Date: 28/10/2020 11:11:29 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : imidazole Task server running : tcp://172.28.1.29:41279 * mo_num 206 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.010880 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.036048 s ] [ CPU TIME: 2.478467 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.010880 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.060343 s ] [ CPU TIME: 4.078783 s ] <<<<< .. * N_int 4 MO map initialized: 227303181 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.012592 GB ] [ VIRT MEM : 4.870811 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.066291 s ] [ CPU TIME: 4.469344 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.012592 GB ] [ VIRT MEM : 4.870811 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.068194 s ] [ CPU TIME: 4.598901 s ] <<<<< .. AO map initialized : 384490315 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.015873 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.079256 s ] [ CPU TIME: 5.331061 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.015915 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.083319 s ] [ CPU TIME: 5.598456 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.015961 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.090495 s ] [ CPU TIME: 5.985711 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.016052 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.096659 s ] [ CPU TIME: 6.300431 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.016270 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.101914 s ] [ CPU TIME: 6.655425 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.016270 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.103247 s ] [ CPU TIME: 6.748603 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017746 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.255980 s ] [ CPU TIME: 15.926046 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.017883 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.265158 s ] [ CPU TIME: 16.521768 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.017910 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.268744 s ] [ CPU TIME: 16.730253 s ] <<<<< .. .. >>>>> [ RES MEM : 0.017921 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.271443 s ] [ CPU TIME: 16.908565 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.220470 1.090138 0.000000 C 6.000000 -0.807622 -0.859083 0.000000 C 6.000000 0.551194 -1.021351 0.000000 N 7.000000 -1.007266 0.502268 0.000000 N 7.000000 1.186497 0.201529 0.000000 H 1.000000 0.346620 2.157711 0.000000 H 1.000000 -1.891812 0.974232 0.000000 H 1.000000 -1.621208 -1.558740 0.000000 H 1.000000 1.104255 -1.942086 0.000000 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 2202.68785476685 MB Number of AO integrals : 191596254 cpu time : 3543.32258400000 s wall time : 53.5619359016418 s ( x 66.1537437800374 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 1.980637 GB ] [ VIRT MEM : 7.397545 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53.775469 s ] [ CPU TIME: 3551.729692 s ] <<<<< .. Buffers : 364.4832 MB / core 25.95745 % in 28.0175650119781 s 2198.03646850586 MB 50.63830 % in 48.5765528678894 s 2326.48949432373 MB 82.55319 % in 67.2167608737946 s 2333.34860610962 MB Molecular integrals provided: Size of MO map 2335.11589813232 MB Number of MO integrals: 122277981 cpu time : 4773.97756400000 s wall time : 74.1065230369568 s ( x 64.4204770154879 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 5.095772 GB ] [ VIRT MEM : 10.556320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.848631 s ] [ CPU TIME: 8329.317910 s ] <<<<< .. * mo_label Canonical .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 5.095772 GB ] [ VIRT MEM : 10.556320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.865765 s ] [ CPU TIME: 8330.496773 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 5.095772 GB ] [ VIRT MEM : 10.556320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.888001 s ] [ CPU TIME: 8332.026814 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 5.095772 GB ] [ VIRT MEM : 10.556320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.888826 s ] [ CPU TIME: 8332.083619 s ] <<<<< .. .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 5.101776 GB ] [ VIRT MEM : 10.562290 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.917759 s ] [ CPU TIME: 8334.074756 s ] <<<<< .. .. >>>>> [ RES MEM : 5.101898 GB ] [ VIRT MEM : 10.562290 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.953117 s ] [ CPU TIME: 8336.480701 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 5.101898 GB ] [ VIRT MEM : 10.562290 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.953984 s ] [ CPU TIME: 8336.540529 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 5.102135 GB ] [ VIRT MEM : 10.568260 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.955546 s ] [ CPU TIME: 8336.641515 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 5.137016 GB ] [ VIRT MEM : 10.615181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.961483 s ] [ CPU TIME: 8337.036748 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 5.137016 GB ] [ VIRT MEM : 10.615181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.962303 s ] [ CPU TIME: 8337.092977 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 5.137016 GB ] [ VIRT MEM : 10.615181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.977472 s ] [ CPU TIME: 8338.122691 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 5.137016 GB ] [ VIRT MEM : 10.615181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.978183 s ] [ CPU TIME: 8338.171539 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 7.140553 GB ] [ VIRT MEM : 12.621048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 132.932432 s ] [ CPU TIME: 8412.211282 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 7.140553 GB ] [ VIRT MEM : 12.621048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 132.975992 s ] [ CPU TIME: 8412.212116 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 7.143295 GB ] [ VIRT MEM : 12.687267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.047456 s ] [ CPU TIME: 8414.795000 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 7.143295 GB ] [ VIRT MEM : 12.687267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.058694 s ] [ CPU TIME: 8415.568490 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 7.147484 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.096845 s ] [ CPU TIME: 8417.364843 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 7.147484 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.099951 s ] [ CPU TIME: 8417.582291 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.142982 s ] [ CPU TIME: 8420.623914 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.143742 s ] [ CPU TIME: 8420.677540 s ] <<<<< .. .. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.159199 s ] [ CPU TIME: 8421.757210 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.160048 s ] [ CPU TIME: 8421.816998 s ] <<<<< .. .. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.160411 s ] [ CPU TIME: 8421.842637 s ] <<<<< .. * Nuclear repulsion energy 163.5043497210638 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.164073 s ] [ CPU TIME: 8422.098686 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 7.155811 GB ] [ VIRT MEM : 12.697147 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.175790 s ] [ CPU TIME: 8422.928568 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 7.155811 GB ] [ VIRT MEM : 12.697147 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.176642 s ] [ CPU TIME: 8422.989515 s ] <<<<< .. * Target maximum memory (GB) 2000 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 7.155811 GB ] [ VIRT MEM : 12.697147 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.189271 s ] [ CPU TIME: 8423.884250 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.156643 GB ] [ VIRT MEM : 12.697147 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.231993 s ] [ CPU TIME: 8426.910628 s ] <<<<< .. * Energy of state 1 -224.8947799882117 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 7.157646 GB ] [ VIRT MEM : 12.709343 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.276591 s ] [ CPU TIME: 8430.063855 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 7.157646 GB ] [ VIRT MEM : 12.709343 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.277447 s ] [ CPU TIME: 8430.125149 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 7.158012 GB ] [ VIRT MEM : 12.715313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.278609 s ] [ CPU TIME: 8430.201100 s ] <<<<< .. .. >>>>> [ RES MEM : 7.158012 GB ] [ VIRT MEM : 12.715313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.278975 s ] [ CPU TIME: 8430.227782 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 7.158012 GB ] [ VIRT MEM : 12.715313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.279358 s ] [ CPU TIME: 8430.254934 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.8947799882117 * Estimated memory/thread (Gb) 0.2384185791015625E-06 * Number of virtual MOs 0 * Number of active MOs 201 Active MOs: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 7.160122 GB ] [ VIRT MEM : 12.732006 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.345865 s ] [ CPU TIME: 8434.293227 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 7.160366 GB ] [ VIRT MEM : 12.732006 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.514538 s ] [ CPU TIME: 8453.275047 s ] <<<<< .. .. >>>>> [ RES MEM : 7.161346 GB ] [ VIRT MEM : 12.732006 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.522733 s ] [ CPU TIME: 8453.829385 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 : 7.161354 GB ] [ VIRT MEM : 12.732010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.565047 s ] [ CPU TIME: 8456.739970 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3536800349053209E-10 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.89477999 # PT2 -1.04906322 0.00000000 # rPT2 -0.72725753 0.00000000 # # E+PT2 -225.94384321 0.00000000 # E+rPT2 -225.62203752 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -224.894779988212 Variance = 3.79810195702964 PT norm = 0.665200764854928 PT2 = -1.04906321792698 rPT2 = -0.727257534921119 E+PT2 = -225.943843206139 +/- 0.000000000000000E+000 E+rPT2 = -225.622037523133 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 7.161354 GB ] [ VIRT MEM : 12.732010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.567405 s ] [ CPU TIME: 8456.904338 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 = 163.504349721064 Ven = -852.577433714697 Vee = 239.655682399467 Vecp = 0.000000000000000E+000 T = 224.522621605954 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 7.179089 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.604192 s ] [ CPU TIME: 8459.459773 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 7.179089 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.607553 s ] [ CPU TIME: 8459.686176 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 7.179089 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.610597 s ] [ CPU TIME: 8459.892021 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.179508 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.638262 s ] [ CPU TIME: 8461.827111 s ] <<<<< .. * Energy of state 1 -224.9109654083970 * 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 : 7.179680 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.686864 s ] [ CPU TIME: 8465.267077 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 7.179680 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.687240 s ] [ CPU TIME: 8465.293958 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9109654083970 .. >>>>> [ RES MEM : 7.186222 GB ] [ VIRT MEM : 12.761440 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.696711 s ] [ CPU TIME: 8465.973902 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 7.186222 GB ] [ VIRT MEM : 12.761440 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.697080 s ] [ CPU TIME: 8466.000724 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 -225.8470610125 0.896E-01 3.7243808364 0.3386640127 3.6362 4 -225.9216701842 0.00 3.7665860008 0.3978232466 3.6363 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.192722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.387105 s ] [ CPU TIME: 8500.197549 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 7.192722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.387475 s ] [ CPU TIME: 8500.224700 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 0.2189462768091751E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.91096541 # PT2 -1.01070478 0.00000000 # rPT2 -0.72305621 0.00000000 # # E+PT2 -225.92167018 0.00000000 # E+rPT2 -225.63402162 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -224.910965408397 Variance = 3.76658600082509 PT norm = 0.630732309757335 PT2 = -1.01070477580858 rPT2 = -0.723056207776876 E+PT2 = -225.921670184206 +/- 0.000000000000000E+000 E+rPT2 = -225.634021616174 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.516666439607 Vee = 239.577878972855 Vecp = 0.000000000000000E+000 T = 224.523472337292 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7273 -227.69650630 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.192909 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.560782 s ] [ CPU TIME: 8512.447299 s ] <<<<< .. * Energy of state 1 -224.9184637035317 * S^2 of state 1 0.2627566696457652E-02 * Saved determinants 10 -------------------------------------------------------------------------------- * Number of unique beta determinants 7 * Number of unique alpha determinants 6 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.193081 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.612899 s ] [ CPU TIME: 8516.080294 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 7.193081 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.613293 s ] [ CPU TIME: 8516.108105 