Date: 31/10/2020 14:11:53 =============== 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 : cyclopentadiene Task server running : tcp://172.28.0.243:41279 * mo_num 234 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.010864 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001161 s ] [ CPU TIME: 0.170757 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.010864 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.006827 s ] [ CPU TIME: 0.518295 s ] <<<<< .. * N_int 4 MO map initialized: 378001260 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.013817 GB ] [ VIRT MEM : 4.871525 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.024950 s ] [ CPU TIME: 1.707551 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.013817 GB ] [ VIRT MEM : 4.871525 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.027274 s ] [ CPU TIME: 1.863392 s ] <<<<< .. AO map initialized : 621122635 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.018406 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.063949 s ] [ CPU TIME: 4.285282 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.018456 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.068310 s ] [ CPU TIME: 4.570046 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.076582 s ] [ CPU TIME: 5.002638 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.018593 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.083518 s ] [ CPU TIME: 5.355777 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.018829 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.088741 s ] [ CPU TIME: 5.705082 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.018829 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.089966 s ] [ CPU TIME: 5.791745 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020309 GB ] [ VIRT MEM : 5.092533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.233714 s ] [ CPU TIME: 15.027727 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.020466 GB ] [ VIRT MEM : 5.092533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.246838 s ] [ CPU TIME: 15.906062 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.020496 GB ] [ VIRT MEM : 5.092533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.250292 s ] [ CPU TIME: 16.137977 s ] <<<<< .. .. >>>>> [ RES MEM : 0.020508 GB ] [ VIRT MEM : 5.092533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.269861 s ] [ CPU TIME: 17.465458 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 -1.233581 C 6.000000 0.000000 1.175880 -0.300949 C 6.000000 0.000000 -1.175880 -0.300949 C 6.000000 0.000000 0.732987 0.972484 C 6.000000 0.000000 -0.732987 0.972484 H 1.000000 0.879125 0.000000 -1.886063 H 1.000000 -0.879125 0.000000 -1.886063 H 1.000000 0.000000 2.204290 -0.625046 H 1.000000 0.000000 -2.204290 -0.625046 H 1.000000 0.000000 1.346833 1.859276 H 1.000000 0.000000 -1.346833 1.859276 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 4881.58933830261 MB Number of AO integrals : 409206539 cpu time : 4033.70612100000 s wall time : 66.0087788105011 s ( x 61.1086312107064 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 4.150719 GB ] [ VIRT MEM : 10.143108 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66.246699 s ] [ CPU TIME: 4041.698034 s ] <<<<< .. Buffers : 464.9230 MB / core 6.415094 % in 40.3412711620331 s 6798.69118881226 MB 36.98113 % in 106.058315038681 s 7169.12696075439 MB 70.18868 % in 152.023572206497 s 7172.29220581055 MB 90.18868 % in 178.447679996490 s 7132.35373687744 MB Molecular integrals provided: Size of MO map 7121.92868423462 MB Number of MO integrals: 369603874 cpu time : 13517.6901250000 s wall time : 209.733070850372 s ( x 64.4518771893813 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 14.365543 GB ] [ VIRT MEM : 20.453335 GB ] <<<<< .. .. >>>>> [ WALL TIME: 275.847899 s ] [ CPU TIME: 17558.202552 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 14.365543 GB ] [ VIRT MEM : 20.453335 GB ] <<<<< .. .. >>>>> [ WALL TIME: 275.849528 s ] [ CPU TIME: 17558.308702 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 Read psi_coef 1 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 14.366505 GB ] [ VIRT MEM : 20.453335 GB ] <<<<< .. .. >>>>> [ WALL TIME: 275.874341 s ] [ CPU TIME: 17559.919130 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 14.366505 GB ] [ VIRT MEM : 20.453335 GB ] <<<<< .. .. >>>>> [ WALL TIME: 275.875132 s ] [ CPU TIME: 17559.971101 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 14.372501 GB ] [ VIRT MEM : 20.459305 GB ] <<<<< .. .. >>>>> [ WALL TIME: 275.901743 s ] [ CPU TIME: 17561.703252 s ] <<<<< .. .. >>>>> [ RES MEM : 14.372574 GB ] [ VIRT MEM : 20.459305 GB ] <<<<< .. .. >>>>> [ WALL TIME: 275.964317 s ] [ CPU TIME: 17565.746347 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 14.372574 GB ] [ VIRT MEM : 20.459305 GB ] <<<<< .. .. >>>>> [ WALL TIME: 275.965117 s ] [ CPU TIME: 17565.798949 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 14.372814 GB ] [ VIRT MEM : 20.465275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 275.966610 s ] [ CPU TIME: 17565.890693 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 14.412376 GB ] [ VIRT MEM : 20.520016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 275.972503 s ] [ CPU TIME: 17566.265464 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 14.412376 GB ] [ VIRT MEM : 20.520016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 275.973316 s ] [ CPU TIME: 17566.319548 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 14.412376 GB ] [ VIRT MEM : 20.520016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 275.996831 s ] [ CPU TIME: 17567.868282 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 14.412376 GB ] [ VIRT MEM : 20.520016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 275.997616 s ] [ CPU TIME: 17567.920761 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 16.476974 GB ] [ VIRT MEM : 22.586430 GB ] <<<<< .. .. >>>>> [ WALL TIME: 285.929697 s ] [ CPU TIME: 17655.069179 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 16.476974 GB ] [ VIRT MEM : 22.586430 GB ] <<<<< .. .. >>>>> [ WALL TIME: 285.945180 s ] [ CPU TIME: 17655.070120 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 16.481331 GB ] [ VIRT MEM : 22.652649 GB ] <<<<< .. .. >>>>> [ WALL TIME: 285.975752 s ] [ CPU TIME: 17657.021229 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 16.481331 GB ] [ VIRT MEM : 22.652649 GB ] <<<<< .. .. >>>>> [ WALL TIME: 285.976642 s ] [ CPU TIME: 17657.082684 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 16.483974 GB ] [ VIRT MEM : 22.652649 GB ] <<<<< .. .. >>>>> [ WALL TIME: 285.997706 s ] [ CPU TIME: 17658.094819 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 16.483974 GB ] [ VIRT MEM : 22.652649 GB ] <<<<< .. .. >>>>> [ WALL TIME: 286.013343 s ] [ CPU TIME: 17659.187424 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 16.483974 GB ] [ VIRT MEM : 22.652649 GB ] <<<<< .. .. >>>>> [ WALL TIME: 286.084008 s ] [ CPU TIME: 17664.181491 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 16.483974 GB ] [ VIRT MEM : 22.652649 GB ] <<<<< .. .. >>>>> [ WALL TIME: 286.084862 s ] [ CPU TIME: 17664.242002 s ] <<<<< .. .. >>>>> [ RES MEM : 16.483974 GB ] [ VIRT MEM : 22.652649 GB ] <<<<< .. .. >>>>> [ WALL TIME: 286.086133 s ] [ CPU TIME: 17664.331107 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 16.483974 GB ] [ VIRT MEM : 22.652649 GB ] <<<<< .. .. >>>>> [ WALL TIME: 286.086972 s ] [ CPU TIME: 17664.390233 s ] <<<<< .. .. >>>>> [ RES MEM : 16.483974 GB ] [ VIRT MEM : 22.652649 GB ] <<<<< .. .. >>>>> [ WALL TIME: 286.087316 s ] [ CPU TIME: 17664.414826 s ] <<<<< .. * Nuclear repulsion energy 156.8900158761648 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 16.483974 GB ] [ VIRT MEM : 22.652649 GB ] <<<<< .. .. >>>>> [ WALL TIME: 286.088529 s ] [ CPU TIME: 17664.499655 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 16.492142 GB ] [ VIRT MEM : 22.658619 GB ] <<<<< .. .. >>>>> [ WALL TIME: 286.112919 s ] [ CPU TIME: 17666.211259 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 16.492142 GB ] [ VIRT MEM : 22.658619 GB ] <<<<< .. .. >>>>> [ WALL TIME: 286.113706 s ] [ CPU TIME: 17666.267035 s ] <<<<< .. * Target maximum memory (GB) 2000 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 16.492142 GB ] [ VIRT MEM : 22.658619 GB ] <<<<< .. .. >>>>> [ WALL TIME: 286.114700 s ] [ CPU TIME: 17666.336837 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 16.493183 GB ] [ VIRT MEM : 22.658619 GB ] <<<<< .. .. >>>>> [ WALL TIME: 286.125669 s ] [ CPU TIME: 17667.099453 s ] <<<<< .. * Energy of state 1 -192.8560306113623 * 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 : 16.493862 GB ] [ VIRT MEM : 22.670925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 286.250964 s ] [ CPU TIME: 17675.844981 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 16.493862 GB ] [ VIRT MEM : 22.670925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 286.251847 s ] [ CPU TIME: 17675.906729 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 16.494461 GB ] [ VIRT MEM : 22.676895 GB ] <<<<< .. .. >>>>> [ WALL TIME: 286.254301 s ] [ CPU TIME: 17676.072191 s ] <<<<< .. .. >>>>> [ RES MEM : 16.494461 GB ] [ VIRT MEM : 22.676895 GB ] <<<<< .. .. >>>>> [ WALL TIME: 286.254768 s ] [ CPU TIME: 17676.104416 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 16.494461 GB ] [ VIRT MEM : 22.676895 GB ] <<<<< .. .. >>>>> [ WALL TIME: 286.255146 s ] [ CPU TIME: 17676.131583 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.8560306113623 * Estimated memory/thread (Gb) 0.2384185791015625E-06 * Number of virtual MOs 0 * Number of active MOs 229 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 16.496708 GB ] [ VIRT MEM : 22.693340 GB ] <<<<< .. .. >>>>> [ WALL TIME: 286.303065 s ] [ CPU TIME: 17678.858474 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 16.496807 GB ] [ VIRT MEM : 22.693340 GB ] <<<<< .. .. >>>>> [ WALL TIME: 299.904349 s ] [ CPU TIME: 17704.825100 s ] <<<<< .. .. >>>>> [ RES MEM : 16.497589 GB ] [ VIRT MEM : 22.693340 GB ] <<<<< .. .. >>>>> [ WALL TIME: 299.912200 s ] [ CPU TIME: 17705.367870 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 5 * Number of unique beta determinants 4 * Number of unique alpha determinants 4 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.497692 GB ] [ VIRT MEM : 22.693348 GB ] <<<<< .. .. >>>>> [ WALL TIME: 299.969425 s ] [ CPU TIME: 17709.361016 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio -0.2545646578486976E-02 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.85603061 # PT2 -1.08042387 0.00000000 # rPT2 -0.72155464 0.00000000 # # E+PT2 -193.93645448 0.00000000 # E+rPT2 -193.57758525 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -192.856030611362 Variance = 3.17975430946335 PT norm = 0.705234417959411 PT2 = -1.08042387289359 rPT2 = -0.721554642224170 E+PT2 = -193.936454484256 +/- 0.000000000000000E+000 E+rPT2 = -193.577585253586 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 16.497692 GB ] [ VIRT MEM : 22.693348 GB ] <<<<< .. .. >>>>> [ WALL TIME: 299.971879 s ] [ CPU TIME: 17709.534523 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 = 156.890015876165 Ven = -763.140975391204 Vee = 220.519393805189 Vecp = 0.000000000000000E+000 T = 192.875535098489 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 16.500526 GB ] [ VIRT MEM : 22.693348 GB ] <<<<< .. .. >>>>> [ WALL TIME: 300.040465 s ] [ CPU TIME: 17714.329748 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 16.500526 GB ] [ VIRT MEM : 22.693348 GB ] <<<<< .. .. >>>>> [ WALL TIME: 300.043878 s ] [ CPU TIME: 17714.556055 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 16.500526 GB ] [ VIRT MEM : 22.693348 GB ] <<<<< .. .. >>>>> [ WALL TIME: 300.055474 s ] [ CPU TIME: 17715.338913 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 16.500946 GB ] [ VIRT MEM : 22.693348 GB ] <<<<< .. .. >>>>> [ WALL TIME: 300.098076 s ] [ CPU TIME: 17718.274217 s ] <<<<< .. * Energy of state 1 -192.8852071744452 * S^2 of state 1 0.2589634195451527E-01 * Saved determinants 5 -------------------------------------------------------------------------------- * Number of unique beta determinants 4 * Number of unique alpha determinants 4 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.501114 GB ] [ VIRT MEM : 22.693348 GB ] <<<<< .. .. >>>>> [ WALL TIME: 300.205399 s ] [ CPU TIME: 17725.771260 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 16.501114 GB ] [ VIRT MEM : 22.693348 GB ] <<<<< .. .. >>>>> [ WALL TIME: 300.205778 s ] [ CPU TIME: 17725.797917 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.8852071744452 .. >>>>> [ RES MEM : 16.507656 GB ] [ VIRT MEM : 22.703228 GB ] <<<<< .. .. >>>>> [ WALL TIME: 300.215509 s ] [ CPU TIME: 17726.486900 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 16.507656 GB ] [ VIRT MEM : 22.703228 GB ] <<<<< .. .. >>>>> [ WALL TIME: 300.215891 s ] [ CPU TIME: 17726.513999 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) 0.2950760852545500E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.8249969716 0.879E-01 3.1322028979 0.3562644248 6.2285 4 -193.8951242520 0.00 3.1256540809 0.4152774972 6.2286 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.513268 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 306.473486 s ] [ CPU TIME: 17771.661139 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 16.513268 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 306.473832 s ] [ CPU TIME: 17771.685357 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 0.3690567649459342E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.88520717 # PT2 -1.00991708 0.00000000 # rPT2 -0.71358237 0.00000000 # # E+PT2 -193.89512425 0.00000000 # E+rPT2 -193.59878955 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 2.589634195451527E-002 E = -192.885207174445 Variance = 3.12565408090697 PT norm = 0.644420279972478 PT2 = -1.00991707753340 rPT2 = -0.713582374836754 E+PT2 = -193.895124251979 +/- 0.000000000000000E+000 E+rPT2 = -193.598789549282 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -763.217811796914 Vee = 220.509595255709 Vecp = 0.000000000000000E+000 T = 192.932993490595 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7216 -195.49674542 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 16.513466 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 306.537870 s ] [ CPU TIME: 17776.025529 s ] <<<<< .. * Energy of