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9184637035317 .. >>>>> [ RES MEM : 7.193081 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.618500 s ] [ CPU TIME: 8516.476918 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 7.193081 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.618882 s ] [ CPU TIME: 8516.504171 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 -225.8299233668 0.979E-01 3.6947605735 0.3184366033 3.7370 9 -225.9108401885 0.00 3.7527856302 0.3758590897 3.7372 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.193588 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 148.375198 s ] [ CPU TIME: 8566.714584 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 7.193588 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 148.375606 s ] [ CPU TIME: 8566.741764 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 0.3179186832679460E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.91846370 # PT2 -0.99237648 0.00000000 # rPT2 -0.72127770 0.00000000 # # E+PT2 -225.91084019 0.00000000 # E+rPT2 -225.63974141 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 2.627566696457652E-003 E = -224.918463703532 Variance = 3.75278563018730 PT norm = 0.613073478241795 PT2 = -0.992376484974071 rPT2 = -0.721277703789790 E+PT2 = -225.910840188506 +/- 0.000000000000000E+000 E+rPT2 = -225.639741407321 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.488783236673 Vee = 239.542550654571 Vecp = 0.000000000000000E+000 T = 224.523419157506 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7231 -227.95942011 -0.7273 -227.76091896 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.193626 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 149.153098 s ] [ CPU TIME: 8582.418826 s ] <<<<< .. * Energy of state 1 -224.9265670510466 * S^2 of state 1 0.7845974544777197E-03 * Saved determinants 20 -------------------------------------------------------------------------------- * Number of unique beta determinants 10 * Number of unique alpha determinants 10 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 149.205842 s ] [ CPU TIME: 8585.981674 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 149.206212 s ] [ CPU TIME: 8586.007450 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9265670510466 .. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 149.211295 s ] [ CPU TIME: 8586.356250 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 149.211664 s ] [ CPU TIME: 8586.382300 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 -225.7494696241 0.182 3.5494845849 0.2752484262 3.8625 19 -225.9017842243 0.00 3.7334641659 0.3612974481 4.5146 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 153.749436 s ] [ CPU TIME: 8675.328058 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 153.749809 s ] [ CPU TIME: 8675.353625 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 0.4248612912681983E-01 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.92656705 # PT2 -0.97521717 0.00000000 # rPT2 -0.71638801 0.00000000 # # E+PT2 -225.90178422 0.00000000 # E+rPT2 -225.64295506 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 7.845974544777197E-004 E = -224.926567051047 Variance = 3.73346416593640 PT norm = 0.601080234318972 PT2 = -0.975217173236045 rPT2 = -0.716388012484045 E+PT2 = -225.901784224283 +/- 0.000000000000000E+000 E+rPT2 = -225.642955063531 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.494839823988 Vee = 239.528393610582 Vecp = 0.000000000000000E+000 T = 224.535529441295 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7213 -226.11378740 -0.7231 -226.49928885 -0.7273 -227.02774066 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.194008 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 153.802246 s ] [ CPU TIME: 8678.844376 s ] <<<<< .. * Energy of state 1 -224.9352366981868 * S^2 of state 1 0.1801936946699646E-04 * Saved determinants 40 -------------------------------------------------------------------------------- * Number of unique beta determinants 16 * Number of unique alpha determinants 16 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.194088 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 153.851825 s ] [ CPU TIME: 8682.183710 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 7.194088 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 153.852197 s ] [ CPU TIME: 8682.209692 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9352366981868 .. >>>>> [ RES MEM : 7.194088 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 153.857543 s ] [ CPU TIME: 8682.577006 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 7.194088 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 153.857910 s ] [ CPU TIME: 8682.602602 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 -225.7959943168 0.120 3.7738402378 0.2789163628 5.8869 39 -225.8929180187 0.00 3.7140712131 0.3474359784 5.8875 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.194847 GB ] [ VIRT MEM : 12.766834 GB ] <<<<< .. .. >>>>> [ WALL TIME: 159.769033 s ] [ CPU TIME: 8864.002371 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 7.194847 GB ] [ VIRT MEM : 12.766834 GB ] <<<<< .. .. >>>>> [ WALL TIME: 159.769418 s ] [ CPU TIME: 8864.026306 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 0.5385609744805889E-01 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.93523670 # PT2 -0.95768132 0.00000000 # rPT2 -0.71074347 0.00000000 # # E+PT2 -225.89291802 0.00000000 # E+rPT2 -225.64598017 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 1.801936946699646E-005 E = -224.935236698187 Variance = 3.71407121312228 PT norm = 0.589437001234414 PT2 = -0.957681320497412 rPT2 = -0.710743468210926 E+PT2 = -225.892918018684 +/- 0.000000000000000E+000 E+rPT2 = -225.645980166398 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.528725654810 Vee = 239.535048693959 Vecp = 0.000000000000000E+000 T = 224.554090541600 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7164 -226.02689172 -0.7213 -226.06598402 -0.7231 -226.25952902 -0.7273 -226.60916870 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.195583 GB ] [ VIRT MEM : 12.768745 GB ] <<<<< .. .. >>>>> [ WALL TIME: 159.852732 s ] [ CPU TIME: 8869.191241 s ] <<<<< .. * Energy of state 1 -224.9444120074430 * S^2 of state 1 0.2287494448073997E-02 * Saved determinants 80 -------------------------------------------------------------------------------- * Number of unique beta determinants 34 * Number of unique alpha determinants 34 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.195820 GB ] [ VIRT MEM : 12.768913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 159.907053 s ] [ CPU TIME: 8872.664431 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 7.195820 GB ] [ VIRT MEM : 12.768913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 159.907436 s ] [ CPU TIME: 8872.689908 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9444120074430 .. >>>>> [ RES MEM : 7.195820 GB ] [ VIRT MEM : 12.768913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 159.912818 s ] [ CPU TIME: 8873.043804 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 7.195820 GB ] [ VIRT MEM : 12.768913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 159.913183 s ] [ CPU TIME: 8873.068212 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 -225.7720019133 0.139 3.7643065549 0.2610824052 8.0992 78 -225.8841259704 0.00 3.6900201744 0.3343224061 8.8115 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.202602 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168.759994 s ] [ CPU TIME: 9325.749528 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 7.202602 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168.760374 s ] [ CPU TIME: 9325.773932 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 0.6583412135461006E-01 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.94441201 # PT2 -0.93971396 0.00000000 # rPT2 -0.70426305 0.00000000 # # E+PT2 -225.88412597 0.00000000 # E+rPT2 -225.64867505 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 2.287494448073997E-003 E = -224.944412007443 Variance = 3.69002017444806 PT norm = 0.578206196896617 PT2 = -0.939713962942077 rPT2 = -0.704263046640896 E+PT2 = -225.884125970385 +/- 0.000000000000000E+000 E+rPT2 = -225.648675054084 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.524314645698 Vee = 239.513826985350 Vecp = 0.000000000000000E+000 T = 224.561725931841 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7107 -225.94154332 -0.7164 -225.98006006 -0.7213 -226.01717663 -0.7231 -226.13770341 -0.7273 -226.37275268 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.203590 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168.819818 s ] [ CPU TIME: 9329.656338 s ] <<<<< .. * Energy of state 1 -224.9551551301510 * S^2 of state 1 0.8964980396519971E-02 * Saved determinants 160 -------------------------------------------------------------------------------- * Number of unique beta determinants 65 * Number of unique alpha determinants 65 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.203663 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168.875204 s ] [ CPU TIME: 9333.384054 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 7.203663 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168.875595 s ] [ CPU TIME: 9333.412394 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9551551301510 .. >>>>> [ RES MEM : 7.203663 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168.880751 s ] [ CPU TIME: 9333.782155 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 7.203663 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168.881117 s ] [ CPU TIME: 9333.808934 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 -225.7102745743 0.199 3.6884488292 0.2345187758 9.6838 72 -225.8555142405 0.116E-01 3.6476973857 0.3100992989 11.0846 123 -225.8676433097 0.696E-02 3.6551174662 0.3172415490 12.1263 135 -225.8689851243 0.635E-02 3.6548308518 0.3181448551 13.1420 149 -225.8699653620 0.576E-02 3.6571519885 0.3184684434 14.1950 156 -225.8752521442 0.00 3.6624160385 0.3208984987 14.4747 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.204052 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 183.379585 s ] [ CPU TIME: 10224.295438 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 7.204052 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 183.379964 s ] [ CPU TIME: 10224.319336 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 0.7976168191044399E-01 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.95515513 # PT2 -0.92009701 0.00000000 # rPT2 -0.69656905 0.00000000 # # E+PT2 -225.87525214 0.00000000 # E+rPT2 -225.65172418 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 8.964980396519971E-003 E = -224.955155130151 Variance = 3.66241603854100 PT norm = 0.566479036445011 PT2 = -0.920097014088633 rPT2 = -0.696569051272382 E+PT2 = -225.875252144240 +/- 0.000000000000000E+000 E+rPT2 = -225.651724181423 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.512912990029 Vee = 239.487739705114 Vecp = 0.000000000000000E+000 T = 224.565668433700 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7043 -225.92777422 -0.7107 -225.93382903 -0.7164 -225.95687723 -0.7213 -225.98502529 -0.7231 -226.06561971 -0.7273 -226.22813366 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 183.486399 s ] [ CPU TIME: 10231.502425 s ] <<<<< .. * Energy of state 1 -224.9697114899798 * S^2 of state 1 0.1759536416877209E-01 * Saved determinants 320 -------------------------------------------------------------------------------- * Number of unique beta determinants 109 * Number of unique alpha determinants 109 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 183.548274 s ] [ CPU TIME: 10235.550118 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 183.548651 s ] [ CPU TIME: 10235.578416 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9697114899798 .. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 183.553856 s ] [ CPU TIME: 10235.951586 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 183.554223 s ] [ CPU TIME: 10235.978293 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 -225.7202348052 0.173 3.6029034708 0.2273242600 11.1076 75 -225.8489892722 0.992E-02 3.6081547621 0.2956961969 12.3365 76 -225.8492702959 0.979E-02 3.6081578687 0.2958808918 13.6108 129 -225.8586335209 0.587E-02 3.6149586916 0.3013968127 14.9263 152 -225.8592339554 0.511E-02 3.6148325613 0.3017455006 16.4987 161 -225.8598551854 0.483E-02 3.6144724665 0.3021920074 17.6742 180 -225.8613091938 0.434E-02 3.6167150653 0.3029351634 18.9529 199 -225.8621236486 0.399E-02 3.6232552807 0.3028444372 20.0791 218 -225.8623895259 0.368E-02 3.6263128261 0.3026617610 21.9676 230 -225.8616136563 0.378E-02 3.6273174497 0.3020994521 23.0452 258 -225.8620122911 0.342E-02 3.6257682764 0.3024718397 24.4359 281 -225.8621658760 0.317E-02 3.6273877273 0.3023801470 25.4417 299 -225.8610099728 0.347E-02 3.6306152065 0.3015247116 26.4577 313 -225.8636633143 0.00 3.6255382789 0.3033773959 27.3289 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.214211 GB ] [ VIRT MEM : 12.774982 GB ] <<<<< .. .. >>>>> [ WALL TIME: 210.909854 s ] [ CPU TIME: 12043.801649 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 7.214211 GB ] [ VIRT MEM : 12.774982 GB ] <<<<< .. .. >>>>> [ WALL TIME: 210.910236 s ] [ CPU TIME: 12043.824515 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 0.9848977875120646E-01 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.96971149 # PT2 -0.89395182 0.00000000 # rPT2 -0.68587335 0.00000000 # # E+PT2 -225.86366331 0.00000000 # E+rPT2 -225.65558484 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 1.759536416877209E-002 E = -224.969711489980 Variance = 3.62553827894515 PT norm = 0.550797055051239 PT2 = -0.893951824351459 rPT2 = -0.685873352718633 E+PT2 = -225.863663314331 +/- 0.000000000000000E+000 E+rPT2 = -225.655584842698 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.496083869208 Vee = 239.450722370095 Vecp = 0.000000000000000E+000 T = 224.571300288070 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6966 -225.90315396 -0.7043 -225.91270403 -0.7107 -225.92019744 -0.7164 -225.93614663 -0.7213 -225.95710337 -0.7231 -226.01132229 -0.7273 -226.12263194 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.225399 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211.270613 s ] [ CPU TIME: 12068.164696 s ] <<<<< .. * Energy of state 1 -224.9891580837360 * S^2 of state 1 0.1973092732491255E-01 * Saved determinants 640 -------------------------------------------------------------------------------- * Number of unique beta determinants 217 * Number of unique alpha determinants 217 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.225483 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211.746890 s ] [ CPU TIME: 12085.418007 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 7.225483 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211.747271 s ] [ CPU TIME: 12085.445435 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9891580837360 .. >>>>> [ RES MEM : 7.225483 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211.752811 s ] [ CPU TIME: 12085.843093 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 7.225483 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211.753178 s ] [ CPU TIME: 12085.869884 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 -225.6816476009 0.202 3.6267971752 0.2042036750 18.2835 148 -225.8482898844 0.560E-02 3.5759093952 0.2823614739 20.3615 189 -225.8513454541 0.456E-02 3.5753804405 0.2842153555 21.5325 196 -225.8510366367 0.443E-02 3.5761722879 0.2838860255 22.5923 222 -225.8496945047 0.424E-02 3.5780084550 0.2826894268 23.9185 237 -225.8509901524 0.406E-02 3.5810392527 0.2832430058 25.6024 244 -225.8511569630 0.395E-02 3.5800575401 0.2834317571 26.7657 266 -225.8514311201 0.373E-02 3.5795788513 0.2835891017 28.2461 286 -225.8507416400 0.355E-02 3.5805115813 0.2830746119 29.4537 311 -225.8493402220 0.360E-02 3.5794750251 0.2823304330 30.7284 313 -225.8493879183 0.358E-02 3.5792663640 0.2823783046 31.8745 334 -225.8505683794 0.343E-02 3.5803769062 0.2830262025 33.0254 359 -225.8501814715 0.325E-02 3.5789656945 0.2828382373 34.1885 376 -225.8487345681 0.334E-02 3.5755986375 0.2821909580 35.3944 388 -225.8491911447 0.324E-02 3.5761933981 0.2823928937 36.4984 400 -225.8501213658 0.320E-02 3.5797178042 0.2826432247 37.5834 416 -225.8501017906 0.320E-02 3.5807472469 0.2825399069 38.7157 422 -225.8501970925 0.316E-02 3.5802648628 0.2826434485 39.7987 456 -225.8501044267 0.307E-02 3.5770926190 0.2828255873 41.1754 466 -225.8505427848 0.302E-02 3.5779612768 0.2830332363 42.3744 490 -225.8510133889 0.288E-02 3.5776117153 0.2833387728 43.4693 497 -225.8510949565 0.283E-02 3.5771780229 0.2834300906 44.4892 514 -225.8516737137 0.277E-02 3.5784816000 0.2836885980 45.5473 532 -225.8509321809 0.278E-02 3.5780279542 0.2832255443 46.8138 540 -225.8501555523 0.287E-02 3.5758054653 0.2829200714 48.3208 567 -225.8504721780 0.273E-02 3.5744251840 0.2832487507 49.4371 584 -225.8501607371 0.273E-02 3.5759475132 0.2828984304 50.5417 606 -225.8504019368 0.263E-02 3.5748900627 0.2831497933 51.8316 630 -225.8520170742 0.00 3.5750957965 0.2840177515 52.8356 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.226273 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.614779 s ] [ CPU TIME: 15733.970593 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 7.226273 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.615146 s ] [ CPU TIME: 15733.994347 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 0.1231483338518517 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.98915808 # PT2 -0.86285899 0.00000000 # rPT2 -0.67199927 0.00000000 # # E+PT2 -225.85201707 0.00000000 # E+rPT2 -225.66115735 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 1.973092732491255E-002 E = -224.989158083736 Variance = 3.57509579646215 PT norm = 0.532933158543014 PT2 = -0.862858990414702 rPT2 = -0.671999269031717 E+PT2 = -225.852017074151 +/- 0.000000000000000E+000 E+rPT2 = -225.661157352768 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.448271602003 Vee = 239.388291899788 Vecp = 0.000000000000000E+000 T = 224.566471897415 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6859 -225.93106510 -0.6966 -225.91966621 -0.7043 -225.91960763 -0.7107 -225.92205578 -0.7164 -225.93084951 -0.7213 -225.94438534 -0.7231 -225.98016445 =========== =================== * Number of unique alpha determinants 389 * Number of unique beta determinants 389 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.686214 s ] [ CPU TIME: 15738.424106 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.687259 s ] [ CPU TIME: 15738.495684 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.688610 s ] [ CPU TIME: 15738.588382 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.689414 s ] [ CPU TIME: 15738.643458 s ] <<<<< .. .. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.689767 s ] [ CPU TIME: 15738.667987 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) 0.3389708697795868E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -224.9891795581 0.019698 0.153E-01 2 -225.0147359668 0.024477 0.101E-02 3 -225.0149546907 0.023989 0.397E-04 4 -225.0149785214 0.024280 0.669E-06 5 -225.0149790687 0.024288 0.215E-07 6 -225.0149790887 0.024289 0.590E-09 7 -225.0149790893 0.024289 0.136E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.227192 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.779853 s ] [ CPU TIME: 15744.981798 s ] <<<<< .. .. >>>>> [ RES MEM : 7.227192 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.780264 s ] [ CPU TIME: 15745.010779 s ] <<<<< .. * Energy of state 1 -225.0149790893474 * S^2 of state 1 0.2428872686481483E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.227348 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.876741 s ] [ CPU TIME: 15750.340925 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 7.227348 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.877115 s ] [ CPU TIME: 15750.368190 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 43 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.0149790893474 .. >>>>> [ RES MEM : 7.227348 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.890305 s ] [ CPU TIME: 15751.310676 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 7.227348 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.890676 s ] [ CPU TIME: 15751.338356 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 43 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4772809743881225E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.8369813406 0.374E-03 3.5085178698 0.2593868513 31.6634 4 -225.8370314471 0.216E-03 3.5094142879 0.2593558047 33.6125 8 -225.8370659810 0.208E-03 3.5093579368 0.2593672501 36.6821 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.225925 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.615149 s ] [ CPU TIME: 18206.173645 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 7.225925 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.615534 s ] [ CPU TIME: 18206.196730 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 43 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1555015579960419 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.01497909 # PT2 -0.82208689 0.00020846 # rPT2 -0.65277773 0.00016553 # # E+PT2 -225.83706598 0.00020846 # E+rPT2 -225.66775682 0.00016553 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 2.428872686481483E-002 E = -225.014979089347 Variance = 3.50935793679427 PT norm = 0.509281111081329 PT2 = -0.822086891689460 rPT2 = -0.652777727562329 E+PT2 = -225.837065981037 +/- 2.084619136811298E-004 E+rPT2 = -225.667756816910 +/- 1.655290890436258E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.397042883539 Vee = 239.314042652528 Vecp = 0.000000000000000E+000 T = 224.563671420600 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6720 -225.89187949 -0.6859 -225.90697719 -0.6966 -225.90848621 -0.7043 -225.91076979 -0.7107 -225.91359758 -0.7164 -225.91990836 -0.7213 -225.92943998 =========== =================== * Number of unique alpha determinants 670 * Number of unique beta determinants 671 .. >>>>> [ RES MEM : 7.226776 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.685889 s ] [ CPU TIME: 18210.533560 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) 0.6222873926162720E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.0150221526 0.024196 0.176E-01 2 -225.0478013189 0.029826 0.113E-02 3 -225.0480745399 0.029175 0.333E-04 4 -225.0481015452 0.029577 0.617E-06 5 -225.0481022278 0.029584 0.246E-07 6 -225.0481022525 0.029584 0.659E-09 7 -225.0481022533 0.029584 0.209E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.227718 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.797052 s ] [ CPU TIME: 18218.016932 s ] <<<<< .. .. >>>>> [ RES MEM : 7.227718 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.797458 s ] [ CPU TIME: 18218.045135 s ] <<<<< .. * Energy of state 1 -225.0481022532782 * S^2 of state 1 0.2958409532178079E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.227882 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.939911 s ] [ CPU TIME: 18224.731870 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 7.227882 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.940300 s ] [ CPU TIME: 18224.758837 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 57 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.0481022532782 .. >>>>> [ RES MEM : 7.227882 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.953479 s ] [ CPU TIME: 18225.662868 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 7.227882 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.953850 s ] [ CPU TIME: 18225.688766 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 57 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7265408039093017E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.8228011079 0.145E-02 3.4268045733 0.2325375629 61.3033 8 -225.8221653650 0.246E-03 3.4232879988 0.2324025635 70.3378 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.271736 GB ] [ VIRT MEM : 12.824139 GB ] <<<<< .. .. >>>>> [ WALL TIME: 372.330326 s ] [ CPU TIME: 22832.855400 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 7.271736 GB ] [ VIRT MEM : 12.824139 GB ] <<<<< .. .. >>>>> [ WALL TIME: 372.330703 s ] [ CPU TIME: 22832.880116 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 57 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1962147327024601 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.04810225 # PT2 -0.77400164 0.00014263 # rPT2 -0.62807811 0.00011574 # # E+PT2 -225.82210390 0.00014263 # E+rPT2 -225.67618036 0.00011574 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 2.958409532178079E-002 E = -225.048102253278 Variance = 3.42427505362282 PT norm = 0.482009773661388 PT2 = -0.774001642499777 rPT2 = -0.628078106737723 E+PT2 = -225.822103895778 +/- 1.426345710991263E-004 E+rPT2 = -225.676180360016 +/- 1.157434900033978E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.403514489568 Vee = 239.266207047137 Vecp = 0.000000000000000E+000 T = 224.584855468089 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6528 -225.89037972 -0.6720 -225.89098907 -0.6859 -225.89845388 -0.6966 -225.90103094 -0.7043 -225.90348249 -0.7107 -225.90606357 -0.7164 -225.91068440 =========== =================== * Number of unique alpha determinants 1155 * Number of unique beta determinants 1154 .. >>>>> [ RES MEM : 7.272472 GB ] [ VIRT MEM : 12.824139 GB ] <<<<< .. .. >>>>> [ WALL TIME: 372.405005 s ] [ CPU TIME: 22837.780912 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) 0.1156704127788544E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.0481108295 0.029578 0.198E-01 2 -225.0883794570 0.032856 0.130E-02 3 -225.0887507319 0.032025 0.427E-04 4 -225.0887904403 0.032498 0.821E-06 5 -225.0887915727 0.032536 0.323E-07 6 -225.0887916113 0.032537 0.118E-08 7 -225.0887916127 0.032537 0.528E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.279423 GB ] [ VIRT MEM : 12.827595 GB ] <<<<< .. .. >>>>> [ WALL TIME: 372.512544 s ] [ CPU TIME: 22845.341898 s ] <<<<< .. .. >>>>> [ RES MEM : 7.279423 GB ] [ VIRT MEM : 12.827595 GB ] <<<<< .. .. >>>>> [ WALL TIME: 372.512934 s ] [ CPU TIME: 22845.370765 s ] <<<<< .. * Energy of state 1 -225.0887916127344 * S^2 of state 1 0.3253715868563491E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.278801 GB ] [ VIRT MEM : 12.826439 GB ] <<<<< .. .. >>>>> [ WALL TIME: 372.751801 s ] [ CPU TIME: 22855.770482 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 7.278801 GB ] [ VIRT MEM : 12.826439 GB ] <<<<< .. .. >>>>> [ WALL TIME: 372.752188 s ] [ CPU TIME: 22855.798844 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 72 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.0887916127344 .. >>>>> [ RES MEM : 7.279186 GB ] [ VIRT MEM : 12.828049 GB ] <<<<< .. .. >>>>> [ WALL TIME: 372.765294 s ] [ CPU TIME: 22856.737418 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 7.279186 GB ] [ VIRT MEM : 12.828049 GB ] <<<<< .. .. >>>>> [ WALL TIME: 372.765677 s ] [ CPU TIME: 22856.765568 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 72 * pt2_n_tasks_max 1 * Number of tasks 5120 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1225056588649750 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.8064238499 0.917E-03 3.3141666081 0.2032021874 114.3978 19 -225.8070423152 0.187E-03 3.3165495382 0.2033669957 127.6780 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.391029 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 500.487720 s ] [ CPU TIME: 32001.801515 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 7.391029 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 500.488106 s ] [ CPU TIME: 32001.829689 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 72 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2453073242585778 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.08879161 # PT2 -0.71826959 0.00017877 # rPT2 -0.59688047 0.00014856 # # E+PT2 -225.80706121 0.00017877 # E+rPT2 -225.68567209 0.00014856 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 3.253715868563491E-002 E = -225.088791612734 Variance = 3.31665332488455 PT norm = 0.450968487974190 PT2 = -0.718269594619276 rPT2 = -0.596880474310737 E+PT2 = -225.807061207354 +/- 1.787704639395438E-004 E+rPT2 = -225.685672087045 +/- 1.485578675588307E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.412524125815 Vee = 239.197880622328 Vecp = 0.000000000000000E+000 T = 224.621502169688 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6281 -225.86727005 -0.6528 -225.87670530 -0.6720 -225.88100600 -0.6859 -225.88710386 -0.6966 -225.89039261 -0.7043 -225.89315711 -0.7107 -225.89576901 =========== =================== * Number of unique alpha determinants 1950 * Number of unique beta determinants 1950 .. >>>>> [ RES MEM : 7.392460 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 500.578822 s ] [ CPU TIME: 32008.201020 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) 0.2155869826674461E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.0888153048 0.032577 0.214E-01 2 -225.1373462209 0.038059 0.122E-02 3 -225.1377635947 0.037037 0.409E-04 4 -225.1378066832 0.037440 0.578E-06 5 -225.1378075786 0.037479 0.213E-07 6 -225.1378076070 0.037479 0.953E-09 7 -225.1378076081 0.037480 0.286E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.404152 GB ] [ VIRT MEM : 12.939030 GB ] <<<<< .. .. >>>>> [ WALL TIME: 500.768090 s ] [ CPU TIME: 32021.605944 s ] <<<<< .. .. >>>>> [ RES MEM : 7.401699 GB ] [ VIRT MEM : 12.934441 GB ] <<<<< .. .. >>>>> [ WALL TIME: 500.768835 s ] [ CPU TIME: 32021.659307 s ] <<<<< .. * Energy of state 1 -225.1378076080937 * S^2 of state 1 0.3747975361696575E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.399723 GB ] [ VIRT MEM : 12.931725 GB ] <<<<< .. .. >>>>> [ WALL TIME: 501.294633 s ] [ CPU TIME: 32045.611239 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 7.399723 GB ] [ VIRT MEM : 12.931725 GB ] <<<<< .. .. >>>>> [ WALL TIME: 501.295046 s ] [ CPU TIME: 32045.641070 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 87 * pt2_n_tasks_max 2 * PT2 Energy denominator -225.1378076080937 .. >>>>> [ RES MEM : 7.400063 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 501.308086 s ] [ CPU TIME: 32046.563091 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 7.400063 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 501.308454 s ] [ CPU TIME: 32046.589353 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 87 * pt2_n_tasks_max 2 * Number of tasks 10669 * Number of fragmented tasks 429 * Number of threads for PT2 72 * Memory (Gb) 0.2222451448440552 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.7918540878 0.141E-02 3.1770540205 0.1733498439 111.7684 8 -225.7923310923 0.481E-03 3.1782854070 0.1734979249 132.6119 9 -225.7928322101 0.507E-03 3.1805356284 0.1736360392 134.0205 12 -225.7930908747 0.432E-03 3.1814622080 0.1737122199 150.8378 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.568375 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 653.544362 s ] [ CPU TIME: 42957.857758 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 7.568375 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 653.544755 s ] [ CPU TIME: 42957.886003 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 87 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3032712500831359 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.13780761 # PT2 -0.65532065 0.00032456 # rPT2 -0.55832635 0.00027652 # # E+PT2 -225.79312826 0.00032456 # E+rPT2 -225.69613396 0.00027652 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 3.747975361696575E-002 E = -225.137807608094 Variance = 3.18154588587205 PT norm = 0.416801290209076 PT2 = -0.655320653482551 rPT2 = -0.558326348993288 E+PT2 = -225.793128261576 +/- 3.245567188736065E-004 E+rPT2 = -225.696133957087 +/- 2.765189330245435E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.435264471907 Vee = 239.128047364958 Vecp = 0.000000000000000E+000 T = 224.665059777791 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5969 -225.84763883 -0.6281 -225.85570254 -0.6528 -225.86373821 -0.6720 -225.86891697 -0.6859 -225.87440196 -0.6966 -225.87798378 -0.7043 -225.88091794 =========== =================== * Number of unique alpha determinants 3417 * Number of unique beta determinants 3417 .. >>>>> [ RES MEM : 7.569668 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 653.686384 s ] [ CPU TIME: 42967.863508 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) 0.4104668647050858E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.1378101516 0.037485 0.224E-01 2 -225.1946366664 0.041157 0.135E-02 3 -225.1951637168 0.039865 0.393E-04 4 -225.1952122594 0.040192 0.627E-06 5 -225.1952132682 0.040218 0.233E-07 6 -225.1952133024 0.040217 0.888E-09 7 -225.1952133037 0.040217 0.322E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.589180 GB ] [ VIRT MEM : 13.099281 GB ] <<<<< .. .. >>>>> [ WALL TIME: 654.168128 s ] [ CPU TIME: 43002.421562 s ] <<<<< .. .. >>>>> [ RES MEM : 7.581963 GB ] [ VIRT MEM : 13.085411 GB ] <<<<< .. .. >>>>> [ WALL TIME: 654.169556 s ] [ CPU TIME: 43002.524628 s ] <<<<< .. * Energy of state 1 -225.1952133036686 * S^2 of state 1 0.4021734906064982E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.574097 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 654.790399 s ] [ CPU TIME: 43026.493103 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 7.574097 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 654.790823 s ] [ CPU TIME: 43026.524147 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -225.1952133036686 .. >>>>> [ RES MEM : 7.579456 GB ] [ VIRT MEM : 13.081036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 654.807432 s ] [ CPU TIME: 43027.716099 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 7.579456 GB ] [ VIRT MEM : 13.081036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 654.807853 s ] [ CPU TIME: 43027.746827 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 21846 * Number of fragmented tasks 683 * Number of threads for PT2 72 * Memory (Gb) 0.4216868340969085 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.7831926673 0.458E-03 3.0199331941 0.1449066927 154.5559 4 -225.7818376000 0.164E-02 3.0121926962 0.1446015401 165.9363 8 -225.7814578341 0.824E-03 3.0094952162 0.1445341790 218.6317 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.960716 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 873.529678 s ] [ CPU TIME: 58715.566669 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 7.960716 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 873.530098 s ] [ CPU TIME: 58715.596989 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 0.3696436909224431 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.19521330 # PT2 -0.58639088 0.00055986 # rPT2 -0.51233131 0.00048915 # # E+PT2 -225.78160418 0.00055986 # E+rPT2 -225.70754461 0.00048915 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 4.021734906064982E-002 E = -225.195213303669 Variance = 3.01051918653585 PT norm = 0.380202650578999 PT2 = -0.586390876976628 rPT2 = -0.512331308560803 E+PT2 = -225.781604180645 +/- 5.598563792001050E-004 E+rPT2 = -225.707544612229 +/- 4.891480454821874E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.429206981365 Vee = 239.024951441861 Vecp = 0.000000000000000E+000 T = 224.704692514772 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5583 -225.83464605 -0.5969 -225.84005755 -0.6281 -225.84632488 -0.6528 -225.85281394 -0.6720 -225.85769388 -0.6859 -225.86248499 -0.6966 -225.86594329 =========== =================== * Number of unique alpha determinants 5894 * Number of unique beta determinants 5894 .. >>>>> [ RES MEM : 7.965847 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 873.806751 s ] [ CPU TIME: 58735.321694 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) 0.7818230614066124E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.1952238559 0.040217 0.233E-01 2 -225.2609650308 0.041097 0.134E-02 3 -225.2615918920 0.039667 0.448E-04 4 -225.2616516825 0.039870 0.792E-06 5 -225.2616530810 0.039876 0.309E-07 6 -225.2616531276 0.039871 0.153E-08 7 -225.2616531297 0.039871 0.584E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.998524 GB ] [ VIRT MEM : 13.461975 GB ] <<<<< .. .. >>>>> [ WALL TIME: 875.276544 s ] [ CPU TIME: 58840.879733 s ] <<<<< .. .. >>>>> [ RES MEM : 7.983982 GB ] [ VIRT MEM : 13.434135 GB ] <<<<< .. .. >>>>> [ WALL TIME: 875.278975 s ] [ CPU TIME: 58841.054833 s ] <<<<< .. * Energy of state 1 -225.2616531296683 * S^2 of state 1 0.3987079644943898E-01 * Saved determinants 40960 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.969730 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 876.379120 s ] [ CPU TIME: 58885.621408 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 7.969730 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 876.379605 s ] [ CPU TIME: 58885.656403 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * PT2 Energy denominator -225.2616531296683 .. >>>>> [ RES MEM : 7.978920 GB ] [ VIRT MEM : 13.425365 GB ] <<<<< .. .. >>>>> [ WALL TIME: 876.402267 s ] [ CPU TIME: 58887.282577 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 7.978920 GB ] [ VIRT MEM : 13.425365 GB ] <<<<< .. .. >>>>> [ WALL TIME: 876.402734 s ] [ CPU TIME: 58887.316717 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 58267 * Number of fragmented tasks 14325 * Number of threads for PT2 72 * Memory (Gb) 0.8205694377422332 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.7769165736 0.246E-02 2.8208650132 0.1170025803 189.1141 4 -225.7760594808 0.172E-02 2.8150332846 0.1168443216 229.4721 7 -225.7757310733 0.111E-02 2.8124918659 0.1167831775 281.7930 9 -225.7746500982 0.143E-02 2.8073046464 0.1165213290 326.9413 20 -225.7743841028 0.673E-03 2.8065508353 0.1164049756 331.9780 22 -225.7745045414 0.639E-03 2.8067167923 0.1164460045 351.4330 24 -225.7745830237 0.582E-03 2.8078184659 0.1164415410 370.1765 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.629311 GB ] [ VIRT MEM : 13.993061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1258.784330 s ] [ CPU TIME: 86317.397245 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 8.629311 GB ] [ VIRT MEM : 13.993061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1258.784799 s ] [ CPU TIME: 86317.431090 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 0.4439918809943128 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.26165313 # PT2 -0.51292989 0.00058160 # rPT2 -0.45943283 0.00052094 # # E+PT2 -225.77458302 0.00058160 # E+rPT2 -225.72108596 0.00052094 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 3.987079644943898E-002 E = -225.261653129668 Variance = 2.80781846592342 PT norm = 0.341235316145189 PT2 = -0.512929894006113 rPT2 = -0.459432827583347 E+PT2 = -225.774583023674 +/- 5.815950647393137E-004 E+rPT2 = -225.721085957252 +/- 5.209364246929974E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.399265507578 Vee = 238.903968999360 Vecp = 0.000000000000000E+000 T = 224.729293657486 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5123 -225.83869498 -0.5583 -225.83698805 -0.5969 -225.83899327 -0.6281 -225.84271213 -0.6528 -225.84717285 -0.6720 -225.85094482 -0.6859 -225.85469902 =========== =================== * Number of unique alpha determinants 10509 * Number of unique beta determinants 10509 .. >>>>> [ RES MEM : 8.640282 GB ] [ VIRT MEM : 13.993061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1259.595271 s ] [ CPU TIME: 86375.546363 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) 0.1510883793234825 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.2616555389 0.039872 0.226E-01 2 -225.3344813382 0.037818 0.127E-02 3 -225.3351696849 0.036473 0.441E-04 4 -225.3352354308 0.036584 0.845E-06 5 -225.3352370370 0.036581 0.335E-07 6 -225.3352370940 0.036573 0.105E-08 7 -225.3352370959 0.036573 0.407E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 8.716301 GB ] [ VIRT MEM : 14.093204 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1264.757384 s ] [ CPU TIME: 86746.282032 s ] <<<<< .. .. >>>>> [ RES MEM : 8.687172 GB ] [ VIRT MEM : 14.037533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1264.761437 s ] [ CPU TIME: 86746.573772 s ] <<<<< .. * Energy of state 1 -225.3352370959230 * S^2 of state 1 0.3657282605808087E-01 * Saved determinants 81920 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.654831 GB ] [ VIRT MEM : 14.001213 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1266.569597 s ] [ CPU TIME: 86806.781942 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 8.654831 GB ] [ VIRT MEM : 14.001213 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1266.570188 s ] [ CPU TIME: 86806.824848 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * PT2 Energy denominator -225.3352370959230 .. >>>>> [ RES MEM : 8.675949 GB ] [ VIRT MEM : 14.021729 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1266.608247 s ] [ CPU TIME: 86809.557215 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 8.675949 GB ] [ VIRT MEM : 14.021729 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1266.608810 s ] [ CPU TIME: 86809.598201 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * Number of tasks 141840 * Number of fragmented tasks 25595 * Number of threads for PT2 72 * Memory (Gb) 1.618334645032883 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.7691515472 0.233E-02 2.5582004715 0.0898886767 235.4726 6 -225.7707530980 0.189E-02 2.5637028414 0.0903543766 328.3435 9 -225.7696768895 0.137E-02 2.5584464883 0.0901114308 331.3506 12 -225.7701198646 0.109E-02 2.5596268229 0.0902233422 453.3335 20 -225.7705583399 0.842E-03 2.5613483230 0.0903184807 492.0305 21 -225.7703631602 0.824E-03 2.5597352707 0.0902921406 535.1417 22 -225.7702479667 0.794E-03 2.5592937439 0.0902650097 552.7740 25 -225.7703109455 0.713E-03 2.5601349720 0.0902745680 587.0255 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.354561 GB ] [ VIRT MEM : 14.516472 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1854.150114 s ] [ CPU TIME: 128954.252353 