state 1 -192.9085274899933 * S^2 of state 1 0.9424155199863117E-02 * Saved determinants 10 -------------------------------------------------------------------------------- * Number of unique beta determinants 6 * Number of unique alpha determinants 6 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.513638 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 306.603972 s ] [ CPU TIME: 17780.505463 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 16.513638 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 306.604295 s ] [ CPU TIME: 17780.528426 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.9085274899933 .. >>>>> [ RES MEM : 16.513638 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 306.608740 s ] [ CPU TIME: 17780.832894 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 16.513638 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 306.609074 s ] [ CPU TIME: 17780.856618 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) 0.2960497401654720E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.7666486596 0.125 3.0998059542 0.2979817125 7.0189 9 -193.8647039609 0.00 3.0712882458 0.3665800345 7.0191 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.513676 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 313.644061 s ] [ CPU TIME: 17861.771127 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 16.513676 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 313.644434 s ] [ CPU TIME: 17861.796134 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 0.6752141408426648E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.90852749 # PT2 -0.95617647 0.00000000 # rPT2 -0.69968567 0.00000000 # # E+PT2 -193.86470396 0.00000000 # E+rPT2 -193.60821316 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 9.424155199863117E-003 E = -192.908527489993 Variance = 3.07128824580758 PT norm = 0.605458532434653 PT2 = -0.956176470951355 rPT2 = -0.699685672857536 E+PT2 = -193.864703960945 +/- 0.000000000000000E+000 E+rPT2 = -193.608213162851 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -763.277116341864 Vee = 220.498217818221 Vecp = 0.000000000000000E+000 T = 192.980355157484 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7136 -194.08268311 -0.7216 -194.53389452 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 16.513714 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 313.732905 s ] [ CPU TIME: 17867.540414 s ] <<<<< .. * Energy of state 1 -192.9210759882857 * S^2 of state 1 0.9724949231556611E-02 * Saved determinants 20 -------------------------------------------------------------------------------- * Number of unique beta determinants 13 * Number of unique alpha determinants 13 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.513813 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 313.786633 s ] [ CPU TIME: 17871.012983 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 16.513813 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 313.786966 s ] [ CPU TIME: 17871.035169 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.9210759882857 .. >>>>> [ RES MEM : 16.513813 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 313.792132 s ] [ CPU TIME: 17871.374840 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 16.513813 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 313.792493 s ] [ CPU TIME: 17871.399025 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) 0.2979970499873161E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.7640357543 0.115 3.1382719654 0.2844817676 7.2591 19 -193.8523194820 0.00 3.0404727061 0.3484858709 7.2594 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.513813 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 321.096472 s ] [ CPU TIME: 18022.079061 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 16.513813 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 321.096858 s ] [ CPU TIME: 18022.105303 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 0.8385965235250346E-01 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.92107599 # PT2 -0.93124349 0.00000000 # rPT2 -0.69058454 0.00000000 # # E+PT2 -193.85231948 0.00000000 # E+rPT2 -193.61166053 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 9.724949231556611E-003 E = -192.921075988286 Variance = 3.04047270613754 PT norm = 0.590326918662363 PT2 = -0.931243493717506 rPT2 = -0.690584539160040 E+PT2 = -193.852319482003 +/- 0.000000000000000E+000 E+rPT2 = -193.611660527446 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -763.294646359398 Vee = 220.485348059464 Vecp = 0.000000000000000E+000 T = 192.998206435484 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6997 -193.87324296 -0.7136 -194.00558063 -0.7216 -194.31971770 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 16.514229 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 321.153951 s ] [ CPU TIME: 18025.916700 s ] <<<<< .. * Energy of state 1 -192.9348629822616 * S^2 of state 1 0.1204388200142237E-01 * Saved determinants 40 -------------------------------------------------------------------------------- * Number of unique beta determinants 19 * Number of unique alpha determinants 19 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.514305 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 321.238227 s ] [ CPU TIME: 18031.523113 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 16.514305 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 321.238554 s ] [ CPU TIME: 18031.545916 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.9348629822616 .. >>>>> [ RES MEM : 16.514305 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 321.243125 s ] [ CPU TIME: 18031.855312 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 16.514305 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 321.243449 s ] [ CPU TIME: 18031.877493 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) 0.3018916696310043E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.7502911970 0.115 3.0475974169 0.2708163231 8.9565 39 -193.8405591650 0.00 3.0057773014 0.3308526023 8.9571 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.514828 GB ] [ VIRT MEM : 22.708622 GB ] <<<<< .. .. >>>>> [ WALL TIME: 330.222159 s ] [ CPU TIME: 18359.777541 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 16.514828 GB ] [ VIRT MEM : 22.708622 GB ] <<<<< .. .. >>>>> [ WALL TIME: 330.222515 s ] [ CPU TIME: 18359.799694 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 0.1016452754052232 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.93486298 # PT2 -0.90569618 0.00000000 # rPT2 -0.68053831 0.00000000 # # E+PT2 -193.84055916 0.00000000 # E+rPT2 -193.61540129 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 1.204388200142237E-002 E = -192.934862982262 Variance = 3.00577730138265 PT norm = 0.575197881033715 PT2 = -0.905696182716613 rPT2 = -0.680538311395485 E+PT2 = -193.840559164978 +/- 0.000000000000000E+000 E+rPT2 = -193.615401293657 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -763.301268667693 Vee = 220.465734567674 Vecp = 0.000000000000000E+000 T = 193.010655241592 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6906 -193.86880334 -0.6997 -193.87085673 -0.7136 -193.95665825 -0.7216 -194.18724890 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 16.515594 GB ] [ VIRT MEM : 22.710533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 330.302840 s ] [ CPU TIME: 18364.677133 s ] <<<<< .. * Energy of state 1 -192.9525305674946 * S^2 of state 1 0.2235786174244760E-01 * Saved determinants 80 -------------------------------------------------------------------------------- * Number of unique beta determinants 31 * Number of unique alpha determinants 31 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.515778 GB ] [ VIRT MEM : 22.710701 GB ] <<<<< .. .. >>>>> [ WALL TIME: 330.417980 s ] [ CPU TIME: 18371.854994 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 16.515778 GB ] [ VIRT MEM : 22.710701 GB ] <<<<< .. .. >>>>> [ WALL TIME: 330.418353 s ] [ CPU TIME: 18371.879658 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.9525305674946 .. >>>>> [ RES MEM : 16.515778 GB ] [ VIRT MEM : 22.710701 GB ] <<<<< .. .. >>>>> [ WALL TIME: 330.424674 s ] [ CPU TIME: 18372.282581 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 16.515778 GB ] [ VIRT MEM : 22.710701 GB ] <<<<< .. .. >>>>> [ WALL TIME: 330.425052 s ] [ CPU TIME: 18372.306754 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) 0.3096809089183807E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.7329925691 0.115 3.0637591978 0.2493535432 13.0324 72 -193.8170120910 0.774E-02 2.9727441467 0.3040711974 16.6567 78 -193.8261085615 0.00 2.9594091142 0.3107865542 17.4235 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.521667 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 347.877094 s ] [ CPU TIME: 19231.335094 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 16.521667 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 347.877462 s ] [ CPU TIME: 19231.357941 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 0.1243794191566114 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.95253057 # PT2 -0.87357799 0.00000000 # rPT2 -0.66645328 0.00000000 # # E+PT2 -193.82610856 0.00000000 # E+rPT2 -193.61898384 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 2.235786174244760E-002 E = -192.952530567495 Variance = 2.95940911416350 PT norm = 0.557482335290176 PT2 = -0.873577994011557 rPT2 = -0.666453276651885 E+PT2 = -193.826108561506 +/- 0.000000000000000E+000 E+rPT2 = -193.618983844146 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -763.305305922127 Vee = 220.437032098739 Vecp = 0.000000000000000E+000 T = 193.025727379729 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6805 -193.78849727 -0.6906 -193.81931571 -0.6997 -193.83601668 -0.7136 -193.90066106 -0.7216 -194.06792037 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 16.521961 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 347.973162 s ] [ CPU TIME: 19237.399100 s ] <<<<< .. * Energy of state 1 -192.9767893713810 * S^2 of state 1 0.3158732671965413E-01 * Saved determinants 160 -------------------------------------------------------------------------------- * Number of unique beta determinants 66 * Number of unique alpha determinants 65 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.522041 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 348.043940 s ] [ CPU TIME: 19242.071414 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 16.522041 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 348.044306 s ] [ CPU TIME: 19242.097007 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.9767893713810 .. >>>>> [ RES MEM : 16.522041 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 348.049699 s ] [ CPU TIME: 19242.467532 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 16.522041 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 348.050098 s ] [ CPU TIME: 19242.495036 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) 0.3252593874931335E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.7126989583 0.114 2.8965335829 0.2303897967 16.6731 68 -193.7940727987 0.783E-02 2.8841656560 0.2782233161 21.1871 74 -193.7965516564 0.732E-02 2.8897699899 0.2791544492 22.2173 96 -193.7999310666 0.566E-02 2.8799630513 0.2822035812 23.2331 138 -193.8033397142 0.396E-02 2.8741707673 0.2848308838 24.7180 140 -193.8034534065 0.390E-02 2.8737822717 0.2849398677 27.4783 147 -193.8048213465 0.386E-02 2.8813682629 0.2851023334 28.5467 154 -193.8090171941 0.00 2.8946432271 0.2863213047 28.6487 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.522354 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.722750 s ] [ CPU TIME: 20957.732207 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 16.522354 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.723076 s ] [ CPU TIME: 20957.753479 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 0.1552750144515807 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.97678937 # PT2 -0.83222782 0.00000000 # rPT2 -0.64698285 0.00000000 # # E+PT2 -193.80901719 0.00000000 # E+rPT2 -193.62377222 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 3.158732671965413E-002 E = -192.976789371381 Variance = 2.89464322713237 PT norm = 0.535089996805248 PT2 = -0.832227822710855 rPT2 = -0.646982849216834 E+PT2 = -193.809017194092 +/- 0.000000000000000E+000 E+rPT2 = -193.623772220598 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -763.309522148032 Vee = 220.400530352877 Vecp = 0.000000000000000E+000 T = 193.042186547609 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6665 -193.78288519 -0.6805 -193.78505039 -0.6906 -193.80011260 -0.6997 -193.81301892 -0.7136 -193.85679657 -0.7216 -193.97206641 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 16.530914 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.853933 s ] [ CPU TIME: 20966.448896 s ] <<<<< .. * Energy of state 1 -193.0077165860177 * S^2 of state 1 0.3452612559833889E-01 * Saved determinants 320 -------------------------------------------------------------------------------- * Number of unique beta determinants 118 * Number of unique alpha determinants 118 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.530914 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.928707 s ] [ CPU TIME: 20971.329718 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 16.530914 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.929081 s ] [ CPU TIME: 20971.356407 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -193.0077165860177 .. >>>>> [ RES MEM : 16.530914 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.934971 s ] [ CPU TIME: 20971.772934 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 16.530914 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.935329 s ] [ CPU TIME: 20971.798641 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) 0.3564163446426392E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.6699712017 0.136 2.7615692994 0.1991432611 22.6173 72 -193.7736954594 0.835E-02 2.7956129714 0.2513038779 24.1322 124 -193.7819749872 0.542E-02 2.7843856862 0.2570308029 26.7042 139 -193.7826154878 0.484E-02 2.7796749353 0.2577962363 32.5732 147 -193.7817872550 0.470E-02 2.7797464329 0.2572620424 33.7352 164 -193.7835303066 0.437E-02 2.7812153863 0.2581342030 35.7374 208 -193.7867561422 0.413E-02 2.8012132610 0.2582429084 37.7903 211 -193.7867725519 0.407E-02 2.8003533482 0.2583265233 43.2955 224 -193.7856116164 0.403E-02 2.7971753448 