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 9.354561 GB ] [ VIRT MEM : 14.516472 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1854.150690 s ] [ CPU TIME: 128954.293900 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 0.5246011964119716 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.33523710 # PT2 -0.43519391 0.00066439 # rPT2 -0.39914660 0.00060936 # # E+PT2 -225.77043101 0.00066439 # E+rPT2 -225.73438369 0.00060936 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 3.657282605808087E-002 E = -225.335237095923 Variance = 2.56047481062292 PT norm = 0.300517824856800 PT2 = -0.435193909994003 rPT2 = -0.399146596466339 E+PT2 = -225.770431005917 +/- 6.643929375837902E-004 E+rPT2 = -225.734383692389 +/- 6.093609622351954E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.475650515734 Vee = 238.824525058320 Vecp = 0.000000000000000E+000 T = 224.811538640428 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4594 -225.82242611 -0.5123 -225.82918941 -0.5583 -225.83124376 -0.5969 -225.83368267 -0.6281 -225.83682685 -0.6528 -225.84040324 -0.6720 -225.84355489 =========== =================== * Number of unique beta determinants 19436 * Number of unique alpha determinants 19436 .. >>>>> [ RES MEM : 9.328854 GB ] [ VIRT MEM : 14.483337 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1857.600936 s ] [ CPU TIME: 129201.311171 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) 0.2956803329288960 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.3352377687 0.036572 0.208E-01 2 -225.4114732935 0.030852 0.110E-02 3 -225.4121618099 0.029751 0.402E-04 4 -225.4122286344 0.029784 0.786E-06 5 -225.4122302903 0.029769 0.298E-07 6 -225.4122303482 0.029761 0.947E-09 7 -225.4122303501 0.029760 0.386E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 9.469769 GB ] [ VIRT MEM : 14.681339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1880.393475 s ] [ CPU TIME: 130830.854705 s ] <<<<< .. .. >>>>> [ RES MEM : 9.401066 GB ] [ VIRT MEM : 14.560234 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1880.402894 s ] [ CPU TIME: 130831.531505 s ] <<<<< .. * Energy of state 1 -225.4122303500769 * S^2 of state 1 0.2976017069224303E-01 * Saved determinants 163840 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.331989 GB ] [ VIRT MEM : 14.486500 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1883.644331 s ] [ CPU TIME: 130910.701580 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 9.331989 GB ] [ VIRT MEM : 14.486500 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1883.645108 s ] [ CPU TIME: 130910.757867 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * PT2 Energy denominator -225.4122303500769 .. >>>>> [ RES MEM : 9.349915 GB ] [ VIRT MEM : 14.504349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1883.720512 s ] [ CPU TIME: 130916.172470 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 9.349915 GB ] [ VIRT MEM : 14.504349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1883.721279 s ] [ CPU TIME: 130916.227121 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * Number of tasks 322887 * Number of fragmented tasks 43894 * Number of threads for PT2 72 * Memory (Gb) 3.213865059614181 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.7698072642 0.463E-02 2.2692942004 0.0676093161 248.6867 4 -225.7705759593 0.316E-02 2.2764679717 0.0677312316 257.0994 5 -225.7711096858 0.246E-02 2.2821355686 0.0677381506 386.5492 8 -225.7716098431 0.164E-02 2.2861294260 0.0677733745 556.6329 13 -225.7727731874 0.134E-02 2.2953606226 0.0678914453 567.0761 15 -225.7725537545 0.117E-02 2.2934917245 0.0678538078 597.5774 16 -225.7728501574 0.114E-02 2.2955545977 0.0679026168 805.9962 20 -225.7728163179 0.102E-02 2.2928651044 0.0679811289 854.7832 27 -225.7729490708 0.915E-03 2.2915994801 0.0680853940 869.2483 28 -225.7728633005 0.877E-03 2.2904690243 0.0680882591 913.9284 29 -225.7730265765 0.862E-03 2.2915683182 0.0681089220 966.7392 31 -225.7731961110 0.814E-03 2.2928883365 0.0681350452 1004.9768 33 -225.7732499200 0.765E-03 2.2933470825 0.0681394543 1037.9842 34 -225.7733390473 0.747E-03 2.2940055735 0.0681561892 1090.7333 37 -225.7733882055 0.705E-03 2.2939593653 0.0681642010 1153.8082 38 -225.7734062160 0.577E-03 2.2936036315 0.0681959866 1155.0032 41 -225.7733775625 0.545E-03 2.2936588688 0.0681827949 1179.2993 43 -225.7733773677 0.523E-03 2.2939683657 0.0681751962 1198.6455 44 -225.7734969574 0.525E-03 2.2947895944 0.0681918732 1213.8493 45 -225.7735417286 0.515E-03 2.2949714405 0.0682022531 1248.3343 46 -225.7736217514 0.510E-03 2.2958537454 0.0682090079 1273.4378 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 11.331177 GB ] [ VIRT MEM : 16.125233 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3158.067088 s ] [ CPU TIME: 222330.629195 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 11.331177 GB ] [ VIRT MEM : 16.125233 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3158.067875 s ] [ CPU TIME: 222330.685200 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 0.6046636515271959 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.41223035 # PT2 -0.36139140 0.00051011 # rPT2 -0.33831525 0.00047754 # # E+PT2 -225.77362175 0.00051011 # E+rPT2 -225.75054560 0.00047754 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 2.976017069224303E-002 E = -225.412230350077 Variance = 2.29585374544096 PT norm = 0.261168543044641 PT2 = -0.361391401356343 rPT2 = -0.338315253561571 E+PT2 = -225.773621751433 +/- 5.101112796042552E-004 E+rPT2 = -225.750545603638 +/- 4.775388298012192E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.632416101203 Vee = 238.793228480403 Vecp = 0.000000000000000E+000 T = 224.922607549659 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3991 -225.84043054 -0.4594 -225.83239287 -0.5123 -225.83280055 -0.5583 -225.83312657 -0.5969 -225.83427172 -0.6281 -225.83618876 -0.6528 -225.83860631 =========== =================== * Number of unique beta determinants 37433 * Number of unique alpha determinants 37435 .. >>>>> [ RES MEM : 11.153477 GB ] [ VIRT MEM : 15.947475 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3172.513190 s ] [ CPU TIME: 223366.760477 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) 0.5854481607675552 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.4122309359 0.029760 0.174E-01 2 -225.4870942026 0.021687 0.906E-03 3 -225.4877319565 0.020952 0.351E-04 4 -225.4877965304 0.020936 0.769E-06 5 -225.4877982145 0.020917 0.316E-07 6 -225.4877982785 0.020911 0.120E-08 7 -225.4877982810 0.020910 0.452E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 11.337646 GB ] [ VIRT MEM : 16.264851 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3270.234801 s ] [ CPU TIME: 230356.021890 s ] <<<<< .. .. >>>>> [ RES MEM : 11.073990 GB ] [ VIRT MEM : 15.897163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3270.299552 s ] [ CPU TIME: 230360.660258 s ] <<<<< .. * Energy of state 1 -225.4877982810461 * S^2 of state 1 0.2090978507355641E-01 * Saved determinants 327680 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 11.037048 GB ] [ VIRT MEM : 15.856133 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3276.517186 s ] [ CPU TIME: 230485.327249 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 11.037048 GB ] [ VIRT MEM : 15.856133 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3276.518350 s ] [ CPU TIME: 230485.408882 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 * PT2 Energy denominator -225.4877982810461 .. >>>>> [ RES MEM : 11.102798 GB ] [ VIRT MEM : 15.924492 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3276.689418 s ] [ CPU TIME: 230497.468375 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 11.102798 GB ] [ VIRT MEM : 15.924492 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3276.690582 s ] [ CPU TIME: 230497.551474 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 * Number of tasks 690868 * Number of fragmented tasks 70623 * Number of threads for PT2 72 * Memory (Gb) 6.404925888776779 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.7802571361 0.167E-02 1.9941428359 0.0506057999 462.1071 4 -225.7788550561 0.190E-02 1.9889022059 0.0502393777 493.7961 5 -225.7804287119 0.221E-02 2.0004715309 0.0504824542 561.5331 6 -225.7794952474 0.211E-02 1.9906789045 0.0504093112 755.2221 9 -225.7773875700 0.183E-02 1.9734682972 0.0501053374 813.9280 12 -225.7781388660 0.156E-02 1.9802506477 0.0502233608 847.5641 13 -225.7779823475 0.146E-02 1.9794173286 0.0501879602 863.2302 14 -225.7774675011 0.145E-02 1.9771963282 0.0500667720 866.0903 15 -225.7773529306 0.135E-02 1.9764870657 0.0500637554 1039.0421 19 -225.7771974536 0.106E-02 1.9755953746 0.0500323036 1347.9262 26 -225.7773767085 0.843E-03 1.9777462888 0.0500524470 1438.3511 28 -225.7776924881 0.827E-03 1.9787485810 0.0501301138 1446.4871 29 -225.7775242483 0.815E-03 1.9775635297 0.0500979570 1489.8251 31 -225.7775872516 0.763E-03 1.9782689974 0.0501042672 1701.4738 34 -225.7777218983 0.704E-03 1.9785598138 0.0501391297 1727.5382 36 -225.7774742487 0.677E-03 1.9774585161 0.0500704712 1773.9845 37 -225.7774613519 0.658E-03 1.9771531912 0.0500719645 1850.3691 38 -225.7773162752 0.657E-03 1.9761982853 0.0500435520 1920.6021 42 -225.7770723306 0.614E-03 1.9753663114 0.0499769821 2066.4982 47 -225.7767773946 0.605E-03 1.9732538282 0.0499346397 2068.9051 48 -225.7769448237 0.609E-03 1.9743986173 0.0499624936 2132.9063 49 -225.7770706711 0.610E-03 1.9751649368 0.0499849590 2176.0429 50 -225.7770480774 0.598E-03 1.9749922786 0.0499794939 2187.4592 51 -225.7770522310 0.586E-03 1.9747346348 0.0499861030 2219.1631 52 -225.7769142944 0.591E-03 1.9736512841 0.0499646551 2264.9332 53 -225.7769431370 0.580E-03 1.9736754125 0.0499762140 2324.0572 55 -225.7770036984 0.562E-03 1.9735548599 0.0499967787 2376.3972 56 -225.7770076096 0.552E-03 1.9732617557 0.0500054449 2379.1381 58 -225.7769800716 0.545E-03 1.9726395320 0.0500099065 2503.2340 61 -225.7771733344 0.573E-03 1.9737994524 0.0500493359 2690.4454 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.919842 GB ] [ VIRT MEM : 19.016827 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5969.135160 s ] [ CPU TIME: 423628.782137 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 14.919842 GB ] [ VIRT MEM : 19.016827 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5969.136339 s ] [ CPU TIME: 423628.867229 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 0.6827280370345166 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.48779828 # PT2 -0.28937478 0.00054605 # rPT2 -0.27558276 0.00052002 # # E+PT2 -225.77717306 0.00054605 # E+rPT2 -225.76338104 0.00052002 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 2.090978507355641E-002 E = -225.487798281046 Variance = 1.97394125114434 PT norm = 0.223711307768696 PT2 = -0.289374782933127 rPT2 = -0.275582761574277 E+PT2 = -225.777173063979 +/- 5.460453827672376E-004 E+rPT2 = -225.763381042620 +/- 5.200200687931195E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.832987262715 Vee = 238.784093008721 Vecp = 0.000000000000000E+000 T = 225.056746251884 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3383 -225.81976691 -0.3991 -225.82862934 -0.4594 -225.82831758 -0.5123 -225.82954954 -0.5583 -225.83036272 -0.5969 -225.83150835 -0.6281 -225.83310538 =========== =================== * Number of unique beta determinants 74122 * Number of unique alpha determinants 74124 .. >>>>> [ RES MEM : 15.006084 GB ] [ VIRT MEM : 19.081776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6037.678210 s ] [ CPU TIME: 428305.203707 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) 1.167766500264406 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.4877996187 0.020910 0.131E-01 2 -225.5550565739 0.012998 0.635E-03 3 -225.5555602481 0.012633 0.286E-04 4 -225.5556165831 0.012622 0.644E-06 5 -225.5556181032 0.012612 0.259E-07 6 -225.5556181613 0.012608 0.102E-08 7 -225.5556181637 0.012608 0.399E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 15.500477 GB ] [ VIRT MEM : 19.824455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6473.973206 s ] [ CPU TIME: 459044.177685 s ] <<<<< .. .. >>>>> [ RES MEM : 14.973137 GB ] [ VIRT MEM : 19.090557 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6474.039682 s ] [ CPU TIME: 459048.952670 s ] <<<<< .. * Energy of state 1 -225.5556181637091 * S^2 of state 1 0.1260768926699831E-01 * Saved determinants 655360 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.857491 GB ] [ VIRT MEM : 18.970417 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6486.298835 s ] [ CPU TIME: 459263.888233 s ] <<<<< .. * Number of generators 655358 .. >>>>> [ RES MEM : 14.857491 GB ] [ VIRT MEM : 18.970417 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6486.300765 s ] [ CPU TIME: 459264.023197 s ] <<<<< .. * Number of selectors 655358 * Number of comb teeth 100 * pt2_n_tasks_max 66 * PT2 Energy denominator -225.5556181637091 .. >>>>> [ RES MEM : 15.013271 GB ] [ VIRT MEM : 19.127655 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6486.657181 s ] [ CPU TIME: 459288.910154 s ] <<<<< .. * Number of generators 655358 .. >>>>> [ RES MEM : 15.013271 GB ] [ VIRT MEM : 19.127655 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6486.659065 s ] [ CPU TIME: 459289.042080 s ] <<<<< .. * Number of selectors 655358 * Number of comb teeth 100 * pt2_n_tasks_max 66 * Number of tasks 1593791 * Number of fragmented tasks 103819 * Number of threads for PT2 72 * Memory (Gb) 12.78708426900208 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.7778042774 0.418E-02 1.5980678636 0.0359037999 931.8616 5 -225.7807044829 0.287E-02 1.6195614709 0.0364014383 1051.6714 8 -225.7812825200 0.194E-02 1.6325360655 0.0364106956 1697.7625 17 -225.7797602510 0.124E-02 1.6229554877 0.0361579523 1806.2976 19 -225.7800203337 0.117E-02 1.6244675971 0.0362143901 1867.1857 20 -225.7799286776 0.112E-02 1.6237091638 0.0361981698 1879.7146 21 -225.7802730585 0.112E-02 1.6267187878 0.0362447232 2254.4546 24 -225.7798408509 0.108E-02 1.6246278066 0.0361737361 2395.7266 28 -225.7805539497 0.950E-03 1.6296819640 0.0362950071 2504.7597 29 -225.7805261564 0.917E-03 1.6289420835 0.0362953227 2512.6557 30 -225.7807582602 0.916E-03 1.6299820949 0.0363484435 2620.0850 32 -225.7807468253 0.870E-03 1.6298352221 0.0363397187 2645.2957 33 -225.7806838912 0.846E-03 1.6290261655 0.0363348365 2752.6126 35 -225.7806633001 0.812E-03 1.6286523468 0.0363300122 2880.8456 36 -225.7805899666 0.792E-03 1.6285493015 0.0363096493 3013.5094 38 -225.7804466570 0.758E-03 1.6272697796 0.0362911824 3114.5099 40 -225.7804618270 0.732E-03 1.6282610588 0.0362826462 3216.3007 41 -225.7805567596 0.720E-03 1.6290936006 0.0362995291 3282.7632 42 -225.7805193813 0.704E-03 1.6287024832 0.0362946001 3600.6314 43 -225.7804383229 0.692E-03 1.6280727328 0.0362794301 3706.2508 48 -225.7805689670 0.637E-03 1.6291239054 0.0363125340 4199.9676 58 -225.7806879539 0.579E-03 1.6301067396 0.0363236982 4202.0826 59 -225.7807197243 0.570E-03 1.6302803717 0.0363300619 4226.8476 60 -225.7806376123 0.566E-03 1.6293365655 0.0363253613 4266.5016 62 -225.7805569726 0.553E-03 1.6287141248 0.0363136081 4319.6086 63 -225.7805839209 0.519E-03 1.6287914668 0.0363155000 4359.9488 65 -225.7804444898 0.513E-03 1.6277456513 0.0362962387 4363.2997 67 -225.7805512421 0.504E-03 1.6283577843 0.0363164065 4556.6186 68 -225.7806198154 0.501E-03 1.6285888495 0.0363330325 4570.5719 69 -225.7806372182 0.494E-03 1.6289629197 0.0363324704 4655.4766 71 -225.7806598902 0.481E-03 1.6288819040 0.0363416188 4766.9587 73 -225.7805260968 0.480E-03 1.6281983958 0.0363152991 4951.3847 76 -225.7803847258 0.471E-03 1.6266727769 0.0363041203 4964.6056 77 -225.7802839419 0.475E-03 1.6260102861 0.0362858064 5028.2118 78 -225.7803524990 0.474E-03 1.6264604571 0.0362974407 5038.2248 79 -225.7802184581 0.487E-03 1.6251505909 0.0362839525 5083.4356 80 -225.7802030281 0.481E-03 1.6253169334 0.0362747694 5179.1366 81 -225.7801934550 0.475E-03 1.6254494728 0.0362687824 5267.8313 82 -225.7801945567 0.469E-03 1.6256840181 0.0362666432 5424.1806 84 -225.7802049164 0.470E-03 1.6254519962 0.0362762746 5452.5508 85 -225.7802954690 0.473E-03 1.6262666102 0.0362856329 5548.7766 86 -225.7803203325 0.468E-03 1.6264949088 0.0362877489 5847.0894 93 -225.7803439669 0.418E-03 1.6264098173 0.0362946071 5950.1167 94 -225.7804113014 0.419E-03 1.6267791207 0.0363086163 5956.4491 96 -225.7804124394 0.414E-03 1.6266340450 0.0363107377 6040.8046 97 -225.7804300986 0.411E-03 1.6267674266 0.0363133403 6163.0176 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.560425 GB ] [ VIRT MEM : 15.922138 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12788.877915 s ] [ CPU TIME: 911336.673492 s ] <<<<< .. * Number of generators 655358 .. >>>>> [ RES MEM : 12.560425 GB ] [ VIRT MEM : 15.922138 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12788.879805 s ] [ CPU TIME: 911336.809475 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 0.7528644752234588 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.55561816 # PT2 -0.22480411 0.00039485 # rPT2 -0.21692694 0.00038102 # # E+PT2 -225.78042227 0.00039485 # E+rPT2 -225.77254511 0.00038102 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 1.260768926699831E-002 E = -225.555618163709 Variance = 1.62663383792052 PT norm = 0.190558484981712 PT2 = -0.224804110740941 rPT2 = -0.216926943261328 E+PT2 = -225.780422274450 +/- 3.948536473246849E-004 E+rPT2 = -225.772545106970 +/- 3.810179203014517E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.029327678811 Vee = 238.794544236560 Vecp = 0.000000000000000E+000 T = 225.174815557478 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2756 -225.80643659 -0.3383 -225.81242294 -0.3991 -225.81951256 -0.4594 -225.82165402 -0.5123 -225.82372976 -0.5583 -225.82515444 -0.5969 -225.82656325 =========== =================== * Number of unique beta determinants 153699 * Number of unique alpha determinants 153714 .. >>>>> [ RES MEM : 12.791058 GB ] [ VIRT MEM : 16.167362 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13050.955931 s ] [ CPU TIME: 929451.204857 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) 2.357419144362211 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.5556182055 0.012608 0.852E-02 2 -225.6074502765 0.005791 0.357E-03 3 -225.6077759043 0.005660 0.219E-04 4 -225.6078180071 0.005652 0.523E-06 5 -225.6078192715 0.005649 0.209E-07 6 -225.6078193201 0.005648 0.883E-09 7 -225.6078193222 0.005648 0.351E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 13.996540 GB ] [ VIRT MEM : 17.782135 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14844.474398 s ] [ CPU TIME: 1053168.795296 s ] <<<<< .. .. >>>>> [ RES MEM : 12.942028 GB ] [ VIRT MEM : 16.315815 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14844.616134 s ] [ CPU TIME: 1053175.598934 s ] <<<<< .. * Energy of state 1 -225.6078193221949 * S^2 of state 1 0.5647967247259337E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.712391 GB ] [ VIRT MEM : 16.083382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14869.164098 s ] [ CPU TIME: 1053564.909726 s ] <<<<< .. * Number of generators 1310720 .. >>>>> [ RES MEM : 12.712391 GB ] [ VIRT MEM : 16.083382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14869.167362 s ] [ CPU TIME: 1053565.144461 s ] <<<<< .. * Number of selectors 1310720 * Number of comb teeth 100 * pt2_n_tasks_max 132 * PT2 Energy denominator -225.6078193221949 .. >>>>> [ RES MEM : 13.062927 GB ] [ VIRT MEM : 16.436909 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14870.022340 s ] [ CPU TIME: 1053616.405918 s ] <<<<< .. * Number of generators 1310720 .. >>>>> [ RES MEM : 13.062927 GB ] [ VIRT MEM : 16.436909 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14870.025564 s ] [ CPU TIME: 1053616.637821 s ] <<<<< .. * Number of selectors 1310720 * Number of comb teeth 100 * pt2_n_tasks_max 132 * Number of tasks 3188239 * Number of fragmented tasks 136339 * Number of threads for PT2 72 * Memory (Gb) 25.55140119194984 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.7888862952 0.392E-02 1.3717175722 0.0281189576 1492.8678 4 -225.7867793982 0.350E-02 1.3457798165 0.0279705144 1537.9419 5 -225.7847461048 0.344E-02 1.3316631777 0.0276479706 1723.6259 7 -225.7846868219 0.232E-02 1.3348025712 0.0275447889 1840.6469 8 -225.7840861055 0.209E-02 1.3264306956 0.0274990437 2171.0729 10 -225.7836049517 0.185E-02 1.3254012476 0.0273332500 2514.5730 12 -225.7837760053 0.152E-02 1.3278831416 0.0273272543 2667.4491 14 -225.7835987350 0.130E-02 1.3240444126 0.0273571543 3044.1534 15 -225.7831730443 0.129E-02 1.3218011398 0.0272610128 3101.3859 18 -225.7837195868 0.143E-02 1.3245850546 0.0273500700 3320.3900 19 -225.7834363103 0.139E-02 1.3213973124 0.0273257445 4679.5681 28 -225.7837862617 0.122E-02 1.3198223538 0.0274486797 5231.8689 29 -225.7838846406 0.118E-02 1.3211353789 0.0274534798 5828.0878 30 -225.7840068992 0.115E-02 1.3224043638 0.0274586934 6098.4530 39 -225.7841020925 0.978E-03 1.3201408321 0.0275379115 6396.0710 42 -225.7844383908 0.978E-03 1.3234795411 0.0275742372 7027.9541 48 -225.7840259622 0.885E-03 1.3207910393 0.0274861241 7364.6190 50 -225.7840254765 0.875E-03 1.3208727515 0.0274805557 8377.5580 58 -225.7844783124 0.804E-03 1.3251434555 0.0275374612 9454.1760 63 -225.7843924544 0.756E-03 1.3242787245 0.0275292922 9611.5850 68 -225.7842448798 0.713E-03 1.3236625982 0.0274966769 9713.4109 69 -225.7842626820 0.703E-03 1.3238669611 0.0274996822 10724.0329 78 -225.7847345357 0.607E-03 1.3269576169 0.0275790419 10976.2799 86 -225.7847823230 0.564E-03 1.3272321330 0.0275875733 10981.0971 87 -225.7847544826 0.558E-03 1.3269155152 0.0275858632 11080.2422 89 -225.7846329295 0.554E-03 1.3257383678 0.0275704682 11187.2620 91 -225.7845784862 0.548E-03 1.3249661245 0.0275689661 11380.0790 92 -225.7846626384 0.549E-03 1.3255284780 0.0275823528 11574.0450 93 -225.7847439922 0.549E-03 1.3258452039 0.0275984908 12290.9470 98 -225.7849075337 0.523E-03 1.3275142128 0.0276177549 12789.9348 110 -225.7851140768 0.482E-03 1.3285032680 0.0276597786 13228.9463 113 -225.7851262760 0.470E-03 1.3288793703 0.0276608643 13506.6164 115 -225.7851716954 0.464E-03 1.3288762194 0.0276724049 13549.6451 118 -225.7851524713 0.446E-03 1.3290229098 0.0276638497 13611.2662 120 -225.7851397625 0.439E-03 1.3289624334 0.0276628405 13803.0942 122 -225.7852013340 0.434E-03 1.3289037653 0.0276825579 13927.9440 123 -225.7851813256 0.431E-03 1.3288888754 0.0276770789 14092.5359 124 -225.7851600273 0.428E-03 1.3288119833 0.0276721677 14247.6550 125 -225.7852254231 0.430E-03 1.3295245455 0.0276775561 15009.4497 126 -225.7852076800 0.427E-03 1.3296566148 0.0276693670 15469.9372 137 -225.7853553640 0.415E-03 1.3306738353 0.0276936362 15649.4500 142 -225.7853341679 0.406E-03 1.3305515277 0.0276886399 15882.8289 143 -225.7853379262 0.398E-03 1.3304290454 0.0276921991 15972.3430 145 -225.7852864644 0.397E-03 1.3301727059 0.0276793762 15981.4342 146 -225.7852727074 0.395E-03 1.3300221007 0.0276781855 16090.7762 147 -225.7852877552 0.392E-03 1.3300028349 0.0276821441 16266.5430 148 -225.7853142484 0.390E-03 1.3301786051 0.0276868838 16544.8572 151 -225.7853421445 0.383E-03 1.3305847922 0.0276877992 17189.2801 157 -225.7852865963 0.373E-03 1.3300045341 0.0276799050 17196.4831 158 -225.7852802030 0.371E-03 1.3298928282 0.0276801755 17227.3510 159 -225.7852110541 0.375E-03 1.3294145365 0.0276691232 17462.1632 160 -225.7851890144 0.374E-03 1.3293113941 0.0276656845 17997.4690 165 -225.7850992905 0.369E-03 1.3285492727 0.0276547175 19096.1188 181 -225.7850412901 0.341E-03 1.3275270850 0.0276559137 19146.3202 182 -225.7850870240 0.342E-03 1.3280125528 0.0276602837 19485.5945 186 -225.7850963051 0.339E-03 1.3280788719 0.0276624979 19501.7263 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.488407 GB ] [ VIRT MEM : 16.695782 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34381.040771 s ] [ CPU TIME: 2453421.365914 s ] <<<<< .. * Number of generators 1310720 .. >>>>> [ RES MEM : 13.488407 GB ] [ VIRT MEM : 16.695782 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34381.060651 s ] [ CPU TIME: 2453422.777977 s ] <<<<< .. * Number of selectors 1310720 * 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 0.8051988553701166 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.60781932 # PT2 -0.17727698 0.00033867 # rPT2 -0.17250506 0.00032955 # # E+PT2 -225.78509631 0.00033867 # E+rPT2 -225.78032438 0.00032955 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 5.647967247259337E-003 E = -225.607819322195 Variance = 1.32807887186787 PT norm = 0.166320467518718 PT2 = -0.177276982870926 rPT2 = -0.172505061954181 E+PT2 = -225.785096305066 +/- 3.386663172012683E-004 E+rPT2 = -225.780324384149 +/- 3.295501372173917E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.199326557628 Vee = 238.813743326591 Vecp = 0.000000000000000E+000 T = 225.273414187778 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2169 -225.81053393 -0.2756 -225.80842673 -0.3383 -225.81122975 -0.3991 -225.81604166 -0.4594 -225.81819536 -0.5123 -225.82019127 -0.5583 -225.82165525 =========== =================== * Number of unique beta determinants 347998 * Number of unique alpha determinants 347990 .. >>>>> [ RES MEM : 14.147438 GB ] [ VIRT MEM : 17.475819 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35541.501604 s ] [ CPU TIME: 2531512.619706 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) 4.878089603036642 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.6078193550 0.005648 0.411E-02 2 -225.6361354773 0.001383 0.102E-03 3 -225.6362665449 0.001352 0.130E-04 4 -225.6362843426 0.001352 0.465E-06 5 -225.6362853629 0.001358 0.240E-07 6 -225.6362854138 0.001358 0.916E-09 7 -225.6362854159 0.001358 0.378E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 16.934105 GB ] [ VIRT MEM : 21.079411 GB ] <<<<< .. .. >>>>> [ WALL TIME: 43693.004335 s ] [ CPU TIME: 3080700.505924 s ] <<<<< .. .. >>>>> [ RES MEM : 14.824913 GB ] [ VIRT MEM : 18.148247 GB ] <<<<< .. .. >>>>> [ WALL TIME: 43693.242677 s ] [ CPU TIME: 3080706.833869 s ] <<<<< .. * Energy of state 1 -225.6362854158591 * S^2 of state 1 0.1358346564631423E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.605293 GB ] [ VIRT MEM : 16.913090 GB ] <<<<< .. .. >>>>> [ WALL TIME: 43742.412885 s ] [ CPU TIME: 3081435.056027 s ] <<<<< .. * Number of generators 2621435 .. >>>>> [ RES MEM : 13.605293 GB ] [ VIRT MEM : 16.913090 GB ] <<<<< .. .. >>>>> [ WALL TIME: 43742.418981 s ] [ CPU TIME: 3081435.494047 s ] <<<<< .. * Number of selectors 2621435 * Number of comb teeth 100 * pt2_n_tasks_max 263 * PT2 Energy denominator -225.6362854158591 .. >>>>> [ RES MEM : 14.280048 GB ] [ VIRT MEM : 17.590164 GB ] <<<<< .. .. >>>>> [ WALL TIME: 43744.258376 s ] [ CPU TIME: 3081518.020206 s ] <<<<< .. * Number of generators 2621435 .. >>>>> [ RES MEM : 14.280048 GB ] [ VIRT MEM : 17.590164 GB ] <<<<< .. .. >>>>> [ WALL TIME: 43744.264124 s ] [ CPU TIME: 3081518.025882 s ] <<<<< .. * Number of selectors 2621435 * Number of comb teeth 100 * pt2_n_tasks_max 263 * Number of tasks 6104059 * Number of fragmented tasks 156807 * Number of threads for PT2 72 * Memory (Gb) 51.07999801803381 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.7829025257 0.310E-02 1.1109880510 0.0227078615 3954.4781 5 -225.7864335349 0.280E-02 1.1413404546 0.0231855840 4927.7458 8 -225.7891904844 0.250E-02 1.1588886710 0.0236600659 5127.5670 10 -225.7883274834 0.201E-02 1.1487479191 0.0235654428 5339.5749 11 -225.7876982637 0.192E-02 1.1411051575 0.0235098510 5456.8767 12 -225.7880580128 0.179E-02 1.1473706443 0.0234954353 6925.5029 16 -225.7879844760 0.152E-02 1.1463417638 0.0234875458 7470.6946 18 -225.7878476651 0.137E-02 1.1457657243 0.0234800793 7492.5269 19 -225.7872598678 0.142E-02 1.1415092786 0.0234008941 7987.8191 20 -225.7872113075 0.135E-02 1.1428731157 0.0233624121 8180.4513 22 -225.7872145856 0.123E-02 1.1423918165 0.0233727863 9453.5469 25 -225.7867889819 0.115E-02 1.1377340271 0.0233343066 9469.8107 26 -225.7867173364 0.110E-02 1.1373309565 0.0233221982 9866.0430 27 -225.7864238276 0.110E-02 1.1343676256 0.0232892528 9883.7019 