0.2579253229 44.7188 250 -193.7862926272 0.364E-02 2.7969343725 0.2583551468 45.7286 277 -193.7881821376 0.357E-02 2.8126596913 0.2581507365 46.7615 280 -193.7881792250 0.353E-02 2.8118890453 0.2582147338 47.9414 283 -193.7881763741 0.349E-02 2.8111347380 0.2582773743 49.8435 286 -193.7881735830 0.345E-02 2.8103962554 0.2583387007 50.8641 307 -193.7885556727 0.359E-02 2.8165149409 0.2580602622 51.8889 313 -193.7909316347 0.00 2.8121731886 0.2596538441 52.1475 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.531120 GB ] [ VIRT MEM : 22.716770 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.110832 s ] [ CPU TIME: 24447.929950 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 16.531120 GB ] [ VIRT MEM : 22.716770 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.111192 s ] [ CPU TIME: 24447.952703 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 0.1942057781498282 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.00771659 # PT2 -0.78321505 0.00000000 # rPT2 -0.62177006 0.00000000 # # E+PT2 -193.79093163 0.00000000 # E+rPT2 -193.62948665 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 3.452612559833889E-002 E = -193.007716586018 Variance = 2.81217318859148 PT norm = 0.509562404493440 PT2 = -0.783215048692455 rPT2 = -0.621770061971867 E+PT2 = -193.790931634710 +/- 0.000000000000000E+000 E+rPT2 = -193.629486647990 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -763.304203506097 Vee = 220.345202553595 Vecp = 0.000000000000000E+000 T = 193.061268490319 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6470 -193.77040958 -0.6665 -193.77544393 -0.6805 -193.77854211 -0.6906 -193.78769439 -0.6997 -193.79691312 -0.7136 -193.82581172 -0.7216 -193.90310373 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 16.542553 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.358541 s ] [ CPU TIME: 24464.976355 s ] <<<<< .. * Energy of state 1 -193.0474845177712 * S^2 of state 1 0.3257970367834703E-01 * Saved determinants 640 -------------------------------------------------------------------------------- * Number of unique beta determinants 204 * Number of unique alpha determinants 204 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.542553 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.460554 s ] [ CPU TIME: 24471.419466 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 16.542553 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.460930 s ] [ CPU TIME: 24471.446691 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -193.0474845177712 .. >>>>> [ RES MEM : 16.542553 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.467089 s ] [ CPU TIME: 24471.888539 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 16.542553 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.467448 s ] [ CPU TIME: 24471.914706 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) 0.4187302589416504E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.6397667434 0.140 2.6008865486 0.1704518513 33.8124 140 -193.7591231443 0.615E-02 2.6575425484 0.2257909709 35.6494 153 -193.7592294850 0.562E-02 2.6590965163 0.2257078690 36.8354 173 -193.7621865256 0.535E-02 2.6666968430 0.2266978230 37.9913 190 -193.7633725824 0.504E-02 2.6696353542 0.2271048863 40.0225 197 -193.7643352451 0.504E-02 2.6767011718 0.2271416413 41.1445 198 -193.7643173288 0.501E-02 2.6763184355 0.2271603144 42.6253 200 -193.7651122871 0.503E-02 2.6841557891 0.2270149373 43.6544 208 -193.7652976949 0.485E-02 2.6900332626 0.2266213899 45.7454 222 -193.7640439363 0.465E-02 2.6861495933 0.2262491916 46.8504 226 -193.7639863059 0.457E-02 2.6846410940 0.2263304256 49.7604 264 -193.7677098853 0.436E-02 2.6955397811 0.2275299344 52.0625 269 -193.7685257824 0.438E-02 2.6973081448 0.2278690836 53.7164 275 -193.7676477194 0.435E-02 2.6966384588 0.2274462305 55.2587 281 -193.7679625581 0.428E-02 2.7009404011 0.2273141620 56.3508 290 -193.7676834141 0.414E-02 2.7006159874 0.2271612752 58.2177 302 -193.7670910955 0.449E-02 2.7050016161 0.2264845198 59.4474 317 -193.7667928332 0.428E-02 2.7000765893 0.2266905636 60.9592 329 -193.7673461052 0.419E-02 2.6993437788 0.2270688810 62.6953 340 -193.7685681238 0.426E-02 2.7047469215 0.2273229504 63.9244 343 -193.7685000745 0.423E-02 2.7038388089 0.2273537022 66.9336 364 -193.7672936383 0.418E-02 2.6999654703 0.2269683691 68.2553 373 -193.7671366615 0.408E-02 2.6975756184 0.2270617603 69.2744 374 -193.7671196860 0.407E-02 2.6973171792 0.2270718596 70.6875 399 -193.7670040512 0.395E-02 2.6993555084 0.2268588989 73.0135 405 -193.7678329529 0.400E-02 2.7039474263 0.2269818228 74.4596 413 -193.7679946102 0.403E-02 2.7064601889 0.2268734529 75.5023 418 -193.7685162674 0.402E-02 2.7074675759 0.2270995618 76.5514 425 -193.7683889753 0.396E-02 2.7057126645 0.2271611511 78.6804 436 -193.7686136041 0.388E-02 2.7053302068 0.2272976884 80.2483 455 -193.7682868131 0.372E-02 2.7009701944 0.2274455637 81.3394 469 -193.7683975153 0.363E-02 2.7029634202 0.2273692284 82.5223 471 -193.7683652024 0.361E-02 2.7025301121 0.2273839617 85.1106 486 -193.7700530419 0.366E-02 2.7090841300 0.2278305118 86.2897 488 -193.7700150697 0.365E-02 2.7086408318 0.2278428413 87.9634 507 -193.7709166912 0.362E-02 2.7114643735 0.2281358910 89.2537 519 -193.7706951144 0.360E-02 2.7108792937 0.2280667380 90.4524 535 -193.7708465842 0.355E-02 2.7127577373 0.2279996335 92.8073 542 -193.7703245404 0.353E-02 2.7116185644 0.2277919924 93.9645 549 -193.7707534512 0.352E-02 2.7124620113 0.2279671431 95.5575 558 -193.7710480676 0.349E-02 2.7123632804 0.2281473083 96.9231 569 -193.7713808732 0.346E-02 2.7123844821 0.2283308531 97.9805 572 -193.7712155345 0.345E-02 2.7133676998 0.2281692849 99.0554 598 -193.7717837749 0.337E-02 2.7158175240 0.2283062376 100.5305 608 -193.7716029204 0.332E-02 2.7139277520 0.2283478934 101.7061 616 -193.7718749429 0.330E-02 2.7140003572 0.2285014882 102.8130 625 -193.7714230803 0.00 2.7064831718 0.2287010946 103.2131 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.543324 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 532.708498 s ] [ CPU TIME: 31613.184006 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 16.543324 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 532.708874 s ] [ CPU TIME: 31613.206846 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 0.2434756734951097 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.04748452 # PT2 -0.72393856 0.00000000 # rPT2 -0.58919013 0.00000000 # # E+PT2 -193.77142308 0.00000000 # E+rPT2 -193.63667465 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 3.257970367834703E-002 E = -193.047484517771 Variance = 2.70648317182429 PT norm = 0.478227032444424 PT2 = -0.723938562544450 rPT2 = -0.589190133995396 E+PT2 = -193.771423080316 +/- 0.000000000000000E+000 E+rPT2 = -193.636674651767 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -763.303742769852 Vee = 220.279371733071 Vecp = 0.000000000000000E+000 T = 193.086870642845 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6218 -193.76666576 -0.6470 -193.76816447 -0.6665 -193.77121969 -0.6805 -193.77373130 -0.6906 -193.77959905 -0.6997 -193.78600396 -0.7136 -193.80493601 =========== =================== * Number of unique alpha determinants 349 * Number of unique beta determinants 349 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 16.543560 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 532.835461 s ] [ CPU TIME: 31621.194610 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 16.543560 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 532.836514 s ] [ CPU TIME: 31621.264984 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 16.543560 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 532.837595 s ] [ CPU TIME: 31621.336933 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 16.543560 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 532.838319 s ] [ CPU TIME: 31621.385187 s ] <<<<< .. .. >>>>> [ RES MEM : 16.543560 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 532.838654 s ] [ CPU TIME: 31621.407681 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) 0.3228627145290375E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.0475947024 0.032586 0.222E-01 2 -193.0938816868 0.039344 0.167E-02 3 -193.0944697270 0.038108 0.635E-04 4 -193.0945322892 0.038471 0.102E-05 5 -193.0945339320 0.038460 0.181E-07 6 -193.0945339628 0.038461 0.370E-09 7 -193.0945339635 0.038461 0.567E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 16.544323 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 532.905984 s ] [ CPU TIME: 31625.931678 s ] <<<<< .. .. >>>>> [ RES MEM : 16.544323 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 532.906365 s ] [ CPU TIME: 31625.957925 s ] <<<<< .. * Energy of state 1 -193.0945339634582 * S^2 of state 1 0.3846134569519073E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.544495 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.022920 s ] [ CPU TIME: 31632.177396 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 16.544495 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.023291 s ] [ CPU TIME: 31632.202941 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 64 * pt2_n_tasks_max 1 * PT2 Energy denominator -193.0945339634582 .. >>>>> [ RES MEM : 16.544495 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.034488 s ] [ CPU TIME: 31632.959722 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 16.544495 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.034858 s ] [ CPU TIME: 31632.985005 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 64 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.5433768630027771E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.7517447397 0.232E-03 2.5813992051 0.1955283630 59.9752 5 -193.7518273629 0.178E-03 2.5820303001 0.1955299438 66.4733 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.543331 GB ] [ VIRT MEM : 22.722897 GB ] <<<<< .. .. >>>>> [ WALL TIME: 603.861990 s ] [ CPU TIME: 36351.109814 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 16.543331 GB ] [ VIRT MEM : 22.722897 GB ] <<<<< .. .. >>>>> [ WALL TIME: 603.862365 s ] [ CPU TIME: 36351.134289 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 64 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3009308559575440 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.09453396 # PT2 -0.65729340 0.00017794 # rPT2 -0.54979250 0.00014884 # # E+PT2 -193.75182736 0.00017794 # E+rPT2 -193.64432647 0.00014884 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 3.846134569519073E-002 E = -193.094533963458 Variance = 2.58203030006293 PT norm = 0.442187679424580 PT2 = -0.657293399424462 rPT2 = -0.549792502324171 E+PT2 = -193.751827362883 +/- 1.779378558913314E-004 E+rPT2 = -193.644326465782 +/- 1.488359675212827E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -763.307878135338 Vee = 220.209628119085 Vecp = 0.000000000000000E+000 T = 193.113700176630 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5892 -193.75110725 -0.6218 -193.75759396 -0.6470 -193.76098769 -0.6665 -193.76419600 -0.6805 -193.76676948 -0.6906 -193.77112619 -0.6997 -193.77591206 =========== =================== * Number of unique alpha determinants 585 * Number of unique beta determinants 586 .. >>>>> [ RES MEM : 16.543400 GB ] [ VIRT MEM : 22.722897 GB ] <<<<< .. .. >>>>> [ WALL TIME: 603.936956 s ] [ CPU TIME: 36356.022995 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) 0.5880575627088547E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.0947254953 0.038414 0.242E-01 2 -193.1503388727 0.041309 0.172E-02 3 -193.1510663330 0.039603 0.693E-04 4 -193.1511435676 0.039935 0.125E-05 5 -193.1511456741 0.039916 0.316E-07 6 -193.1511457290 0.039909 0.580E-09 7 -193.1511457301 0.039910 0.860E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 16.545288 GB ] [ VIRT MEM : 22.726807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 603.980109 s ] [ CPU TIME: 36359.063446 s ] <<<<< .. .. >>>>> [ RES MEM : 16.545288 GB ] [ VIRT MEM : 22.726807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 603.980501 s ] [ CPU TIME: 36359.091805 s ] <<<<< .. * Energy of state 1 -193.1511457301216 * S^2 of state 1 0.3991007743242163E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.545334 GB ] [ VIRT MEM : 22.726807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 604.209358 s ] [ CPU TIME: 36371.706406 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 16.545334 GB ] [ VIRT MEM : 22.726807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 604.209744 s ] [ CPU TIME: 36371.734004 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 84 * pt2_n_tasks_max 1 * PT2 Energy denominator -193.1511457301216 .. >>>>> [ RES MEM : 16.545334 GB ] [ VIRT MEM : 22.726807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 604.218180 s ] [ CPU TIME: 36372.338628 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 16.545334 GB ] [ VIRT MEM : 22.726807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 604.218551 s ] [ CPU TIME: 36372.365861 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 84 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7926384806632995E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.7357297058 0.709E-03 2.4352509190 0.1621182310 104.9337 7 -193.7351714721 0.439E-03 2.4326099319 0.1619806939 112.6925 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.590366 GB ] [ VIRT MEM : 22.769833 GB ] <<<<< .. .. >>>>> [ WALL TIME: 723.885714 s ] [ CPU TIME: 44252.765230 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 16.590366 GB ] [ VIRT MEM : 22.769833 GB ] <<<<< .. .. >>>>> [ WALL TIME: 723.886094 s ] [ CPU TIME: 44252.791908 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 84 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3684944357656683 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.15114573 # PT2 -0.58402574 0.00043923 # rPT2 -0.50261226 0.00037800 # # E+PT2 -193.73517147 0.00043923 # E+rPT2 -193.65375799 0.00037800 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 3.991007743242163E-002 E = -193.151145730122 Variance = 2.43260993185033 PT norm = 0.402468252035976 PT2 = -0.584025741932994 rPT2 = -0.502612259395091 E+PT2 = -193.735171472055 +/- 4.392260380816261E-004 E+rPT2 = -193.653757989517 +/- 3.779977071810109E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -763.309885669164 Vee = 220.124969227165 Vecp = 0.000000000000000E+000 T = 193.143754835713 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5498 -193.75423224 -0.5892 -193.75293765 -0.6218 -193.75560325 -0.6470 -193.75790417 -0.6665 -193.76029240 -0.6805 -193.76235487 -0.6906 -193.76551479 =========== =================== * Number of unique alpha determinants 985 * Number of unique beta determinants 987 .. >>>>> [ RES MEM : 16.591579 GB ] [ VIRT MEM : 22.769833 GB ] <<<<< .. .. >>>>> [ WALL TIME: 723.971379 s ] [ CPU TIME: 44258.657627 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) 0.1089049875736237E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.1512251921 0.039922 0.247E-01 2 -193.2129109208 0.041180 0.173E-02 3 -193.2137450315 0.039519 0.677E-04 4 -193.2138326208 0.039773 0.116E-05 5 -193.2138347930 0.039744 0.284E-07 6 -193.2138348468 0.039740 0.644E-09 7 -193.2138348481 0.039741 0.125E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 16.598103 GB ] [ VIRT MEM : 22.774433 GB ] <<<<< .. .. >>>>> [ WALL TIME: 724.050864 s ] [ CPU TIME: 44264.207966 s ] <<<<< .. .. >>>>> [ RES MEM : 16.596954 GB ] [ VIRT MEM : 22.772133 GB ] <<<<< .. .. >>>>> [ WALL TIME: 724.051411 s ] [ CPU TIME: 44264.246611 s ] <<<<< .. * Energy of state 1 -193.2138348480890 * S^2 of state 1 0.3974066467736076E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.598560 GB ] [ VIRT MEM : 22.776043 GB ] <<<<< .. .. >>>>> [ WALL TIME: 724.363178 s ] [ CPU TIME: 44278.686415 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 16.598560 GB ] [ VIRT MEM : 22.776043 GB ] <<<<< .. .. >>>>> [ WALL TIME: 724.363576 s ] [ CPU TIME: 44278.714657 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 100 * pt2_n_tasks_max 1 * PT2 Energy denominator -193.2138348480890 .. >>>>> [ RES MEM : 16.599525 GB ] [ VIRT MEM : 22.776043 GB ] <<<<< .. .. >>>>> [ WALL TIME: 724.372095 s ] [ CPU TIME: 44279.308638 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 16.599525 GB ] [ VIRT MEM : 22.776043 GB ] <<<<< .. .. >>>>> [ WALL TIME: 724.372472 s ] [ CPU TIME: 44279.335344 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 100 * pt2_n_tasks_max 1 * Number of tasks 5120 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1291154563426971 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.7213093789 0.131E-02 2.2592264244 0.1301022617 200.7751 12 -193.7214002414 0.392E-03 2.2579621789 0.1301641553 204.2384 13 -193.7213442852 0.368E-03 2.2580703033 0.1301391342 210.8963 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.718800 GB ] [ VIRT MEM : 22.891190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 945.019876 s ] [ CPU TIME: 60095.342790 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 16.718800 GB ] [ VIRT MEM : 22.891190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 945.020281 s ] [ CPU TIME: 60095.372393 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 100 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4421792678097918 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.21383485 # PT2 -0.50750944 0.00036834 # rPT2 -0.44906810 0.00032593 # # E+PT2 -193.72134429 0.00036834 # E+rPT2 -193.66290295 0.00032593 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 3.974066467736076E-002 E = -193.213834848089 Variance = 2.25807030333879 PT norm = 0.360748020327771 PT2 = -0.507509437140551 rPT2 = -0.449068103028832 E+PT2 = -193.721344285230 +/- 3.683415617958129E-004 E+rPT2 = -193.662902951118 +/- 3.259258534270643E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -763.336980657374 Vee = 220.047261960420 Vecp = 0.000000000000000E+000 T = 193.185867972699 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5026 -193.73960059 -0.5498 -193.74581483 -0.5892 -193.74772866 -0.6218 -193.75041061 -0.6470 -193.75267684 -0.6665 -193.75485464 -0.6805 -193.75673202 =========== =================== * Number of unique alpha determinants 1706 * Number of unique beta determinants 1707 .. >>>>> [ RES MEM : 16.720203 GB ] [ VIRT MEM : 22.891190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 945.147237 s ] [ CPU TIME: 60104.321345 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) 0.2058012783527374E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.2138512018 0.039714 0.233E-01 2 -193.2784079615 0.034938 0.137E-02 3 -193.2792093564 0.033416 0.695E-04 4 -193.2793011874 0.033521 0.129E-05 5 -193.2793036839 0.033504 0.524E-07 6 -193.2793037769 0.033498 0.166E-08 7 -193.2793037802 0.033499 0.453E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 16.731323 GB ] [ VIRT MEM : 22.900368 GB ] <<<<< .. .. >>>>> [ WALL TIME: 945.293545 s ] [ CPU TIME: 60114.815627 s ] <<<<< .. .. >>>>> [ RES MEM : 16.728897 GB ] [ VIRT MEM : 22.895779 GB ] <<<<< .. .. >>>>> [ WALL TIME: 945.294302 s ] [ CPU TIME: 60114.870450 s ] <<<<< .. * Energy of state 1 -193.2793037801558 * S^2 of state 1 0.3349859923367423E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.728901 GB ] [ VIRT MEM : 22.895779 GB ] <<<<< .. .. >>>>> [ WALL TIME: 945.829718 s ] [ CPU TIME: 60137.674925 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 16.728901 GB ] [ VIRT MEM : 22.895779 GB ] <<<<< .. .. >>>>> [ WALL TIME: 945.830129 s ] [ CPU TIME: 60137.704661 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 * PT2 Energy denominator -193.2793037801558 .. >>>>> [ RES MEM : 16.724396 GB ] [ VIRT MEM : 22.891190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 945.840914 s ] [ CPU TIME: 60138.478547 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 16.724396 GB ] [ VIRT MEM : 22.891190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 945.841305 s ] [ CPU TIME: 60138.507189 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 * Number of tasks 10610 * Number of fragmented tasks 370 * Number of threads for PT2 72 * Memory (Gb) 0.2288544952869415 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.7130789869 0.202E-02 2.0708702381 0.1022071693 200.7612 8 -193.7121729627 0.827E-03 2.0652170120 0.1020782451 206.8180 9 -193.7122637865 0.758E-03 2.0656017095 0.1021010383 225.9622 10 -193.7123501078 0.660E-03 2.0661061543 0.1021140796 232.9083 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.911552 GB ] [ VIRT MEM : 23.051311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1186.354490 s ] [ CPU TIME: 77391.016061 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 16.911552 GB ] [ VIRT MEM : 23.051311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1186.354901 s ] [ CPU TIME: 77391.045442 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5175091690908412 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.27930378 # PT2 -0.43304633 0.00066047 # rPT2 -0.39292332 0.00059928 # # E+PT2 -193.71235011 0.00066047 # E+rPT2 -193.67222710 0.00059928 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 3.349859923367423E-002 E = -193.279303780156 Variance = 2.06610615433881 PT norm = 0.319552937110610 PT2 = -0.433046327670462 rPT2 = -0.392923324073074 E+PT2 = -193.712350107826 +/- 6.604697931809947E-004 E+rPT2 = -193.672227104229 +/- 5.992753430852694E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -763.360329036973 Vee = 219.965302322178 Vecp = 0.000000000000000E+000 T = 193.225707058475 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4491 -193.73748121 -0.5026 -193.73842119 -0.5498 -193.74205761 -0.5892 -193.74405078 -0.6218 -193.74635968 -0.6470 -193.74836993 -0.6665 -193.75026870 =========== =================== * Number of unique alpha determinants 3024 * Number of unique beta determinants 3022 .. >>>>> [ RES MEM : 16.913551 GB ] [ VIRT MEM : 23.051311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1186.530325 s ] [ CPU TIME: 77403.435124 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) 0.3946406021714211E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.2793063127 0.033503 0.208E-01 2 -193.3441947501 0.026089 0.116E-02 3 -193.3450109537 0.025101 0.778E-04 4 -193.3451190174 0.025212 0.128E-05 5 -193.3451218322 0.025195 0.590E-07 6 -193.3451219449 0.025190 0.234E-08 7 -193.3451219499 0.025190 0.741E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 16.933975 GB ] [ VIRT MEM : 23.074463 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1186.909383 s ] [ CPU TIME: 77430.555851 s ] <<<<< .. .. >>>>> [ RES MEM : 16.926678 GB ] [ VIRT MEM : 23.060593 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1186.910821 s ] [ CPU TIME: 77430.659488 s ] <<<<< .. * Energy of state 1 -193.3451219498513 * S^2 of state 1 0.2519020291511761E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.918991 GB ] [ VIRT MEM : 23.051311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1187.632135 s ] [ CPU TIME: 77458.808981 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 16.918991 GB ] [ VIRT MEM : 23.051311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1187.632556 s ] [ CPU TIME: 77458.839787 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -193.3451219498513 .. >>>>> [ RES MEM : 16.920322 GB ] [ VIRT MEM : 23.053764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1187.646443 s ] [ CPU TIME: 77459.836223 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 16.920322 GB ] [ VIRT MEM : 23.053764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1187.646879 s ] [ CPU TIME: 77459.867761 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 21398 * Number of fragmented tasks 459 * Number of threads for PT2 72 * Memory (Gb) 0.4282957971096039 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.7100881722 0.145E-02 1.8709597212 0.0790177610 268.6820 9 -193.7090969050 0.643E-03 1.8660921896 0.0787888456 302.0757 10 -193.7092714793 0.560E-03 1.8672597014 0.0788178062 304.6284 11 -193.7092666742 0.505E-03 1.8668061014 0.0788340701 307.3462 12 -193.7095593675 0.532E-03 1.8683925060 0.0788889929 349.5870 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.272877 GB ] [ VIRT MEM : 23.356377 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1537.319696 s ] [ CPU TIME: 102549.393873 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 17.272877 GB ] [ VIRT MEM : 23.356377 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1537.320130 s ] [ CPU TIME: 102549.425103 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 0.5904695403252895 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.34512195 # PT2 -0.36461928 0.00057481 # rPT2 -0.33794711 0.00053276 # # E+PT2 -193.70974123 0.00057481 # E+rPT2 -193.68306906 0.00053276 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 2.519020291511761E-002 E = -193.345121949851 Variance = 1.86925467194042 PT norm = 0.280934314454138 PT2 = -0.364619279680785 rPT2 = -0.337947111743470 E+PT2 = -193.709741229532 +/- 5.748126670149507E-004 E+rPT2 = -193.683069061595 +/- 5.327646985132829E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -763.385965461226 Vee = 219.888406069062 Vecp = 0.000000000000000E+000 T = 193.262421566148 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3929 -193.74971622 -0.4491 -193.74408954 -0.5026 -193.74235621 -0.5498 -193.74353297 -0.5892 -193.74451207 -0.6218 -193.74596358 -0.6470 -193.74737102 =========== =================== * Number of unique alpha determinants 5419 * Number of unique beta determinants 5418 .. >>>>> [ RES MEM : 17.278442 GB ] [ VIRT MEM : 23.356377 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1537.571867 s ] [ CPU TIME: 102567.279716 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) 0.7626946270465851E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.3451244806 0.025190 0.171E-01 2 -193.4052784296 0.019036 0.793E-03 3 -193.4060150169 0.018509 0.843E-04 4 -193.4061213725 0.018639 0.147E-05 5 -193.4061249090 0.018640 0.706E-07 6 -193.4061250630 0.018637 0.303E-08 7 -193.4061250701 0.018637 0.115E-09 8 -193.4061250704 0.018637 0.428E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 17.313126 GB ] [ VIRT MEM : 23.402775 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1538.912714 s ] [ CPU TIME: 102663.574781 s ] <<<<< .. .. >>>>> [ RES MEM : 17.296673 GB ] [ VIRT MEM : 23.374935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1538.915349 s ] [ CPU TIME: 102663.764549 s ] <<<<< .. * Energy of state 1 -193.4061250704185 * S^2 of state 1 0.1863710921305642E-01 * Saved determinants 40960 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.284950 GB ] [ VIRT MEM : 23.357807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1540.013986 s ] [ CPU TIME: 102703.317180 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 17.284950 GB ] [ VIRT MEM : 23.357807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1540.014450 s ] [ CPU TIME: 102703.351580 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * PT2 Energy denominator -193.4061250704185 .. >>>>> [ RES MEM : 17.293556 GB ] [ VIRT MEM : 23.367596 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1540.037954 s ] [ CPU TIME: 102705.038388 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 17.293556 GB ] [ VIRT MEM : 23.367596 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1540.038387 s ] [ CPU TIME: 102705.070571 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 52291 * Number of fragmented tasks 9621 * Number of threads for PT2 72 * Memory (Gb) 0.8271784007549285 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.7069934983 0.763E-03 1.6514837078 0.0601651059 340.2286 8 -193.7059054404 0.985E-03 1.6463486970 0.0598744349 345.8897 9 -193.7064392301 0.103E-02 1.6498720891 0.0599557358 370.3928 10 -193.7068891561 0.113E-02 1.6531357660 0.0600155333 383.1160 11 -193.7069395868 0.102E-02 1.6529958221 0.0600311220 409.2384 12 -193.7066164949 0.961E-03 1.6500515395 0.0600110413 436.3819 13 -193.7064336211 0.902E-03 1.6478144891 0.0600173300 443.3907 14 -193.7065914518 0.849E-03 1.6484535735 0.0600595012 471.6899 15 -193.7062174656 0.805E-03 1.6470385195 0.0599687678 506.3096 16 -193.7064652923 0.794E-03 1.6485752372 0.0600072042 512.6638 18 -193.7066810658 0.672E-03 1.6499959001 0.0600418868 560.8166 19 -193.7066115334 0.624E-03 1.6500782968 0.0600149286 586.3759 20 -193.7066785072 0.595E-03 1.6506021518 0.0600221909 607.9817 21 -193.7067327369 0.568E-03 1.6509006735 0.0600304841 613.3691 22 -193.7065591841 0.545E-03 1.6500686079 0.0599947540 634.5040 23 -193.7065151825 0.522E-03 1.6499701793 0.0599808793 644.9990 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.942509 GB ] [ VIRT MEM : 23.928696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2203.080542 s ] [ CPU TIME: 150275.806426 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 17.942509 GB ] [ VIRT MEM : 23.928696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2203.081030 s ] [ CPU TIME: 150275.841380 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 0.6592430212168420 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.40612507 # PT2 -0.30039011 0.00052191 # rPT2 -0.28339201 0.00049237 # # E+PT2 -193.70651518 0.00052191 # E+rPT2 -193.68951708 0.00049237 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 1.863710921305642E-002 E = -193.406125070419 Variance = 1.64997017931514 PT norm = 0.244909941213946 PT2 = -0.300390112045385 rPT2 = -0.283392010091940 E+PT2 = -193.706515182464 +/- 5.219052769673722E-004 E+rPT2 = -193.689517080510 +/- 4.923723504421749E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -763.395525889094 Vee = 219.810487728509 Vecp = 0.000000000000000E+000 T = 193.288897214002 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3379 -193.72301197 -0.3929 -193.73499006 -0.4491 -193.73704827 -0.5026 -193.73789726 -0.5498 -193.73957826 -0.5892 -193.74086775 -0.6218 -193.74232924 =========== =================== * Number of unique alpha determinants 10057 * Number of unique beta determinants 10057 .. >>>>> [ RES MEM : 17.951622 GB ] [ VIRT MEM : 23.928696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2203.776946 s ] [ CPU TIME: 150325.574689 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) 0.1492681577801704 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.4061264434 0.018637 0.129E-01 2 -193.4576908901 0.012963 0.490E-03 3 -193.4583340578 0.012634 0.847E-04 4 -193.4584251212 0.012715 0.165E-05 5 -193.4584292532 0.012722 0.990E-07 6 -193.4584294642 0.012720 0.548E-08 7 -193.4584294773 0.012720 0.301E-09 8 -193.4584294781 0.012720 0.175E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 18.017509 GB ] [ VIRT MEM : 24.035099 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2208.488341 s ] [ CPU TIME: 150663.938113 s ] <<<<< .. .. >>>>> [ RES MEM : 17.984550 GB ] [ VIRT MEM : 23.979427 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2208.493147 s ] [ CPU TIME: 150664.283938 s ] <<<<< .. * Energy of state 1 -193.4584294780728 * S^2 of state 1 0.1272044267394022E-01 * Saved determinants 81920 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.953865 GB ] [ VIRT MEM : 23.944187 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2210.463296 s ] [ CPU TIME: 150728.152621 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 17.953865 GB ] [ VIRT MEM : 23.944187 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2210.463896 s ] [ CPU TIME: 150728.195875 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * PT2 Energy denominator -193.4584294780728 .. >>>>> [ RES MEM : 17.976669 GB ] [ VIRT MEM : 23.964703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2210.504923 s ] [ CPU TIME: 150731.141814 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 17.976669 GB ] [ VIRT MEM : 23.964703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2210.505479 s ] [ CPU TIME: 150731.182216 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * Number of tasks 113556 * Number of fragmented tasks 13781 * Number of threads for PT2 72 * Memory (Gb) 1.624943608045578 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.7055811963 0.970E-03 1.4411868708 0.0461489437 377.4695 6 -193.7051253270 0.550E-03 1.4398638585 0.0460071550 400.7415 7 -193.7050259329 0.472E-03 1.4372388159 0.0460433854 431.0234 8 -193.7055557837 0.640E-03 1.4417665220 0.0461002664 494.5759 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.885056 GB ] [ VIRT MEM : 24.669495 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2748.782866 s ] [ CPU TIME: 189354.462233 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 18.885056 GB ] [ VIRT MEM : 24.669495 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2748.783429 s ] [ CPU TIME: 189354.502760 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 0.7176923122916591 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.45842948 # PT2 -0.24712631 0.00063969 # rPT2 -0.23623577 0.00061150 # # E+PT2 -193.70555578 0.00063969 # E+rPT2 -193.69466525 0.00061150 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 1.272044267394022E-002 E = -193.458429478073 Variance = 1.44176652199540 PT norm = 0.214709725873219 PT2 = -0.247126305613393 rPT2 = -0.236235773524359 E+PT2 = -193.705555783686 +/- 6.396853006567326E-004 E+rPT2 = -193.694665251597 +/- 6.114952086453062E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -763.396475666555 Vee = 219.730554047208 Vecp = 0.000000000000000E+000 T = 193.317476265110 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2834 -193.72045574 -0.3379 -193.72170577 -0.3929 -193.72899688 -0.4491 -193.73195903 -0.5026 -193.73364952 -0.5498 -193.73555011 -0.5892 -193.73701487 =========== =================== * Number of unique beta determinants 19039 * Number of unique alpha determinants 19050 .. >>>>> [ RES MEM : 18.838943 GB ] [ VIRT MEM : 24.615845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2751.501823 s ] [ CPU TIME: 189549.138864 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) 0.2941258959472179 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.4584301533 0.012720 0.900E-02 2 -193.4992481631 0.008360 0.319E-03 3 -193.4998510676 0.008198 0.732E-04 4 -193.4999213129 0.008278 0.273E-05 5 -193.4999279421 0.008315 0.330E-06 6 -193.4999285554 0.008320 0.240E-07 7 -193.4999286180 0.008322 0.226E-08 8 -193.4999286237 0.008322 0.201E-09 9 -193.4999286242 0.008322 0.183E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 19.038670 GB ] [ VIRT MEM : 24.832302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2774.821431 s ] [ CPU TIME: 191208.662597 s ] <<<<< .. .. >>>>> [ RES MEM : 18.965473 GB ] [ VIRT MEM : 24.721455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2774.834835 s ] [ CPU TIME: 191209.626416 s ] <<<<< .. * Energy of state 1 -193.4999286241959 * S^2 of state 1 0.8321916771700327E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.885540 GB ] [ VIRT MEM : 24.637463 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2778.544224 s ] [ CPU TIME: 191303.418772 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 18.885540 GB ] [ VIRT MEM : 24.637463 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2778.545002 s ] [ CPU TIME: 191303.475087 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * PT2 Energy denominator -193.4999286241959 .. >>>>> [ RES MEM : 18.892281 GB ] [ VIRT MEM : 24.645054 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2778.626957 s ] [ CPU TIME: 191309.360583 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 18.892281 GB ] [ VIRT MEM : 24.645054 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2778.627712 s ] [ CPU TIME: 191309.415499 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * Number of tasks 228199 * Number of fragmented tasks 18112 * Number of threads for PT2 72 * Memory (Gb) 3.220474022626877 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.7072859710 0.213E-02 1.2746761530 0.0366693986 469.3667 4 -193.7079657279 0.161E-02 1.2766141910 0.0368630167 491.3038 5 -193.7077686187 0.128E-02 1.2747419992 0.0368184723 596.2548 6 -193.7072560489 0.116E-02 1.2676138280 0.0368173751 667.8106 7 -193.7069894645 0.104E-02 1.2648241589 0.0368083151 735.3308 8 -193.7075466417 0.106E-02 1.2680095263 0.0369170694 822.3037 9 -193.7075213979 0.949E-03 1.2690794392 0.0368743081 874.9673 11 -193.7075862464 0.841E-03 1.2699709379 0.0368697027 880.2871 12 -193.7076907443 0.733E-03 1.2697213540 0.0369123456 970.3098 13 -193.7075672771 0.684E-03 1.2685951320 0.0368982278 988.7709 14 -193.7078941202 0.715E-03 1.2705035532 0.0369562010 1046.3568 15 -193.7074490638 0.804E-03 1.2670366528 0.0368943418 1090.9688 17 -193.7077025583 0.720E-03 1.2688121794 0.0369300130 1116.5227 18 -193.7076708945 0.679E-03 1.2684114465 0.0369323411 1155.6006 19 -193.7071871553 0.808E-03 1.2654267255 0.0368500418 1264.7227 20 -193.7071849198 0.759E-03 1.2657624594 0.0368414242 1305.3896 21 -193.7069987037 0.746E-03 1.2643206847 0.0368145180 1314.8721 23 -193.7067079911 0.722E-03 1.2616821691 0.0367953455 1382.1380 24 -193.7066416594 0.695E-03 1.2614728500 0.0367800874 1420.9783 25 -193.7065516935 0.672E-03 1.2606956456 0.0367696679 1430.2905 26 -193.7064921373 0.648E-03 1.2607307677 0.0367495036 1447.8566 27 -193.7064858221 0.624E-03 1.2609674334 0.0367376756 1598.7876 28 -193.7066197810 0.616E-03 1.2616963797 0.0367632089 1626.2396 29 -193.7066480826 0.558E-03 1.2621932252 0.0367545211 1651.2895 30 -193.7066829069 0.540E-03 1.2621633233 0.0367683525 1753.2676 32 -193.7067689851 0.509E-03 1.2632001773 0.0367702588 1845.9238 34 -193.7069254551 0.503E-03 1.2641214176 0.0367973053 1858.7706 35 -193.7068955968 0.490E-03 1.2637451786 0.0367974079 1875.8019 36 -193.7069602634 0.478E-03 1.2641138318 0.0368052169 1930.1716 37 -193.7069439209 0.465E-03 1.2638027082 0.0368088707 1955.6217 38 -193.7069957487 0.456E-03 1.2641700634 0.0368161603 1969.4542 39 -193.7069845803 0.444E-03 1.2639836664 0.0368193000 1989.3876 40 -193.7071193792 0.453E-03 1.2648867674 0.0368400233 2059.9158 41 -193.7072448908 0.438E-03 1.2660859198 0.0368486067 2109.9198 42 -193.7071564469 0.437E-03 1.2652084801 0.0368430690 2593.3527 58 -193.7070024479 0.323E-03 1.2643512091 0.0368194188 2639.6377 59 -193.7070223628 0.318E-03 1.2644797960 0.0368235573 2640.7049 61 -193.7069933557 0.309E-03 1.2643144487 0.0368180039 2682.7954 63 -193.7070041916 0.301E-03 1.2644076235 0.0368191012 2745.5047 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 20.532593 GB ] [ VIRT MEM : 25.733101 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5524.883338 s ] [ CPU TIME: 388360.571198 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 20.532593 GB ] [ VIRT MEM : 25.733101 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5524.884125 s ] [ CPU TIME: 388360.627355 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 0.7627043703229196 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.49992862 # PT2 -0.20711828 0.00029969 # rPT2 -0.19976209 0.00028905 # # E+PT2 -193.70704691 0.00029969 # E+rPT2 -193.69969072 0.00028905 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 8.321916771700327E-003 E = -193.499928624196 Variance = 1.26474991932434 PT norm = 0.191897768620307 PT2 = -0.207118282453209 rPT2 = -0.199762092613795 E+PT2 = -193.707046906649 +/- 2.996916568600736E-004 E+rPT2 = -193.699690716810 +/- 2.890475519793316E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -763.418816271207 Vee = 219.677120785111 Vecp = 0.000000000000000E+000 T = 193.351750985736 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2362 -193.72721460 -0.2834 -193.72365287 -0.3379 -193.72314334 -0.3929 -193.72756267 -0.4491 -193.72997153 -0.5026 -193.73157030 -0.5498 -193.73329150 =========== =================== * Number of unique beta determinants 37601 * Number of unique alpha determinants 37553 .. >>>>> [ RES MEM : 20.553139 GB ] [ VIRT MEM : 25.745804 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5537.304581 s ] [ CPU TIME: 389241.895618 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) 0.5861166492104530 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.4999286950 0.008322 0.595E-02 2 -193.5299255648 0.005668 0.245E-03 3 -193.5305149055 0.005731 0.521E-04 4 -193.5305761580 0.005887 0.634E-05 5 -193.5305893481 0.005993 0.125E-05 6 -193.5305917012 0.006046 0.110E-06 7 -193.5305920112 0.006062 0.107E-07 8 -193.5305920404 0.006064 0.987E-09 9 -193.5305920432 0.006064 0.872E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 20.796627 GB ] [ VIRT MEM : 26.062202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5641.532265 s ] [ CPU TIME: 396680.390300 s ] <<<<< .. .. >>>>> [ RES MEM : 20.503735 GB ] [ VIRT MEM : 25.694515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5641.567583 s ] [ CPU TIME: 396682.927310 s ] <<<<< .. * Energy of state 1 -193.5305920431693 * S^2 of state 1 0.6063920222345456E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 20.445942 GB ] [ VIRT MEM : 25.632969 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5648.479992 s ] [ CPU TIME: 396827.925350 s ] <<<<< .. * Number of generators 327679 .. >>>>> [ RES MEM : 20.445942 GB ] [ VIRT MEM : 25.632969 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5648.481171 s ] [ CPU TIME: 396828.010351 s ] <<<<< .. * Number of selectors 327679 * Number of comb teeth 100 * pt2_n_tasks_max 33 * PT2 Energy denominator -193.5305920431693 .. >>>>> [ RES MEM : 20.542404 GB ] [ VIRT MEM : 25.732101 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5648.654603 s ] [ CPU TIME: 396840.465149 s ] <<<<< .. * Number of generators 327679 .. >>>>> [ RES MEM : 20.542404 GB ] [ VIRT MEM : 25.732101 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5648.655744 s ] [ CPU TIME: 396840.547094 s ] <<<<< .. * Number of selectors 327679 * Number of comb teeth 100 * pt2_n_tasks_max 33 * Number of tasks 438187 * Number of fragmented tasks 21845 * Number of threads for PT2 72 * Memory (Gb) 6.411534824706614 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.7093635561 0.140E-02 1.1347875719 0.0306284132 808.8254 4 -193.7086287061 0.124E-02 1.1254751055 0.0306440112 948.7926 5 -193.7082185923 0.108E-02 1.1240794915 0.0305217921 1021.6457 6 -193.7077351946 0.101E-02 1.1193068913 0.0304859744 1054.9384 7 -193.7064095566 0.155E-02 1.1089300194 0.0302956440 1195.2964 8 -193.7067557975 0.138E-02 1.1097698360 0.0303854389 1208.4529 9 -193.7074098571 0.135E-02 1.1138688700 0.0305006824 1378.4745 10 -193.7076971981 0.124E-02 1.1143976406 0.0305851228 1380.3154 11 -193.7074965793 0.114E-02 1.1135046892 0.0305371034 1441.5614 12 -193.7073860964 0.997E-03 1.1120590694 0.0305460253 1458.7114 13 -193.7073569608 0.915E-03 1.1114212446 0.0305467007 1561.9004 14 -193.7073943863 0.847E-03 1.1109636665 0.0305711000 1669.7904 15 -193.7073133180 0.792E-03 1.1104123451 0.0305665034 1794.4545 18 -193.7074027808 0.697E-03 1.1115852533 0.0305533849 1893.1094 19 -193.7072095205 0.687E-03 1.1100376963 0.0305305057 1991.6444 20 -193.7071990444 0.652E-03 1.1106061223 0.0305073754 2081.9070 22 -193.7074360051 0.614E-03 1.1129745708 0.0305228709 2176.5125 24 -193.7069986379 0.640E-03 1.1095161024 0.0304673794 2257.5551 25 -193.7069928359 0.613E-03 1.1094840253 0.0304625551 2294.6677 27 -193.7069660818 0.588E-03 1.1094503580 0.0304557119 2537.8483 28 -193.7069899555 0.553E-03 1.1089979683 0.0304788445 2571.0784 29 -193.7070997451 0.545E-03 1.1095810497 0.0305014048 2717.6065 32 -193.7070573894 0.521E-03 