28 -225.7865624613 0.107E-02 1.1361428188 0.0232992959 10479.1459 29 -225.7863361483 0.106E-02 1.1342995223 0.0232688620 10729.3200 30 -225.7863584420 0.102E-02 1.1344012106 0.0232770026 10869.4380 31 -225.7861047901 0.102E-02 1.1322619657 0.0232437116 11336.9989 32 -225.7861270669 0.989E-03 1.1319696096 0.0232523184 11575.6769 33 -225.7860622808 0.100E-02 1.1306553570 0.0232628782 12535.8286 37 -225.7862331742 0.923E-03 1.1336832096 0.0232607034 12740.5129 38 -225.7862415680 0.898E-03 1.1337996786 0.0232570348 13193.4959 40 -225.7864773026 0.868E-03 1.1356911494 0.0232912170 14067.7918 42 -225.7863952798 0.828E-03 1.1349216385 0.0232794192 14075.8301 43 -225.7864662621 0.812E-03 1.1360233134 0.0232804197 16026.5349 48 -225.7866654564 0.769E-03 1.1367215169 0.0233157852 16068.6998 50 -225.7866939824 0.780E-03 1.1364122922 0.0233373630 16407.9079 51 -225.7867559811 0.767E-03 1.1368055117 0.0233466083 16646.5228 52 -225.7865376592 0.783E-03 1.1347070928 0.0233225450 16756.0919 53 -225.7866331095 0.774E-03 1.1353124561 0.0233404092 17050.0910 54 -225.7865246903 0.768E-03 1.1345266975 0.0233237780 17205.2899 55 -225.7865302651 0.753E-03 1.1348028427 0.0233172362 17575.7530 56 -225.7866626966 0.752E-03 1.1359497434 0.0233362413 17814.1936 58 -225.7866472453 0.742E-03 1.1352614825 0.0233396215 18409.4081 61 -225.7867185640 0.707E-03 1.1356390409 0.0233538457 18685.1036 62 -225.7866639056 0.698E-03 1.1353585143 0.0233445570 19007.8879 63 -225.7866977526 0.688E-03 1.1356171518 0.0233495237 19496.4279 65 -225.7867356972 0.667E-03 1.1361718908 0.0233516432 19996.9595 67 -225.7868809735 0.655E-03 1.1370498990 0.0233787751 21232.9687 73 -225.7870449182 0.621E-03 1.1393708560 0.0233860513 21742.2229 76 -225.7871471066 0.599E-03 1.1401277028 0.0233989150 21744.4801 77 -225.7871666824 0.592E-03 1.1402983135 0.0234009816 22257.0799 78 -225.7871736619 0.584E-03 1.1401466047 0.0234055812 22606.8129 80 -225.7870749946 0.554E-03 1.1396418618 0.0233883906 23000.8541 81 -225.7869861448 0.555E-03 1.1390937973 0.0233703754 24296.7179 85 -225.7870158921 0.530E-03 1.1389201965 0.0233814611 25264.0155 89 -225.7870222627 0.522E-03 1.1389590645 0.0233814684 25546.4579 92 -225.7868899793 0.511E-03 1.1382941696 0.0233554879 25650.6999 95 -225.7869407809 0.498E-03 1.1390590144 0.0233611305 25834.3909 96 -225.7868737950 0.498E-03 1.1382181268 0.0233569287 26514.5679 97 -225.7868497211 0.493E-03 1.1376432444 0.0233582825 26618.7929 98 -225.7868086006 0.490E-03 1.1370785638 0.0233548063 27004.0771 100 -225.7868587154 0.457E-03 1.1380763142 0.0233485969 27162.2029 101 -225.7868817686 0.453E-03 1.1384133915 0.0233498210 29343.5567 109 -225.7869200301 0.425E-03 1.1378530084 0.0233696206 30386.8520 117 -225.7869290930 0.402E-03 1.1379547576 0.0233664435 32481.6058 119 -225.7869468247 0.399E-03 1.1381167859 0.0233675613 32698.9643 125 -225.7870587499 0.388E-03 1.1396975427 0.0233735880 33388.5348 133 -225.7872000037 0.372E-03 1.1402478376 0.0234012120 33742.2099 135 -225.7871868794 0.367E-03 1.1402032705 0.0233979442 33978.5807 136 -225.7872166098 0.365E-03 1.1402574471 0.0234053886 34313.7860 137 -225.7872203138 0.362E-03 1.1404618479 0.0234037598 37317.8140 145 -225.7872419385 0.356E-03 1.1408053823 0.0234036180 37697.2140 149 -225.7872424451 0.348E-03 1.1405545163 0.0234064017 37823.2878 152 -225.7873610196 0.344E-03 1.1412812618 0.0234261734 39401.9352 157 -225.7872860488 0.344E-03 1.1406937717 0.0234138576 40286.5099 159 -225.7871908366 0.346E-03 1.1396084862 0.0234051933 41297.5522 170 -225.7871780927 0.345E-03 1.1395416853 0.0234036883 41587.6510 171 -225.7871680609 0.343E-03 1.1394583802 0.0234027374 42571.7759 174 -225.7871136121 0.338E-03 1.1390114299 0.0233946733 42917.2559 179 -225.7870390874 0.323E-03 1.1385301358 0.0233799763 44658.7266 189 -225.7870775437 0.311E-03 1.1383290075 0.0233917800 44939.3221 190 -225.7870318428 0.312E-03 1.1379375611 0.0233862809 45065.3770 192 -225.7870052695 0.310E-03 1.1377513085 0.0233814225 45076.6759 193 -225.7870302102 0.309E-03 1.1378173116 0.0233869065 45672.3606 194 -225.7869957362 0.310E-03 1.1375816737 0.0233807222 45856.5651 195 -225.7870082208 0.308E-03 1.1376920377 0.0233823707 45912.8489 197 -225.7870080059 0.305E-03 1.1375910559 0.0233840042 47532.8399 205 -225.7870795473 0.291E-03 1.1384112602 0.0233885641 48059.8558 206 -225.7870694549 0.290E-03 1.1383453570 0.0233867252 48080.6350 208 -225.7870531631 0.287E-03 1.1385118685 0.0233803188 48240.4549 213 -225.7870644746 0.281E-03 1.1383358779 0.0233864773 48653.8593 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.801929 GB ] [ VIRT MEM : 18.151520 GB ] <<<<< .. .. >>>>> [ WALL TIME: 92416.465204 s ] [ CPU TIME: 6565114.136250 s ] <<<<< .. * Number of generators 2621435 .. >>>>> [ RES MEM : 14.801929 GB ] [ VIRT MEM : 18.151520 GB ] <<<<< .. .. >>>>> [ WALL TIME: 92416.471397 s ] [ CPU TIME: 6565114.141974 s ] <<<<< .. * Number of selectors 2621435 * 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 0.8342405441933214 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.63628542 # PT2 -0.15077906 0.00028092 # rPT2 -0.14733345 0.00027450 # # E+PT2 -225.78706447 0.00028092 # E+rPT2 -225.78361886 0.00027450 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 1.358346564631423E-003 E = -225.636285415859 Variance = 1.13833587793073 PT norm = 0.152926378694488 PT2 = -0.150779058743803 rPT2 = -0.147333448397240 E+PT2 = -225.787064474603 +/- 2.809221382940737E-004 E+rPT2 = -225.783618864256 +/- 2.745024919960472E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.297497898367 Vee = 238.825608110899 Vecp = 0.000000000000000E+000 T = 225.331254650545 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1725 -225.80290198 -0.2169 -225.80762823 -0.2756 -225.80748525 -0.3383 -225.80978977 -0.3991 -225.81366312 -0.4594 -225.81570691 -0.5123 -225.81757574 =========== =================== * Number of unique beta determinants 708882 * Number of unique alpha determinants 695600 .. >>>>> [ RES MEM : 17.336609 GB ] [ VIRT MEM : 21.054424 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96017.605899 s ] [ CPU TIME: 6800923.617658 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) 9.807945977896452 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.6362854183 0.001358 0.115E-02 2 -225.6431548438 0.001440 0.811E-04 3 -225.6432589465 0.001461 0.931E-05 4 -225.6432801721 0.001517 0.278E-05 5 -225.6432843223 0.001529 0.136E-06 6 -225.6432845704 0.001528 0.833E-08 7 -225.6432845922 0.001526 0.405E-09 8 -225.6432845932 0.001526 0.220E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 22.301079 GB ] [ VIRT MEM : 27.428501 GB ] <<<<< .. .. >>>>> [ WALL TIME: 125034.424143 s ] [ CPU TIME: 8702247.647536 s ] <<<<< .. .. >>>>> [ RES MEM : 17.691833 GB ] [ VIRT MEM : 21.410908 GB ] <<<<< .. .. >>>>> [ WALL TIME: 125034.937174 s ] [ CPU TIME: 8702254.250004 s ] <<<<< .. * Energy of state 1 -225.6432845931686 * S^2 of state 1 0.1526496152807629E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.012989 GB ] [ VIRT MEM : 19.488235 GB ] <<<<< .. .. >>>>> [ WALL TIME: 125134.065439 s ] [ CPU TIME: 8703653.943516 s ] <<<<< .. * Number of generators 5242848 .. >>>>> [ RES MEM : 16.012989 GB ] [ VIRT MEM : 19.488235 GB ] <<<<< .. .. >>>>> [ WALL TIME: 125134.077690 s ] [ CPU TIME: 8703654.823595 s ] <<<<< .. * Number of selectors 5242848 * Number of comb teeth 100 * pt2_n_tasks_max 525 * PT2 Energy denominator -225.6432845931686 .. >>>>> [ RES MEM : 17.526997 GB ] [ VIRT MEM : 21.004673 GB ] <<<<< .. .. >>>>> [ WALL TIME: 125138.705289 s ] [ CPU TIME: 8703839.575913 s ] <<<<< .. * Number of generators 5242848 .. >>>>> [ RES MEM : 17.526997 GB ] [ VIRT MEM : 21.004673 GB ] <<<<< .. .. >>>>> [ WALL TIME: 125138.717052 s ] [ CPU TIME: 8703839.587593 s ] <<<<< .. * Number of selectors 5242848 * Number of comb teeth 100 * pt2_n_tasks_max 525 * Number of tasks 10890421 * Number of fragmented tasks 161314 * Number of threads for PT2 72 * Memory (Gb) 102.1371912097931 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.7836246145 0.119E-02 1.0588117933 0.0217142488 5576.1026 4 -225.7849192352 0.163E-02 1.0689374579 0.0219128426 6976.6515 6 -225.7863210348 0.141E-02 1.0847918155 0.0220233539 7714.7219 8 -225.7857721971 0.130E-02 1.0784875710 0.0219348918 8377.3726 9 -225.7855406963 0.119E-02 1.0788015588 0.0218960908 10774.7698 10 -225.7851565963 0.113E-02 1.0765942107 0.0218241867 11924.5325 13 -225.7851151773 0.104E-02 1.0821389961 0.0217827551 13752.5857 18 -225.7847799547 0.934E-03 1.0782113373 0.0217838431 18036.1224 23 -225.7851776758 0.819E-03 1.0812363723 0.0218296662 18043.7006 25 -225.7855030060 0.786E-03 1.0813619853 0.0219099481 18273.3326 26 -225.7856324300 0.766E-03 1.0824444273 0.0219237350 19384.5336 27 -225.7857172526 0.741E-03 1.0822394587 0.0219473398 19610.0935 28 -225.7855794969 0.728E-03 1.0813748142 0.0219233502 21370.6129 30 -225.7856775377 0.739E-03 1.0807076308 0.0219619695 22063.3315 31 -225.7857397542 0.717E-03 1.0811482827 0.0219689678 22281.0560 32 -225.7857929264 0.696E-03 1.0814702815 0.0219750748 23259.4035 33 -225.7858285463 0.675E-03 1.0819676848 0.0219730736 23289.1166 34 -225.7858302130 0.655E-03 1.0831721509 0.0219553836 24047.4471 35 -225.7859779994 0.653E-03 1.0831162851 0.0219947824 24863.5627 36 -225.7860631470 0.640E-03 1.0838773988 0.0220098877 25444.3416 37 -225.7858886761 0.647E-03 1.0825851694 0.0219791442 26940.4744 38 -225.7858869370 0.630E-03 1.0822035534 0.0219842611 28329.4285 42 -225.7863179862 0.613E-03 1.0873244349 0.0220210915 28507.5283 43 -225.7862997116 0.598E-03 1.0868103523 0.0220248876 29831.9026 45 -225.7861726401 0.580E-03 1.0864292913 0.0219902302 29986.8386 46 -225.7859965201 0.595E-03 1.0854356439 0.0219632591 30293.4590 47 -225.7860565625 0.585E-03 1.0857395383 0.0219750512 30858.3504 48 -225.7862399211 0.555E-03 1.0872309125 0.0220006559 31392.3386 49 -225.7862388767 0.544E-03 1.0869340062 0.0220024969 32346.3886 50 -225.7861535361 0.539E-03 1.0859533251 0.0219958632 32503.3536 51 -225.7862637769 0.540E-03 1.0868769715 0.0220079288 33567.7616 52 -225.7861917156 0.535E-03 1.0863815902 0.0219941544 33840.0209 53 -225.7861154659 0.530E-03 1.0856795611 0.0219860274 34146.2686 54 -225.7860998824 0.520E-03 1.0851343911 0.0219881915 34863.7145 55 -225.7862860947 0.544E-03 1.0862341993 0.0220239186 35332.0936 56 -225.7861865189 0.543E-03 1.0853081119 0.0220133204 35468.9364 57 -225.7862059768 0.534E-03 1.0847597915 0.0220258259 36090.4126 58 -225.7861930649 0.525E-03 1.0842250480 0.0220288581 36485.9597 59 -225.7862418831 0.518E-03 1.0846816287 0.0220320167 39380.3094 65 -225.7863613675 0.483E-03 1.0855724043 0.0220523441 40047.1335 68 -225.7865313990 0.483E-03 1.0873103213 0.0220733586 40238.1446 69 -225.7866093968 0.483E-03 1.0879433548 0.0220844394 41098.4153 70 -225.7865525268 0.479E-03 1.0875860857 0.0220760311 41270.2236 71 -225.7865414836 0.472E-03 1.0876185175 0.0220709232 42217.8286 72 -225.7867012034 0.489E-03 1.0888322760 0.0220960129 42819.8037 74 -225.7867984209 0.482E-03 1.0891597245 0.0221174211 43376.9695 76 -225.7868105580 0.472E-03 1.0896651717 0.0221126774 43826.6867 77 -225.7868070824 0.466E-03 1.0894114028 0.0221154258 44590.6708 78 -225.7868920686 0.468E-03 1.0908395876 0.0221190754 47471.1644 83 -225.7868281137 0.454E-03 1.0898771426 0.0221219801 50297.3456 85 -225.7869221465 0.454E-03 1.0909340287 0.0221314840 50492.7058 88 -225.7869950751 0.448E-03 1.0913801438 0.0221438948 50703.5125 91 -225.7870441269 0.435E-03 1.0914370784 0.0221527156 50975.0696 92 -225.7870230051 0.431E-03 1.0911281814 0.0221522986 51083.1237 93 -225.7870813751 0.430E-03 1.0914929110 0.0221612829 51772.3895 94 -225.7871029044 0.426E-03 1.0918756828 0.0221601424 51827.9167 95 -225.7871514090 0.424E-03 1.0921966115 0.0221673587 56182.6755 104 -225.7873942485 0.382E-03 1.0941557425 0.0222059270 56212.1032 105 -225.7874318819 0.380E-03 1.0944897749 0.0222112818 56698.4246 107 -225.7874625773 0.381E-03 1.0948464624 0.0222145906 58242.6391 109 -225.7874690247 0.375E-03 1.0949160896 0.0222171272 60199.3114 114 -225.7876531659 0.375E-03 1.0972083944 0.0222307755 62730.0025 115 -225.7877126569 0.376E-03 1.0977989927 0.0222377068 63514.1324 123 -225.7876497471 0.362E-03 1.0967908934 0.0222412593 63641.1936 124 -225.7875061102 0.357E-03 1.0957227668 0.0222189452 64854.0714 125 -225.7875429765 0.356E-03 1.0961193571 0.0222232125 68401.7195 135 -225.7874058454 0.339E-03 1.0946944598 0.0222099045 71221.1445 142 -225.7874319405 0.328E-03 1.0950523368 0.0222082701 75345.1045 149 -225.7874930911 0.327E-03 1.0955882681 0.0222126846 76985.4556 154 -225.7875054189 0.319E-03 1.0956366539 0.0222135041 79181.2596 160 -225.7874317150 0.314E-03 1.0945905445 0.0222108830 79551.3064 161 -225.7874299953 0.312E-03 1.0944854227 0.0222122428 79676.6245 162 -225.7874243663 0.310E-03 1.0944847412 0.0222110588 80221.3486 163 -225.7874912006 0.315E-03 1.0950772641 0.0222201975 80826.6436 164 -225.7875165256 0.314E-03 1.0955846755 0.0222189661 83624.6222 165 -225.7875436182 0.314E-03 1.0957577834 0.0222232208 86216.7729 177 -225.7877021374 0.302E-03 1.0974117684 0.0222370492 87321.9706 178 -225.7877027732 0.300E-03 1.0973751201 0.0222374008 87467.7956 180 -225.7877009401 0.297E-03 1.0970878469 0.0222410875 89014.7952 184 -225.7877229822 0.294E-03 1.0971568857 0.0222455659 91834.2844 187 -225.7877266719 0.289E-03 1.0972674801 0.0222441512 92812.6718 195 -225.7878483372 0.280E-03 1.0982041506 0.0222594992 93142.7555 196 -225.7878586735 0.279E-03 1.0982308770 0.0222616985 93181.9676 197 -225.7878575463 0.278E-03 1.0983520337 0.0222593329 96447.9705 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.895157 GB ] [ VIRT MEM : 22.380325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 221620.840997 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 5242848 .. >>>>> [ RES MEM : 18.895157 GB ] [ VIRT MEM : 22.380325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 221620.852704 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 5242848 * 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 0.8410830034898520 