1.1096044113 0.0304860138 2809.1356 33 -193.7071643701 0.457E-03 1.1102001654 0.0305054829 2825.8894 34 -193.7070908434 0.450E-03 1.1096693797 0.0304949991 3517.9454 45 -193.7072129666 0.386E-03 1.1102444487 0.0305190408 3750.0814 49 -193.7071966048 0.372E-03 1.1103829725 0.0305137839 3771.6364 50 -193.7073291518 0.383E-03 1.1108212639 0.0305475535 3780.7254 51 -193.7073059240 0.376E-03 1.1106896552 0.0305435984 3837.3166 52 -193.7072677053 0.371E-03 1.1103068741 0.0305405416 3856.2334 53 -193.7072515394 0.364E-03 1.1102702476 0.0305355074 3888.6104 54 -193.7071617491 0.369E-03 1.1095724706 0.0305241897 3950.1996 55 -193.7071489105 0.353E-03 1.1096508640 0.0305182851 3966.3070 56 -193.7071899314 0.349E-03 1.1101182575 0.0305200277 3976.4435 57 -193.7071241995 0.349E-03 1.1095765156 0.0305110760 3978.1962 58 -193.7071162531 0.343E-03 1.1094048125 0.0305138343 4030.5593 59 -193.7071144063 0.338E-03 1.1093555009 0.0305144494 4159.7913 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 24.728565 GB ] [ VIRT MEM : 29.196243 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9809.799248 s ] [ CPU TIME: 695425.047445 s ] <<<<< .. * Number of generators 327679 .. >>>>> [ RES MEM : 24.728817 GB ] [ VIRT MEM : 29.196243 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9809.800405 s ] [ CPU TIME: 695425.130976 s ] <<<<< .. * Number of selectors 327679 * 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 0.7970724948746984 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.53059204 # PT2 -0.17649591 0.00032736 # rPT2 -0.17127084 0.00031767 # # E+PT2 -193.70708795 0.00032736 # E+rPT2 -193.70186288 0.00031767 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 6.063920222345456E-003 E = -193.530592043169 Variance = 1.10928401513012 PT norm = 0.174664394631411 PT2 = -0.176495907353074 rPT2 = -0.171270836489458 E+PT2 = -193.707087950522 +/- 3.273573787859018E-004 E+rPT2 = -193.701862879659 +/- 3.176661313936198E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -763.433195805928 Vee = 219.631054607345 Vecp = 0.000000000000000E+000 T = 193.381533279249 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1998 -193.71492051 -0.2362 -193.72141657 -0.2834 -193.72167020 -0.3379 -193.72199410 -0.3929 -193.72551156 -0.4491 -193.72774749 -0.5026 -193.72934653 =========== =================== * Number of unique beta determinants 74057 * Number of unique alpha determinants 74081 .. >>>>> [ RES MEM : 24.600323 GB ] [ VIRT MEM : 29.059513 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9861.000494 s ] [ CPU TIME: 699082.333949 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) 1.167593337595463 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.5305921379 0.006064 0.379E-02 2 -193.5508397511 0.004812 0.193E-03 3 -193.5513725823 0.004976 0.247E-04 4 -193.5514395721 0.005177 0.827E-05 5 -193.5514563196 0.005298 0.176E-05 6 -193.5514601766 0.005338 0.280E-06 7 -193.5514609610 0.005356 0.265E-07 8 -193.5514610486 0.005352 0.287E-08 9 -193.5514610571 0.005350 0.264E-09 10 -193.5514610580 0.005349 0.288E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 25.181633 GB ] [ VIRT MEM : 29.763130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10356.352416 s ] [ CPU TIME: 734339.555044 s ] <<<<< .. .. >>>>> [ RES MEM : 24.566437 GB ] [ VIRT MEM : 29.029232 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10356.464967 s ] [ CPU TIME: 734347.106899 s ] <<<<< .. * Energy of state 1 -193.5514610580460 * S^2 of state 1 0.5348786066280488E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 24.451099 GB ] [ VIRT MEM : 28.909092 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10369.810956 s ] [ CPU TIME: 734582.244997 s ] <<<<< .. * Number of generators 655360 .. >>>>> [ RES MEM : 24.451099 GB ] [ VIRT MEM : 28.909092 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10369.812816 s ] [ CPU TIME: 734582.373891 s ] <<<<< .. * Number of selectors 655360 * Number of comb teeth 100 * pt2_n_tasks_max 66 * PT2 Energy denominator -193.5514610580460 .. >>>>> [ RES MEM : 24.665855 GB ] [ VIRT MEM : 29.126396 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10370.193368 s ] [ CPU TIME: 734609.550384 s ] <<<<< .. * Number of generators 655360 .. >>>>> [ RES MEM : 24.665855 GB ] [ VIRT MEM : 29.126396 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10370.195206 s ] [ CPU TIME: 734609.682941 s ] <<<<< .. * Number of selectors 655360 * Number of comb teeth 100 * pt2_n_tasks_max 66 * Number of tasks 878576 * Number of fragmented tasks 24754 * Number of threads for PT2 72 * Memory (Gb) 12.79369328618050 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.7097313425 0.280E-02 1.0084128906 0.0270044308 1298.2115 4 -193.7099136101 0.189E-02 1.0104572741 0.0270145311 1303.2767 5 -193.7100571003 0.157E-02 1.0132354923 0.0269939634 1874.3069 7 -193.7094140657 0.122E-02 1.0087934489 0.0268810956 1955.2255 8 -193.7097056891 0.110E-02 1.0134244395 0.0268698285 2147.0295 9 -193.7092215949 0.109E-02 1.0093804401 0.0268098019 2360.9872 11 -193.7092559410 0.898E-03 1.0106536242 0.0267922683 2369.0005 12 -193.7087286622 0.970E-03 1.0076312937 0.0266905252 2527.0315 13 -193.7082943145 0.995E-03 1.0045560853 0.0266236823 2850.7855 14 -193.7082244368 0.922E-03 1.0035792279 0.0266296891 2949.0506 17 -193.7084699911 0.781E-03 1.0048873907 0.0266839795 3067.3376 18 -193.7081795676 0.792E-03 1.0029244392 0.0266382440 3246.5735 19 -193.7080045093 0.769E-03 1.0025284700 0.0265901500 3332.7715 20 -193.7077709310 0.777E-03 1.0005284903 0.0265651223 3620.9765 24 -193.7076177738 0.689E-03 0.9990646784 0.0265531104 3909.9155 25 -193.7076506215 0.662E-03 0.9997144259 0.0265494214 3913.7535 27 -193.7076620219 0.648E-03 0.9997287034 0.0265493884 4113.5195 28 -193.7074984657 0.646E-03 0.9984014305 0.0265299680 5118.6465 36 -193.7079313914 0.566E-03 1.0015802511 0.0265930551 5129.6695 37 -193.7077718881 0.573E-03 1.0006099977 0.0265625351 5212.4745 38 -193.7078171751 0.560E-03 1.0009557449 0.0265681516 5286.0286 39 -193.7078529905 0.539E-03 1.0012874403 0.0265690373 5319.5544 40 -193.7077461308 0.536E-03 1.0007808385 0.0265475232 5475.0188 41 -193.7078048226 0.526E-03 1.0013282483 0.0265546150 5797.0045 42 -193.7078089352 0.513E-03 1.0011459113 0.0265590187 5810.5145 44 -193.7076848010 0.523E-03 1.0002658632 0.0265396249 5858.5747 45 -193.7076760085 0.511E-03 1.0000302752 0.0265417806 6018.6036 47 -193.7076065944 0.496E-03 0.9993110599 0.0265376891 6786.2667 58 -193.7076015111 0.420E-03 0.9982690321 0.0265590208 6803.1511 59 -193.7075775680 0.414E-03 0.9982055893 0.0265536331 6859.0835 60 -193.7075865184 0.407E-03 0.9982581353 0.0265536619 6885.6065 62 -193.7075914022 0.397E-03 0.9981159407 0.0265581871 6998.2276 63 -193.7076358483 0.389E-03 0.9987350159 0.0265525454 7256.3466 68 -193.7077021822 0.382E-03 0.9995222584 0.0265570840 7337.9325 69 -193.7076603613 0.379E-03 0.9993543752 0.0265479647 7347.5795 70 -193.7076322958 0.374E-03 0.9990439394 0.0265456151 7619.6705 71 -193.7077052886 0.365E-03 0.9995995253 0.0265552507 7784.2086 74 -193.7078283200 0.367E-03 1.0004313737 0.0265734740 7889.0716 77 -193.7079678257 0.366E-03 1.0013550260 0.0265959518 8090.2915 78 -193.7079394559 0.362E-03 1.0012102406 0.0265900859 8156.7025 80 -193.7080203078 0.359E-03 1.0017304548 0.0266034755 8236.2606 81 -193.7079086323 0.372E-03 1.0008144214 0.0265897496 8312.1805 84 -193.7078878680 0.361E-03 1.0006118937 0.0265876263 8534.2485 86 -193.7078873125 0.352E-03 1.0005789223 0.0265875732 8611.5227 89 -193.7077750890 0.353E-03 0.9996418876 0.0265747370 8675.0655 90 -193.7077437162 0.351E-03 0.9994486302 0.0265693388 8968.5625 94 -193.7077464097 0.343E-03 0.9992956627 0.0265736807 9059.2945 96 -193.7077619301 0.334E-03 0.9992630916 0.0265803511 9077.2446 97 -193.7077649439 0.331E-03 0.9991579924 0.0265828103 9093.0775 98 -193.7077801235 0.328E-03 0.9992341946 0.0265858073 9115.9415 100 -193.7078201817 0.328E-03 0.9993799977 0.0265941714 9164.6685 101 -193.7078176467 0.325E-03 0.9993052058 0.0265955499 9240.6116 102 -193.7078120647 0.321E-03 0.9993642562 0.0265923285 9284.4005 103 -193.7077943472 0.319E-03 0.9992847472 0.0265888004 9406.3316 104 -193.7078561220 0.311E-03 0.9995333540 0.0266029879 9476.6257 105 -193.7078845667 0.309E-03 0.9997200095 0.0266077731 9610.4182 108 -193.7079904782 0.308E-03 1.0006241163 0.0266210783 9626.8245 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 26.116852 GB ] [ VIRT MEM : 30.106174 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19999.763360 s ] [ CPU TIME: 1425542.514090 s ] <<<<< .. * Number of generators 655360 .. >>>>> [ RES MEM : 26.116852 GB ] [ VIRT MEM : 30.106174 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19999.765779 s ] [ CPU TIME: 1425542.684826 s ] <<<<< .. * Number of selectors 655360 * Number of comb teeth 100 * pt2_n_tasks_max 66 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8197888572165002 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.55146106 # PT2 -0.15653015 0.00030561 # rPT2 -0.15247114 0.00029769 # # E+PT2 -193.70799120 0.00030561 # E+rPT2 -193.70393220 0.00029769 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 5.348786066280488E-003 E = -193.551461058046 Variance = 1.00060369584768 PT norm = 0.163160898251033 PT2 = -0.156530145234058 rPT2 = -0.152471138076629 E+PT2 = -193.707991203280 +/- 3.056125076036282E-004 E+rPT2 = -193.703932196123 +/- 2.976876228863229E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -763.442648570488 Vee = 219.595603006233 Vecp = 0.000000000000000E+000 T = 193.405568630044 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1713 -193.72071497 -0.1998 -193.71728894 -0.2362 -193.72059671 -0.2834 -193.72109070 -0.3379 -193.72151364 -0.3929 -193.72439494 -0.4491 -193.72639470 =========== =================== * Number of unique beta determinants 146669 * Number of unique alpha determinants 146402 .. >>>>> [ RES MEM : 26.177784 GB ] [ VIRT MEM : 30.230682 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20170.940078 s ] [ CPU TIME: 1437446.988546 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) 2.329048655927181 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.5514610747 0.005349 0.259E-02 2 -193.5649145972 0.005304 0.218E-03 3 -193.5653862440 0.005644 0.420E-04 4 -193.5654851664 0.006022 0.173E-04 5 -193.5655175470 0.006282 0.180E-05 6 -193.5655231046 0.006408 0.349E-06 7 -193.5655241816 0.006438 0.729E-07 8 -193.5655243785 0.006432 0.840E-08 9 -193.5655244042 0.006430 0.873E-09 10 -193.5655244071 0.006429 0.111E-09 11 -193.5655244074 0.006429 0.122E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 27.187519 GB ] [ VIRT MEM : 31.401497 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22009.646122 s ] [ CPU TIME: 1564897.230751 s ] <<<<< .. .. >>>>> [ RES MEM : 25.898533 GB ] [ VIRT MEM : 29.935177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22009.795061 s ] [ CPU TIME: 1564903.283159 s ] <<<<< .. * Energy of state 1 -193.5655244074364 * S^2 of state 1 0.6428579963759977E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.665943 GB ] [ VIRT MEM : 29.697849 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22035.932300 s ] [ CPU TIME: 1565329.915193 s ] <<<<< .. * Number of generators 1310714 .. >>>>> [ RES MEM : 25.665943 GB ] [ VIRT MEM : 29.697849 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22035.935591 s ] [ CPU TIME: 1565330.151821 s ] <<<<< .. * Number of selectors 1310714 * Number of comb teeth 100 * pt2_n_tasks_max 132 * PT2 Energy denominator -193.5655244074364 .. >>>>> [ RES MEM : 26.017010 GB ] [ VIRT MEM : 30.050400 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22036.831712 s ] [ CPU TIME: 1565384.996137 s ] <<<<< .. * Number of generators 1310714 .. >>>>> [ RES MEM : 26.017010 GB ] [ VIRT MEM : 30.050400 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22036.834970 s ] [ CPU TIME: 1565385.230666 s ] <<<<< .. * Number of selectors 1310714 * Number of comb teeth 100 * pt2_n_tasks_max 132 * Number of tasks 1688332 * Number of fragmented tasks 27138 * Number of threads for PT2 72 * Memory (Gb) 25.55800999246538 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.7086441418 0.842E-03 0.9255711023 0.0240164244 2368.0289 4 -193.7082905116 0.685E-03 0.9232015475 0.0239771261 2534.0054 5 -193.7085496754 0.742E-03 0.9265531906 0.0239777014 2789.8720 6 -193.7083549745 0.614E-03 0.9283053478 0.0238884848 3098.7031 7 -193.7090638496 0.901E-03 0.9330861130 0.0239971411 3942.7303 8 -193.7090230332 0.771E-03 0.9338820274 0.0239654629 4273.2644 12 -193.7099089525 0.667E-03 0.9371632784 0.0241538223 4714.6900 14 -193.7098539409 0.744E-03 0.9368056007 0.0241521269 4878.7241 15 -193.7095985781 0.739E-03 0.9345826792 0.0241243797 5323.0563 18 -193.7098861288 0.721E-03 0.9355683946 0.0241929069 5703.0750 19 -193.7097587844 0.694E-03 0.9349961748 0.0241629973 5712.6310 20 -193.7097050343 0.701E-03 0.9343309281 0.0241600786 5765.8031 21 -193.7099009724 0.695E-03 0.9361273397 0.0241768651 6008.9730 22 -193.7100083252 0.671E-03 0.9370217847 0.0241853044 6055.3281 23 -193.7096709110 0.711E-03 0.9356481188 0.0241138580 6220.1410 24 -193.7098149423 0.696E-03 0.9370418794 0.0241276082 6635.1367 26 -193.7098428729 0.647E-03 0.9375067791 0.0241263030 6659.5353 27 -193.7098158819 0.623E-03 0.9370778220 0.0241235964 6848.2572 28 -193.7096523288 0.623E-03 0.9358466173 0.0240997293 7958.0981 30 -193.7096377177 0.638E-03 0.9357970860 0.0240953375 7989.4321 32 -193.7096681418 0.598E-03 0.9360771257 0.0240967476 8030.4481 33 -193.7097069182 0.581E-03 0.9368627317 0.0240933154 8223.1881 34 -193.7095960977 0.574E-03 0.9363161474 0.0240718366 8226.1730 35 -193.7097367276 0.533E-03 0.9366430429 0.0241058831 8309.2161 36 -193.7097249869 0.518E-03 0.9366619418 0.0241032946 8757.7565 39 -193.7097925419 0.492E-03 0.9365991420 0.0241249756 8766.9811 40 -193.7097536247 0.461E-03 0.9363236587 0.0241176821 9200.0411 41 -193.7097669357 0.450E-03 0.9364257407 0.0241206187 9851.6210 45 -193.7094766431 0.419E-03 0.9341092311 0.0240841353 9997.6051 47 -193.7092733970 0.426E-03 0.9326268975 0.0240533410 11029.1070 55 -193.7092586692 0.374E-03 0.9320931924 0.0240605139 11263.5111 57 -193.7092479599 0.371E-03 0.9321894837 0.0240548703 11329.7683 58 -193.7091709822 0.369E-03 0.9315880398 0.0240471690 11794.0451 62 -193.7091742861 0.352E-03 0.9315178985 0.0240518435 11967.6615 63 -193.7092312760 0.351E-03 0.9315820933 0.0240690793 12409.2361 69 -193.7092295434 0.349E-03 0.9312288484 0.0240737688 