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.64328459 # PT2 -0.14457295 0.00027771 # rPT2 -0.14142493 0.00027166 # # E+PT2 -225.78785755 0.00027771 # E+rPT2 -225.78470952 0.00027166 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 1.526496152807629E-003 E = -225.643284593169 Variance = 1.09835203370170 PT norm = 0.149195619594891 PT2 = -0.144572953145833 rPT2 = -0.141424928579335 E+PT2 = -225.787857546314 +/- 2.777087441298779E-004 E+rPT2 = -225.784709521748 +/- 2.716617351297213E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.319034392655 Vee = 238.825551612302 Vecp = 0.000000000000000E+000 T = 225.345848466120 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1473 -225.81081524 -0.1725 -225.80411196 -0.2169 -225.80738005 -0.2756 -225.80736065 -0.3383 -225.80932427 -0.3991 -225.81265619 -0.4594 -225.81452168 =========== =================== * Number of unique beta determinants 1099100 * Number of unique alpha determinants 1071064 .. >>>>> [ RES MEM : 23.840626 GB ] [ VIRT MEM : 28.502472 GB ] <<<<< .. .. >>>>> [ WALL TIME: 228876.628519 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10485760 * Number of threads for diagonalization 72 * Memory(Gb) 18.33249400928617 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.6432845968 0.001526 0.884E-03 2 -225.6472831717 0.002883 0.946E-04 3 -225.6473892257 0.002960 0.129E-04 4 -225.6474098043 0.003022 0.145E-05 5 -225.6474131350 0.003054 0.152E-06 6 -225.6474134484 0.003053 0.129E-07 7 -225.6474134811 0.003052 0.148E-08 8 -225.6474134844 0.003052 0.122E-09 9 -225.6474134847 0.003052 0.130E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 33.529392 GB ] [ VIRT MEM : 40.535690 GB ] <<<<< .. .. >>>>> [ WALL TIME: 293712.568045 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 23.842022 GB ] [ VIRT MEM : 28.502472 GB ] <<<<< .. .. >>>>> [ WALL TIME: 293713.572995 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -225.6474134846838 * S^2 of state 1 0.3051715035100827E-02 * Saved determinants 10485760 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 20.701801 GB ] [ VIRT MEM : 24.179825 GB ] <<<<< .. .. >>>>> [ WALL TIME: 293915.260251 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 10485695 .. >>>>> [ RES MEM : 20.701801 GB ] [ VIRT MEM : 24.179825 GB ] <<<<< .. .. >>>>> [ WALL TIME: 293915.283263 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 10485695 * Number of comb teeth 100 * pt2_n_tasks_max 638 * PT2 Energy denominator -225.6474134846838 .. >>>>> [ RES MEM : 22.287121 GB ] [ VIRT MEM : 25.763145 GB ] <<<<< .. .. >>>>> [ WALL TIME: 293924.768359 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 10485695 .. >>>>> [ RES MEM : 22.287121 GB ] [ VIRT MEM : 25.763145 GB ] <<<<< .. .. >>>>> [ WALL TIME: 293924.790329 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 10485695 * Number of comb teeth 100 * pt2_n_tasks_max 638 * Number of tasks 17050633 * Number of fragmented tasks 163148 * Number of threads for PT2 72 * Memory (Gb) 202.8302133331075 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.7895353935 0.215E-02 1.1044357326 0.0215269916 6369.7251 4 -225.7891203349 0.151E-02 1.1023051357 0.0213977643 7727.5862 5 -225.7878418460 0.174E-02 1.0940633740 0.0211601960 8729.3040 6 -225.7877849884 0.140E-02 1.0889917897 0.0212080410 9789.4891 7 -225.7889562457 0.170E-02 1.0991527390 0.0213574510 10960.6669 8 -225.7890746303 0.147E-02 1.0998151653 0.0213568753 12126.9629 9 -225.7890593886 0.126E-02 1.1017761035 0.0213176813 13136.7680 10 -225.7886286815 0.121E-02 1.0965133975 0.0212790149 14473.9612 11 -225.7889651963 0.114E-02 1.0954432000 0.0214025342 14747.6320 12 -225.7892841656 0.109E-02 1.0947802984 0.0215002916 15912.3339 13 -225.7893635330 0.100E-02 1.0942131635 0.0215224602 16880.6382 14 -225.7897670064 0.985E-03 1.0985769877 0.0215760059 18868.1717 15 -225.7892585678 0.105E-02 1.0928629204 0.0215393664 20758.3799 16 -225.7890895948 0.997E-03 1.0928316173 0.0214896030 21948.2811 18 -225.7894172360 0.109E-02 1.0923637470 0.0215716763 22765.4930 19 -225.7896342637 0.106E-02 1.0957377444 0.0215719258 22915.5812 20 -225.7894781637 0.101E-02 1.0938474944 0.0215563933 23740.0387 21 -225.7901463250 0.118E-02 1.0992140242 0.0216477086 24485.0750 22 -225.7904136485 0.116E-02 1.1028329884 0.0216832349 25492.4629 23 -225.7904123119 0.110E-02 1.1028274100 0.0216839903 26126.8155 24 -225.7901456376 0.109E-02 1.0998797726 0.0216572869 26971.6201 25 -225.7903071171 0.101E-02 1.1007012424 0.0216909564 27875.3879 26 -225.7903557405 0.969E-03 1.1017794211 0.0216814695 28916.5431 27 -225.7905348274 0.949E-03 1.1027866845 0.0217130304 29953.7809 28 -225.7905034439 0.915E-03 1.1026085045 0.0217044620 31026.5457 29 -225.7907471515 0.916E-03 1.1042348580 0.0217451343 33599.0462 31 -225.7908956694 0.871E-03 1.1052100757 0.0217613115 35386.1749 33 -225.7906863125 0.830E-03 1.1027862832 0.0217402167 35750.0362 34 -225.7906939701 0.805E-03 1.1036738597 0.0217312541 36718.9227 35 -225.7908287952 0.793E-03 1.1039520739 0.0217592054 37519.8033 36 -225.7909956985 0.789E-03 1.1048354692 0.0217922305 38504.2312 37 -225.7908365885 0.783E-03 1.1031981811 0.0217732418 39152.6681 38 -225.7907733535 0.765E-03 1.1035507786 0.0217553350 39839.3739 39 -225.7907182434 0.747E-03 1.1034564561 0.0217461831 40571.7471 40 -225.7907276456 0.728E-03 1.1035245420 0.0217467893 41728.3986 41 -225.7905970256 0.722E-03 1.1022117345 0.0217302523 42358.5633 42 -225.7905815029 0.705E-03 1.1021371894 0.0217230678 45351.2549 45 -225.7903455000 0.705E-03 1.0997642031 0.0216858325 45803.6442 46 -225.7903724348 0.690E-03 1.1002615569 0.0216860505 46014.7193 47 -225.7904793702 0.684E-03 1.1009578855 0.0217001437 47111.9331 48 -225.7905228747 0.671E-03 1.1010732818 0.0217068682 47780.6371 49 -225.7903355078 0.683E-03 1.0994702285 0.0216824988 48545.0892 50 -225.7903308910 0.670E-03 1.0990374071 0.0216883956 49803.2549 51 -225.7902062667 0.668E-03 1.0979679878 0.0216694790 50436.6273 52 -225.7900502322 0.674E-03 1.0966516011 0.0216508336 53407.2010 55 -225.7901050580 0.639E-03 1.0966511920 0.0216664518 53516.0855 56 -225.7901921605 0.633E-03 1.0980524772 0.0216712115 56953.7230 58 -225.7900431645 0.620E-03 1.0969381872 0.0216523010 58339.1582 61 -225.7899263241 0.603E-03 1.0964928884 0.0216327897 59864.7081 67 -225.7899597125 0.553E-03 1.0958258426 0.0216554288 59931.5040 68 -225.7899096936 0.547E-03 1.0956337164 0.0216471371 60775.5990 69 -225.7898822598 0.539E-03 1.0952495242 0.0216454737 61702.1329 70 -225.7897879130 0.540E-03 1.0942239065 0.0216350429 62054.0781 71 -225.7897453428 0.534E-03 1.0939154153 0.0216289850 63004.9308 73 -225.7896316969 0.530E-03 1.0933388790 0.0216064769 63674.5875 74 -225.7895903064 0.525E-03 1.0932523108 0.0215942470 64744.4371 75 -225.7895375707 0.520E-03 1.0924463121 0.0215929768 65033.3470 76 -225.7896698801 0.530E-03 1.0937752294 0.0216097728 65708.9779 77 -225.7896662955 0.523E-03 1.0937883718 0.0216093975 66706.4295 78 -225.7897319826 0.521E-03 1.0946165159 0.0216147028 67569.9492 79 -225.7896971934 0.515E-03 1.0941126239 0.0216148230 67782.7131 80 -225.7896888243 0.509E-03 1.0939855282 0.0216118405 68876.3820 81 -225.7896381771 0.505E-03 1.0937482707 0.0216019015 69551.6361 82 -225.7895814050 0.502E-03 1.0933192514 0.0215924006 71835.4929 85 -225.7898205098 0.504E-03 1.0952514800 0.0216270680 71899.9286 86 -225.7899270251 0.510E-03 1.0962669265 0.0216373529 74034.4654 89 -225.7897463385 0.475E-03 1.0945497009 0.0216145163 74511.6170 90 -225.7896901790 0.473E-03 1.0939496444 0.0216090849 74655.9094 91 -225.7896643159 0.469E-03 1.0941831041 0.0216003776 75689.1111 92 -225.7897243301 0.467E-03 1.0940932527 0.0216205196 76434.8034 93 -225.7896360264 0.471E-03 1.0932973751 0.0216118038 78595.2542 96 -225.7895231908 0.464E-03 1.0922648377 0.0215973462 78826.5042 97 -225.7895817500 0.463E-03 1.0933513049 0.0216004352 79769.3605 98 -225.7895355140 0.461E-03 1.0928597931 0.0215942414 80103.1711 99 -225.7894920700 0.458E-03 1.0922804298 0.0215914935 80694.7430 100 -225.7894442748 0.456E-03 1.0918761531 0.0215856779 81274.2585 101 -225.7893591540 0.459E-03 1.0910087360 0.0215776724 81630.5244 102 -225.7893105495 0.457E-03 1.0905220413 0.0215719446 82149.5817 103 -225.7892524303 0.457E-03 1.0899792850 0.0215650979 86640.5581 105 -225.7893114708 0.451E-03 1.0903950015 0.0215708836 87027.6412 111 -225.7892889243 0.431E-03 1.0902514662 0.0215708697 87352.0650 112 -225.7893183288 0.428E-03 1.0910068154 0.0215680415 87691.0363 113 -225.7892357200 0.420E-03 1.0902391096 0.0215589236 88627.9677 114 -225.7892459368 0.417E-03 1.0902398344 0.0215613738 89510.1161 115 -225.7892722785 0.414E-03 1.0904938926 0.0215624400 90017.4300 116 -225.7892604690 0.410E-03 1.0905350436 0.0215591894 93380.5269 118 -225.7892770851 0.404E-03 1.0903097041 0.0215660375 94757.6739 123 -225.7892777829 0.389E-03 1.0901991598 0.0215656375 95430.7931 124 -225.7893171334 0.388E-03 1.0906255038 0.0215697956 98002.8420 128 -225.7892628851 0.379E-03 1.0899871522 0.0215631360 98136.8112 129 -225.7892996245 0.378E-03 1.0904559036 0.0215655713 ********** 134 -225.7894387206 0.372E-03 1.0916175074 0.0215852326 ********** 135 -225.7894534312 0.370E-03 1.0916277299 0.0215888926 ********** 137 -225.7893501409 0.371E-03 1.0910840565 0.0215662670 ********** 138 -225.7893954696 0.371E-03 1.0913203104 0.0215729340 ********** 139 -225.7893862263 0.368E-03 1.0911960412 0.0215727282 ********** 140 -225.7893602047 0.367E-03 1.0910847748 0.0215676087 ********** 141 -225.7893615197 0.364E-03 1.0910273711 0.0215688502 ********** 142 -225.7894350283 0.369E-03 1.0917911070 0.0215773260 ********** 144 -225.7894083371 0.367E-03 1.0916021382 0.0215732175 ********** 147 -225.7893169022 0.363E-03 1.0907359952 0.0215607444 ********** 148 -225.7893395775 0.361E-03 1.0908626233 0.0215648635 ********** 149 -225.7893216009 0.359E-03 1.0906256616 0.0215630954 ********** 150 -225.7893106529 0.357E-03 1.0905219578 0.0215626255 ********** 151 -225.7893007474 0.355E-03 1.0904711331 0.0215610139 ********** 153 -225.7892937139 0.350E-03 1.0909059058 0.0215524464 ********** 154 -225.7893255249 0.349E-03 1.0912889823 0.0215552407 ********** 155 -225.7893145548 0.347E-03 1.0913499940 0.0215505049 ********** 156 -225.7893028150 0.345E-03 1.0912196298 0.0215501472 ********** 157 -225.7893578244 0.347E-03 1.0916441103 0.0215586268 ********** 158 -225.7893599695 0.345E-03 1.0918868786 0.0215571311 ********** 159 -225.7893450134 0.343E-03 1.0916759727 0.0215562276 ********** 160 -225.7893371589 0.341E-03 1.0913739662 0.0215578944 ********** 161 -225.7893626658 0.340E-03 1.0915611807 0.0215626765 ********** 162 -225.7893278717 0.340E-03 1.0913791367 0.0215556161 ********** 163 -225.7893099902 0.338E-03 1.0911201324 0.0215548083 ********** 164 -225.7892589422 0.340E-03 1.0906391387 0.0215474575 ********** 165 -225.7892741940 0.338E-03 1.0907838441 0.0215486757 ********** 166 -225.7892488823 0.332E-03 1.0903892688 0.0215494535 ********** 168 -225.7892132526 0.330E-03 1.0901894078 0.0215432739 ********** 169 -225.7892326563 0.328E-03 1.0904699800 0.0215439449 ********** 170 -225.7892146685 0.327E-03 1.0903956275 0.0215401976 ********** 171 -225.7892070027 0.325E-03 1.0903748241 0.0215387610 ********** 172 -225.7891832211 0.324E-03 1.0901746759 0.0215352894 ********** 173 -225.7892048738 0.323E-03 1.0903899178 0.0215382086 ********** 174 -225.7891942400 0.321E-03 1.0903857094 0.0215366728 ********** 175 -225.7892235345 0.321E-03 1.0906090586 0.0215407716 ********** 176 -225.7892150040 0.319E-03 1.0904332118 0.0215407916 ********** 177 -225.7892462164 0.319E-03 1.0905800682 0.0215464283 ********** 179 -225.7893298156 0.321E-03 1.0915584514 0.0215529137 ********** 181 -225.7893573197 0.321E-03 1.0917313029 0.0215572703 ********** 187 -225.7892714495 0.316E-03 1.0908748759 0.0215471993 ********** 188 -225.7892675332 0.314E-03 1.0907365034 0.0215470575 ********** 190 -225.7892292345 0.312E-03 1.0905626697 0.0215393703 ********** 191 -225.7892753727 0.314E-03 1.0910025627 0.0215454731 ********** 195 -225.7892926234 0.304E-03 1.0911460040 0.0215451180 ********** 196 -225.7893136180 0.304E-03 1.0912860935 0.0215477029 ********** 200 -225.7893472301 0.299E-03 1.0914553557 0.0215532756 ********** 202 -225.7893562401 0.297E-03 1.0914120647 0.0215555773 ********** 209 -225.7893082662 0.290E-03 1.0907334441 0.0215518860 ********** 210 -225.7893109651 0.289E-03 1.0908009222 0.0215523158 ********** 211 -225.7893207533 0.287E-03 1.0906914090 0.0215569641 ********** 213 -225.7893063461 0.285E-03 1.0904371078 0.0215562248 ********** 214 -225.7893059708 0.284E-03 1.0903428394 0.0215583540 ********** ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 24.676327 GB ] [ VIRT MEM : 28.178452 GB ] <<<<< .. .. >>>>> [ WALL TIME: 438306.903174 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 10485695 .. >>>>> [ RES MEM : 24.676327 GB ] [ VIRT MEM : 28.178452 GB ] <<<<< .. .. >>>>> [ WALL TIME: 438306.925969 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 10485695 * Number of comb teeth 100 * pt2_n_tasks_max 638 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Summary at N_det = 10485760 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.64741348 # PT2 -0.14189249 0.00028372 # rPT2 -0.13889807 0.00027773 # # E+PT2 -225.78930597 0.00028372 # E+rPT2 -225.78631156 0.00027773 # ============ ============================= N_det = 10485760 N_states = 1 * State 1 < S^2 > = 3.051715035100827E-003 E = -225.647413484684 Variance = 1.09034283936104 PT norm = 0.146827633757645 PT2 = -0.141892486072882 rPT2 = -0.138898072256417 E+PT2 = -225.789305970757 +/- 2.837224217907748E-004 E+rPT2 = -225.786311556940 +/- 2.777349141829742E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.326214819076 Vee = 238.821214687233 Vecp = 0.000000000000000E+000 T = 225.353236926096 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1414 -225.87437339 -0.1473 -225.82697478 -0.1725 -225.80769477 -0.2169 -225.80864651 -0.2756 -225.80814347 -0.3383 -225.80970014 -0.3991 -225.81259742 =========== =================== Wall time: 121:48:29