12505.2671 71 -193.7091370464 0.349E-03 0.9303658222 0.0240634099 12990.1512 74 -193.7092782078 0.342E-03 0.9310263792 0.0240935680 13078.8150 75 -193.7092299244 0.341E-03 0.9306401431 0.0240878187 13100.1103 77 -193.7092728067 0.343E-03 0.9310865087 0.0240896866 13288.3789 78 -193.7092608751 0.339E-03 0.9310214140 0.0240867677 13399.4390 79 -193.7092757059 0.335E-03 0.9311781412 0.0240869044 13647.8100 80 -193.7092858388 0.331E-03 0.9311566132 0.0240894000 13740.7202 82 -193.7092864555 0.319E-03 0.9310033209 0.0240934970 13778.7524 83 -193.7092498096 0.318E-03 0.9307164605 0.0240886777 13831.4948 84 -193.7092468612 0.314E-03 0.9307421051 0.0240877312 13970.2761 85 -193.7092319563 0.311E-03 0.9306107847 0.0240857483 13987.7601 86 -193.7091975499 0.309E-03 0.9302593476 0.0240838330 14424.8351 87 -193.7092570215 0.311E-03 0.9306039054 0.0240937309 14461.6906 90 -193.7092481404 0.301E-03 0.9306338587 0.0240915870 14479.9755 91 -193.7092801508 0.292E-03 0.9309359148 0.0240947717 14745.2141 92 -193.7093254188 0.292E-03 0.9312202382 0.0241016652 14785.0801 93 -193.7093163581 0.289E-03 0.9311018255 0.0241016998 14866.7421 95 -193.7093542404 0.286E-03 0.9314028032 0.0241070049 15022.0766 96 -193.7093376046 0.284E-03 0.9313278926 0.0241033455 15073.7093 97 -193.7093451962 0.281E-03 0.9313421199 0.0241055803 15246.3382 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 27.622200 GB ] [ VIRT MEM : 31.248005 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37357.913844 s ] [ CPU TIME: 2664242.590393 s ] <<<<< .. * Number of generators 1310714 .. >>>>> [ RES MEM : 27.622200 GB ] [ VIRT MEM : 31.248005 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37357.917111 s ] [ CPU TIME: 2664242.822156 s ] <<<<< .. * Number of selectors 1310714 * 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 0.8344771826657953 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.56552441 # PT2 -0.14375134 0.00028659 # rPT2 -0.14036831 0.00027984 # # E+PT2 -193.70927575 0.00028659 # E+rPT2 -193.70589271 0.00027984 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 6.428579963759977E-003 E = -193.565524407436 Variance = 0.930577008807010 PT norm = 0.155245449399272 PT2 = -0.143751342736966 rPT2 = -0.140368305219502 E+PT2 = -193.709275750173 +/- 2.865884556212285E-004 E+rPT2 = -193.705892712656 +/- 2.798438960297904E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -763.445723869372 Vee = 219.568039410217 Vecp = 0.000000000000000E+000 T = 193.422144175554 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1525 -193.72863073 -0.1713 -193.72379777 -0.1998 -193.71974990 -0.2362 -193.72128148 -0.2834 -193.72144329 -0.3379 -193.72169376 -0.3929 -193.72405954 =========== =================== * Number of unique beta determinants 281731 * Number of unique alpha determinants 280480 .. >>>>> [ RES MEM : 27.855385 GB ] [ VIRT MEM : 31.726898 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37841.158026 s ] [ CPU TIME: 2696817.224670 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) 4.611229822039604 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.5655244177 0.006429 0.187E-02 2 -193.5749055504 0.007093 0.210E-03 3 -193.5752335837 0.007467 0.442E-04 4 -193.5753302349 0.007897 0.136E-04 5 -193.5753655586 0.008245 0.203E-05 6 -193.5753720411 0.008442 0.422E-06 7 -193.5753737142 0.008518 0.103E-06 8 -193.5753740059 0.008517 0.139E-07 9 -193.5753740464 0.008518 0.168E-08 10 -193.5753740517 0.008516 0.208E-09 11 -193.5753740525 0.008516 0.285E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 31.008263 GB ] [ VIRT MEM : 35.213757 GB ] <<<<< .. .. >>>>> [ WALL TIME: 43157.608839 s ] [ CPU TIME: 3054761.968165 s ] <<<<< .. .. >>>>> [ RES MEM : 28.430367 GB ] [ VIRT MEM : 32.282593 GB ] <<<<< .. .. >>>>> [ WALL TIME: 43157.925293 s ] [ CPU TIME: 3054768.184885 s ] <<<<< .. * Energy of state 1 -193.5753740524566 * S^2 of state 1 0.8515629183348101E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 27.366833 GB ] [ VIRT MEM : 31.006386 GB ] <<<<< .. .. >>>>> [ WALL TIME: 43208.983208 s ] [ CPU TIME: 3055545.418388 s ] <<<<< .. * Number of generators 2621404 .. >>>>> [ RES MEM : 27.366833 GB ] [ VIRT MEM : 31.006386 GB ] <<<<< .. .. >>>>> [ WALL TIME: 43208.989342 s ] [ CPU TIME: 3055545.859173 s ] <<<<< .. * Number of selectors 2621404 * Number of comb teeth 100 * pt2_n_tasks_max 263 * PT2 Energy denominator -193.5753740524566 .. >>>>> [ RES MEM : 28.137043 GB ] [ VIRT MEM : 31.778378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 43211.103794 s ] [ CPU TIME: 3055643.987317 s ] <<<<< .. * Number of generators 2621404 .. >>>>> [ RES MEM : 28.137043 GB ] [ VIRT MEM : 31.778378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 43211.109651 s ] [ CPU TIME: 3055644.143888 s ] <<<<< .. * Number of selectors 2621404 * Number of comb teeth 100 * pt2_n_tasks_max 263 * Number of tasks 3274208 * Number of fragmented tasks 29079 * Number of threads for PT2 72 * Memory (Gb) 51.08660614147782 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.7115068489 0.340E-02 0.8965476943 0.0223879005 4278.5432 4 -193.7110652984 0.233E-02 0.8929581354 0.0223841226 5591.7274 7 -193.7113754292 0.134E-02 0.8929763756 0.0224599334 6071.9093 8 -193.7114087440 0.118E-02 0.8952232210 0.0224091155 6756.5642 9 -193.7116562948 0.107E-02 0.8955877006 0.0224779973 9390.4436 18 -193.7111887033 0.807E-03 0.8914782435 0.0224162834 9411.4353 19 -193.7109282517 0.790E-03 0.8897048682 0.0223804250 9760.4443 20 -193.7106537441 0.799E-03 0.8883482834 0.0223243202 10283.4544 22 -193.7103932489 0.759E-03 0.8872748800 0.0222677316 10467.4862 23 -193.7102294172 0.775E-03 0.8858480490 0.0222541914 10735.0240 24 -193.7102559227 0.742E-03 0.8857699205 0.0222590986 10871.4773 25 -193.7101272633 0.723E-03 0.8857168187 0.0222210239 11022.2802 26 -193.7102254236 0.702E-03 0.8867847628 0.0222261785 11235.8104 27 -193.7101143985 0.684E-03 0.8861417228 0.0222086027 11926.7305 28 -193.7104425840 0.738E-03 0.8881314055 0.0222655150 12242.4012 29 -193.7106494701 0.732E-03 0.8897313710 0.0222916061 12350.9433 30 -193.7106482993 0.707E-03 0.8891300361 0.0223064896 12896.9333 31 -193.7107758616 0.696E-03 0.8903158682 0.0223200774 12916.4745 32 -193.7109035029 0.686E-03 0.8913908413 0.0223373485 13572.9552 33 -193.7107928452 0.674E-03 0.8907393506 0.0223145917 13646.0609 34 -193.7107589975 0.643E-03 0.8905290329 0.0223109731 14483.4004 36 -193.7109245774 0.630E-03 0.8908225929 0.0223527937 14675.5891 37 -193.7111409435 0.650E-03 0.8921844406 0.0223896474 14810.2262 39 -193.7110992438 0.621E-03 0.8917232672 0.0223858113 15236.8623 40 -193.7110858070 0.605E-03 0.8917908733 0.0223809498 15440.8683 41 -193.7110404032 0.592E-03 0.8911601912 0.0223819426 15873.3263 42 -193.7109362509 0.587E-03 0.8905655011 0.0223631715 17167.6233 47 -193.7110640068 0.528E-03 0.8923968564 0.0223654643 17299.0303 48 -193.7111236363 0.521E-03 0.8926560086 0.0223801012 17452.6016 49 -193.7111475267 0.510E-03 0.8930941604 0.0223792702 17639.1093 50 -193.7111422093 0.500E-03 0.8931631727 0.0223786576 18269.3733 52 -193.7110598146 0.472E-03 0.8927919171 0.0223607192 18277.0504 53 -193.7109879463 0.468E-03 0.8923539528 0.0223482903 18369.2876 54 -193.7110423224 0.463E-03 0.8927050402 0.0223566592 18740.7111 55 -193.7110739170 0.455E-03 0.8931104595 0.0223570122 19172.6506 57 -193.7109988508 0.461E-03 0.8926961794 0.0223434328 19686.7484 60 -193.7110317845 0.441E-03 0.8925818754 0.0223559767 19747.6173 61 -193.7109015799 0.453E-03 0.8917432624 0.0223353289 19819.3192 62 -193.7109035948 0.445E-03 0.8920486917 0.0223286260 20174.2914 63 -193.7109627378 0.442E-03 0.8926090913 0.0223348800 20197.0193 64 -193.7109680760 0.415E-03 0.8927496143 0.0223348763 21663.2298 73 -193.7110183358 0.365E-03 0.8925270810 0.0223505468 21849.5612 74 -193.7110011263 0.361E-03 0.8925883628 0.0223444595 21856.2352 75 -193.7110407404 0.358E-03 0.8928035815 0.0223516885 21870.1642 76 -193.7110397682 0.353E-03 0.8928900488 0.0223495089 22140.6482 77 -193.7109806935 0.354E-03 0.8924830908 0.0223407613 22600.4263 78 -193.7109757204 0.349E-03 0.8924492480 0.0223403769 22899.6341 79 -193.7109533237 0.345E-03 0.8924093835 0.0223346738 23951.9918 86 -193.7109641877 0.328E-03 0.8923329075 0.0223414020 24009.6373 87 -193.7110178108 0.329E-03 0.8926304060 0.0223511982 24444.7254 88 -193.7110068221 0.325E-03 0.8926747261 0.0223479805 24975.8014 90 -193.7110948349 0.323E-03 0.8929724114 0.0223686865 25053.6504 91 -193.7111158490 0.321E-03 0.8932303521 0.0223699751 25347.9523 94 -193.7110602091 0.314E-03 0.8926551263 0.0223662387 26096.2003 101 -193.7109934264 0.294E-03 0.8919804359 0.0223593203 26173.2878 103 -193.7109600492 0.290E-03 0.8916759828 0.0223570847 26558.3993 104 -193.7109210630 0.289E-03 0.8915165014 0.0223487862 26931.0761 105 -193.7109057476 0.287E-03 0.8913373233 0.0223479292 27001.5223 106 -193.7108865960 0.285E-03 0.8912375401 0.0223438849 27438.6143 108 -193.7109090120 0.282E-03 0.8912779352 0.0223486892 27868.1514 112 -193.7109105150 0.274E-03 0.8913561465 0.0223468806 28503.6573 117 -193.7108312164 0.267E-03 0.8909123232 0.0223334102 29234.1394 118 -193.7108209112 0.265E-03 0.8908281887 0.0223320062 29247.1336 121 -193.7107529965 0.261E-03 0.8904782661 0.0223192437 29408.4079 123 -193.7106755034 0.265E-03 0.8900462625 0.0223055361 29592.0080 125 -193.7106384363 0.264E-03 0.8897429343 0.0223003863 29655.4968 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 35.854828 GB ] [ VIRT MEM : 39.407784 GB ] <<<<< .. .. >>>>> [ WALL TIME: 72877.894258 s ] [ CPU TIME: 5183359.788429 s ] <<<<< .. * Number of generators 2621404 .. >>>>> [ RES MEM : 35.854828 GB ] [ VIRT MEM : 39.407784 GB ] <<<<< .. .. >>>>> [ WALL TIME: 72877.900847 s ] [ CPU TIME: 5183360.261211 s ] <<<<< .. * Number of selectors 2621404 * 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 0.8443047291384095 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.57537405 # PT2 -0.13526438 0.00026412 # rPT2 -0.13231374 0.00025836 # # E+PT2 -193.71063844 0.00026412 # E+rPT2 -193.70768779 0.00025836 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 8.515629183348101E-003 E = -193.575374052457 Variance = 0.889742934324410 PT norm = 0.149333138779825 PT2 = -0.135264383872800 rPT2 = -0.132313736432552 E+PT2 = -193.710638436329 +/- 2.641232025706465E-004 E+rPT2 = -193.707687788889 +/- 2.583616382233891E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -763.450438622711 Vee = 219.547032690227 Vecp = 0.000000000000000E+000 T = 193.438016003862 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1404 -193.73717580 -0.1525 -193.73196802 -0.1713 -193.72667665 -0.1998 -193.72211518 -0.2362 -193.72248464 -0.2834 -193.72224089 -0.3379 -193.72225291 =========== =================== * Number of unique beta determinants 509794 * Number of unique alpha determinants 515480 .. >>>>> [ RES MEM : 36.469040 GB ] [ VIRT MEM : 40.790939 GB ] <<<<< .. .. >>>>> [ WALL TIME: 74166.018089 s ] [ CPU TIME: 5268987.149442 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) 9.029108617454767 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.5753740552 0.008516 0.152E-02 2 -193.5827749103 0.009296 0.159E-03 3 -193.5829851102 0.009428 0.253E-04 4 -193.5830398853 0.009572 0.429E-05 5 -193.5830539458 0.009712 0.960E-06 6 -193.5830568263 0.009809 0.179E-06 7 -193.5830574475 0.009864 0.403E-07 8 -193.5830575613 0.009901 0.874E-08 9 -193.5830575888 0.009929 0.147E-08 10 -193.5830575944 0.009939 0.208E-09 11 -193.5830575952 0.009942 0.309E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 41.926342 GB ] [ VIRT MEM : 46.957138 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88458.996133 s ] [ CPU TIME: 6218848.210172 s ] <<<<< .. .. >>>>> [ RES MEM : 36.613991 GB ] [ VIRT MEM : 40.939545 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88459.597082 s ] [ CPU TIME: 6218854.807913 s ] <<<<< .. * Energy of state 1 -193.5830575951782 * S^2 of state 1 0.9941986912629614E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 35.638531 GB ] [ VIRT MEM : 39.438747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88562.729536 s ] [ CPU TIME: 6220341.815992 s ] <<<<< .. * Number of generators 5242643 .. >>>>> [ RES MEM : 35.638531 GB ] [ VIRT MEM : 39.438747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88562.741293 s ] [ CPU TIME: 6220342.637212 s ] <<<<< .. * Number of selectors 5242643 * Number of comb teeth 100 * pt2_n_tasks_max 525 * PT2 Energy denominator -193.5830575951782 .. >>>>> [ RES MEM : 37.179905 GB ] [ VIRT MEM : 40.980259 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88567.110784 s ] [ CPU TIME: 6220511.587774 s ] <<<<< .. * Number of generators 5242643 .. >>>>> [ RES MEM : 37.179905 GB ] [ VIRT MEM : 40.980259 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88567.121984 s ] [ CPU TIME: 6220511.598888 s ] <<<<< .. * Number of selectors 5242643 * Number of comb teeth 100 * pt2_n_tasks_max 525 * Number of tasks 6322826 * Number of fragmented tasks 30455 * Number of threads for PT2 72 * Memory (Gb) 102.1437946208194 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.7139246823 0.317E-03 0.8705488470 0.0213840756 6103.2399 4 -193.7130288984 0.100E-02 0.8671386679 0.0211447509 6881.4312 5 -193.7137797363 0.109E-02 0.8715347006 0.0212710157 7965.8071 6 -193.7146637750 0.129E-02 0.8763493473 0.0214398148 8939.7478 7 -193.7141746955 0.119E-02 0.8708922211 0.0214112235 9115.9165 8 -193.7141578902 0.999E-03 0.8705970984 0.0214184263 10287.4700 9 -193.7132643413 0.127E-02 0.8652246505 0.0212557180 11061.5980 10 -193.7125377473 0.136E-02 0.8594619418 0.0211522672 11209.2860 11 -193.7122317539 0.121E-02 0.8579308977 0.0210884283 11525.1460 12 -193.7123627455 0.111E-02 0.8596353929 0.0210932831 12468.4449 13 -193.7121419162 0.104E-02 0.8588086080 0.0210428115 12698.0901 14 -193.7121180793 0.966E-03 0.8589334208 0.0210276756 13804.5439 15 -193.7122775903 0.913E-03 0.8596806821 0.0210585864 14283.0510 16 -193.7118583183 0.928E-03 0.8568747842 0.0209935209 15613.8011 19 -193.7119866968 0.762E-03 0.8578720562 0.0210024466 15991.8681 20 -193.7121781194 0.748E-03 0.8592402478 0.0210333948 17445.0635 23 -193.7122568400 0.694E-03 0.8587349621 0.0210648151 17446.1850 24 -193.7119747773 0.723E-03 0.8566346972 0.0210251899 18217.0898 25 -193.7118401089 0.706E-03 0.8560904685 0.0209956820 18604.2771 27 -193.7120173711 0.675E-03 0.8567964847 0.0210324668 19763.6800 28 -193.7118460345 0.672E-03 0.8556788454 0.0210039754 20500.9150 29 -193.7120705361 0.687E-03 0.8569298045 0.0210437229 21369.2680 30 -193.7120508750 0.664E-03 0.8569037903 0.0210370938 21460.2090 32 -193.7116677780 0.736E-03 0.8540384766 0.0209822540 22242.0408 33 -193.7119159699 0.765E-03 0.8560283526 0.0210122398 22699.5058 34 -193.7117818416 0.754E-03 0.8552585302 0.0209870318 23836.0889 35 -193.7119593508 0.754E-03 0.8563528735 0.0210163995 24050.9790 37 -193.7121287476 0.764E-03 0.8574470325 0.0210398200 24284.7670 39 -193.7122653973 0.750E-03 0.8582215851 0.0210668431 24640.3300 40 -193.7121651486 0.737E-03 0.8575782372 0.0210515699 25236.9408 41 -193.7122639842 0.726E-03 0.8581408947 0.0210674522 26242.0479 43 -193.7121603674 0.709E-03 0.8577306936 0.0210467290 28173.8640 47 -193.7119064830 0.688E-03 0.8563599346 0.0209985846 28499.8825 48 -193.7119568194 0.676E-03 0.8567950404 0.0210068653 28605.3320 49 -193.7119823078 0.662E-03 0.8571074369 0.0210064723 28669.1510 50 -193.7121220882 0.657E-03 0.8580156763 0.0210275759 29354.7130 51 -193.7121970171 0.649E-03 0.8587921270 0.0210342610 29741.4544 52 -193.7121432317 0.638E-03 0.8586256148 0.0210216535 29996.4720 53 -193.7120951976 0.628E-03 0.8580847042 0.0210178999 30272.2449 54 -193.7120817175 0.616E-03 0.8581675977 0.0210130004 30890.2006 56 -193.7120691876 0.636E-03 0.8575038547 0.0210246123 31079.0850 57 -193.7120005518 0.628E-03 0.8569878499 0.0210144494 31704.1252 58 -193.7119316068 0.621E-03 0.8567042591 0.0210007864 31744.5500 59 -193.7118914323 0.612E-03 0.8564401426 0.0209936058 32298.9890 61 -193.7118681604 0.597E-03 0.8563090810 0.0209898599 33435.1611 64 -193.7117185614 0.571E-03 0.8555193047 0.0209581842 33959.4690 69 -193.7115734352 0.549E-03 0.8543772539 0.0209399630 34662.9398 70 -193.7116281712 0.544E-03 0.8546617083 0.0209493177 34982.2970 71 -193.7116235026 0.536E-03 0.8545981456 0.0209493760 35215.0611 72 -193.7116067925 0.534E-03 0.8545357984 0.0209471372 35349.8381 74 -193.7115476296 0.522E-03 0.8542614659 0.0209361671 35671.6772 75 -193.7115462127 0.515E-03 0.8542751699 0.0209353335 37418.4400 80 -193.7114353855 0.491E-03 0.8533365723 0.0209214683 37840.3710 82 -193.7114903947 0.484E-03 0.8538463542 0.0209269603 38359.2610 84 -193.7114993559 0.472E-03 0.8538036659 0.0209294872 38368.8864 85 -193.7114441109 0.470E-03 0.8534512029 0.0209206442 38472.9786 86 -193.7114171863 0.465E-03 0.8532980387 0.0209156287 39251.1507 87 -193.7114215687 0.460E-03 0.8533629790 0.0209163675 39451.4647 88 -193.7114869735 0.459E-03 0.8537190167 0.0209289558 40286.1242 91 -193.7116184292 0.448E-03 0.8549242312 0.0209427268 40617.8100 93 -193.7116575700 0.439E-03 0.8552357184 0.0209479071 40948.8413 95 -193.7116660127 0.428E-03 0.8551967488 0.0209511373 41138.3140 96 -193.7117029881 0.425E-03 0.8554883873 0.0209559782 41737.2850 97 -193.7116669696 0.422E-03 0.8553322938 0.0209485082 41875.4910 98 -193.7117220014 0.422E-03 0.8555234068 0.0209604907 42195.3570 101 -193.7117003783 0.415E-03 0.8552597475 0.0209593681 42406.8235 102 -193.7117151839 0.412E-03 0.8553566286 0.0209618547 42498.4640 103 -193.7117199511 0.408E-03 0.8553602588 0.0209632333 43017.6989 104 -193.7116773631 0.406E-03 0.8550976707 0.0209562457 43273.9769 105 -193.7117302406 0.405E-03 0.8554503953 0.0209643872 43551.6790 106 -193.7117541420 0.403E-03 0.8555340806 0.0209697799 44278.7011 108 -193.7117846570 0.396E-03 0.8558083383 0.0209728302 45693.3508 116 -193.7115958336 0.381E-03 0.8543742457 0.0209460411 46315.0477 117 -193.7115795598 0.378E-03 0.8543402363 0.0209418946 46460.7270 120 -193.7116060555 0.370E-03 0.8545541571 0.0209447611 46943.0230 121 -193.7115274913 0.372E-03 0.8540795383 0.0209313642 47299.3558 123 -193.7115015086 0.367E-03 0.8538656725 0.0209284011 47516.6454 124 -193.7115356599 0.365E-03 0.8541622453 0.0209322706 47575.5871 125 -193.7115515783 0.363E-03 0.8542397200 0.0209351419 48787.0238 128 -193.7115509454 0.362E-03 0.8542337954 0.0209356808 49337.4050 129 -193.7116257386 0.367E-03 0.8547917428 0.0209467362 50044.1192 134 -193.7117247700 0.356E-03 0.8555521068 0.0209599289 50482.1960 136 -193.7117432089 0.353E-03 0.8557914348 0.0209613836 50728.7731 137 -193.7116884940 0.355E-03 0.8554596538 0.0209523612 50848.7212 138 -193.7116997525 0.352E-03 0.8555573575 0.0209535068 51069.5680 140 -193.7117280889 0.352E-03 0.8557764517 0.0209570769 51860.9118 143 -193.7116725982 0.347E-03 0.8554644742 0.0209470156 52342.5113 145 -193.7116401940 0.344E-03 0.8553235387 0.0209390814 54400.9453 150 -193.7115557139 0.338E-03 0.8547046546 0.0209269500 54965.2313 156 -193.7116028527 0.328E-03 0.8554081784 0.0209272731 55151.6571 157 -193.7116538687 0.329E-03 0.8557812835 0.0209345021 55578.1110 158 -193.7116502981 0.327E-03 0.8557878599 0.0209341078 55665.9682 159 -193.7116346656 0.326E-03 0.8556886422 0.0209317478 56229.0277 160 -193.7116168892 0.324E-03 0.8555024294 0.0209300536 56287.2061 161 -193.7116159362 0.322E-03 0.8554904877 0.0209298939 56952.9261 164 -193.7117170244 0.322E-03 0.8561796513 0.0209453604 57091.9820 165 -193.7116959224 0.321E-03 0.8560450018 0.0209419627 57158.3160 166 -193.7116994588 0.319E-03 0.8561229587 0.0209416820 57386.7311 167 -193.7116686845 0.319E-03 0.8559576151 0.0209363168 57568.5981 168 -193.7116415814 0.318E-03 0.8557640451 0.0209326534 58016.3810 169 -193.7116767137 0.318E-03 0.8560268168 0.0209374062 58410.8600 172 -193.7117146833 0.317E-03 0.8561338090 0.0209463193 58743.4033 174 -193.7116913475 0.314E-03 0.8560375205 0.0209423766 59118.6660 176 -193.7117545849 0.314E-03 0.8564203726 0.0209535107 59418.1690 177 -193.7117547293 0.312E-03 0.8564304118 0.0209532327 59858.5050 178 -193.7117602236 0.311E-03 0.8565487686 0.0209524197 59937.1639 179 -193.7117220654 0.311E-03 0.8563669939 0.0209455147 60190.3402 181 -193.7116983377 0.308E-03 0.8561921512 0.0209420033 60597.2594 182 -193.7117269413 0.309E-03 0.8563352621 0.0209479886 60824.0280 183 -193.7117152676 0.307E-03 0.8562706745 0.0209459112 61088.4150 187 -193.7117189349 0.301E-03 0.8563272602 0.0209458983 61686.5853 191 -193.7116795309 0.291E-03 0.8560212209 0.0209400511 61869.9400 192 -193.7116732740 0.290E-03 0.8559964216 0.0209389921 61886.8620 193 -193.7116790797 0.288E-03 0.8560841495 0.0209389732 62290.5742 194 -193.7116687451 0.287E-03 0.8560476356 0.0209367894 62818.1693 197 -193.7117055580 0.283E-03 0.8562698521 0.0209422893 62879.1482 198 -193.7117097986 0.282E-03 0.8563618814 0.0209416277 63580.4385 201 -193.7117184847 0.278E-03 0.8565449744 0.0209407871 63840.2480 203 -193.7117592446 0.273E-03 0.8568639766 0.0209469691 63920.1181 205 -193.7117810878 0.272E-03 0.8570355520 0.0209499901 64251.8958 206 -193.7117766494 0.270E-03 0.8570495932 0.0209488151 64583.7180 207 -193.7117574332 0.270E-03 0.8569518030 0.0209450702 64650.4990 210 -193.7117410956 0.268E-03 0.8567854018 0.0209433757 64738.1020 212 -193.7116992436 0.263E-03 0.8564853357 0.0209375428 65296.6843 215 -193.7116560006 0.260E-03 0.8561897045 0.0209303768 65580.5420 216 -193.7116634679 0.259E-03 0.8562375896 0.0209317657 65857.0131 217 -193.7116750774 0.258E-03 0.8563405045 0.0209329800 65918.4180 218 -193.7116885687 0.257E-03 0.8564125681 0.0209358869 66568.7202 219 -193.7116808400 0.256E-03 0.8563801034 0.0209345647 66831.8365 220 -193.7116957334 0.256E-03 0.8564585981 0.0209372562 66853.3594 224 -193.7116708007 0.250E-03 0.8563638303 0.0209309424 67326.5000 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 36.557331 GB ] [ VIRT MEM : 40.405201 GB ] <<<<< .. .. >>>>> [ WALL TIME: 155917.464871 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 5242643 .. >>>>> [ RES MEM : 36.557331 GB ] [ VIRT MEM : 40.405201 GB ] <<<<< .. .. >>>>> [ WALL TIME: 155917.477001 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 5242643 * 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 0.8519976728183842 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.58305760 # PT2 -0.12861187 0.00024887 # rPT2 -0.12597513 0.00024376 # # E+PT2 -193.71166947 0.00024887 # E+rPT2 -193.70903273 0.00024376 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 9.941986912629614E-003 E = -193.583057595178 Variance = 0.856343618923676 PT norm = 0.144674192467506 PT2 = -0.128611872770227 rPT2 = -0.125975134845641 E+PT2 = -193.711669467948 +/- 2.488651031124780E-004 E+rPT2 = -193.709032730024 +/- 2.437629920760037E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -763.456593318682 Vee = 219.530778059581 Vecp = 0.000000000000000E+000 T = 193.452741787758 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1323 -193.73576247 -0.1404 -193.73655580 -0.1525 -193.73325568 -0.1713 -193.72850035 -0.1998 -193.72389894 -0.2362 -193.72357659 -0.2834 -193.72303467 =========== =================== * Number of unique beta determinants 950231 * Number of unique alpha determinants 869949 .. >>>>> [ RES MEM : 38.933125 GB ] [ VIRT MEM : 44.542698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 159176.483162 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) 17.73299276828766 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.5830575967 0.009942 0.124E-02 2 -193.5890761706 0.011081 0.104E-03 3 -193.5892158765 0.011038 0.154E-04 4 -193.5892431465 0.010996 0.103E-05 5 -193.5892470123 0.010931 0.201E-06 6 -193.5892476228 0.010878 0.482E-07 7 -193.5892477669 0.010841 0.148E-07 8 -193.5892478069 0.010826 0.321E-08 9 -193.5892478160 0.010826 0.730E-09 10 -193.5892478184 0.010828 0.152E-09 11 -193.5892478189 0.010830 0.287E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 50.363117 GB ] [ VIRT MEM : 57.383018 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195028.002698 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 39.738220 GB ] [ VIRT MEM : 45.349800 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195029.204377 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -193.5892478188823 * S^2 of state 1 0.1083019847051782E-01 * Saved determinants 10485760 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 38.133278 GB ] [ VIRT MEM : 42.563847 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195245.257021 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 10484955 .. >>>>> [ RES MEM : 38.133278 GB ] [ VIRT MEM : 42.563847 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195245.280056 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 10484955 * Number of comb teeth 100 * pt2_n_tasks_max 638 * PT2 Energy denominator -193.5892478188823 .. >>>>> [ RES MEM : 41.257523 GB ] [ VIRT MEM : 45.688866 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195254.428061 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 10484955 .. >>>>> [ RES MEM : 41.257523 GB ] [ VIRT MEM : 45.688866 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195254.450081 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 10484955 * Number of comb teeth 100 * pt2_n_tasks_max 638 * Number of tasks 11749581 * Number of fragmented tasks 30778 * Number of threads for PT2 72 * Memory (Gb) 204.2430521206930 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.7113363101 0.168E-02 0.8252617217 0.0195505824 8411.1225 4 -193.7119923422 0.134E-02 0.8286520256 0.0196776025 9701.3231 5 -193.7132948971 0.177E-02 0.8396790475 0.0198309617 11095.7702 6 -193.7132818742 0.145E-02 0.8388214332 0.0198497521 12490.9401 7 -193.7126647149 0.137E-02 0.8347604545 0.0197521187 13446.3202 8 -193.7120289259 0.136E-02 0.8287405076 0.0196858497 14904.7791 9 -193.7115898446 0.128E-02 0.8249449291 0.0196335517 16375.6862 10 -193.7110968106 0.125E-02 0.8211108804 0.0195739724 16635.2753 11 -193.7110097989 0.114E-02 0.8205902363 0.0195536368 17213.1233 12 -193.7112812233 0.107E-02 0.8226726329 0.0195818502 18074.2584 13 -193.7110432196 0.101E-02 0.8208870974 0.0195522814 19873.9011 15 -193.7116224711 0.901E-03 0.8246194774 0.0196472986 21388.6520 16 -193.7116348332 0.842E-03 0.8247827855 0.0196506965 21803.7092 17 -193.7116250776 0.790E-03 0.8250533154 0.0196425133 21873.8056 18 -193.7116478528 0.727E-03 0.8261363755 0.0196347969 22583.0963 19 -193.7114672350 0.711E-03 0.8246827204 0.0196148907 23877.6489 20 -193.7113866988 0.679E-03 0.8236615137 0.0196136495 24583.1675 21 -193.7117261054 0.731E-03 0.8258300890 0.0196695715 24954.5164 22 -193.7121751386 0.810E-03 0.8281161886 0.0197643959 25885.2563 23 -193.7122241125 0.775E-03 0.8283053698 0.0197757350 26283.6011 24 -193.7123084285 0.746E-03 0.8289899901 0.0197910434 27395.0292 25 -193.7123156431 0.715E-03 0.8287806019 0.0197980581 27757.5122 27 -193.7123547584 0.681E-03 0.8288814365 0.0198084571 29149.8781 28 -193.7123911237 0.657E-03 0.8288178499 0.0198218726 29893.1887 29 -193.7123899273 0.634E-03 0.8289804111 0.0198184128 31029.0082 30 -193.7121769496 0.649E-03 0.8275986310 0.0197820577 32010.7962 31 -193.7120739072 0.636E-03 0.8268889982 0.0197671598 32338.3512 32 -193.7120705868 0.600E-03 0.8269139832 0.0197629680 33546.9600 33 -193.7120752564 0.581E-03 0.8272094971 0.0197627878 34233.9421 34 -193.7119728484 0.573E-03 0.8264229220 0.0197513928 34929.2225 35 -193.7121064409 0.572E-03 0.8273527220 0.0197675367 35818.3302 36 -193.7120848408 0.556E-03 0.8270446846 0.0197700415 36142.2352 37 -193.7122339435 0.586E-03 0.8280983224 0.0197908740 36563.0525 38 -193.7123085337 0.575E-03 0.8286769087 0.0198011325 36801.4627 39 -193.7123465833 0.562E-03 0.8288326536 0.0198087650 37420.3263 40 -193.7123895285 0.549E-03 0.8292878126 0.0198133419 38016.2261 41 -193.7122514396 0.553E-03 0.8284845326 0.0197889352 39068.3563 42 -193.7123328709 0.540E-03 0.8289774299 0.0198033375 39874.1124 43 -193.7122946392 0.529E-03 0.8286710500 0.0197982093 40648.3234 44 -193.7123481895 0.519E-03 0.8291247494 0.0198032267 40827.8973 45 -193.7123509633 0.508E-03 0.8293005715 0.0198002842 41622.6313 47 -193.7122058922 0.503E-03 0.8282754003 0.0197798300 42700.5910 48 -193.7122282656 0.493E-03 0.8285147050 0.0197803030 43014.4921 49 -193.7122747300 0.485E-03 0.8287911844 0.0197869641 43617.0279 50 -193.7122659978 0.473E-03 0.8287379849 0.0197844025 44536.4741 51 -193.7122791474 0.464E-03 0.8289535491 0.0197849683 44690.6751 52 -193.7123308366 0.457E-03 0.8290655663 0.0197969727 45386.4441 53 -193.7122462407 0.457E-03 0.8285149386 0.0197839761 45415.7453 54 -193.7122882518 0.450E-03 0.8287814595 0.0197899556 46192.8588 55 -193.7122274360 0.452E-03 0.8282430534 0.0197847800 46694.0710 56 -193.7123361992 0.457E-03 0.8290345652 0.0198007952 47103.3896 57 -193.7124086673 0.455E-03 0.8295408658 0.0198125675 47555.3299 59 -193.7123155773 0.449E-03 0.8288163658 0.0197991348 49701.6332