Date: 07/11/2020 22:36:03 =============== 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 : benzene Task server running : tcp://172.28.0.231:41279 * mo_num 264 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.028404 s ] [ CPU TIME: 2.339089 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.030728 s ] [ CPU TIME: 2.481353 s ] <<<<< .. * N_int 5 MO map initialized: 611817690 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.024017 GB ] [ VIRT MEM : 4.928879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.064146 s ] [ CPU TIME: 4.526971 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024017 GB ] [ VIRT MEM : 4.928879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.074952 s ] [ CPU TIME: 5.218206 s ] <<<<< .. AO map initialized : 1019283825 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.031700 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.098966 s ] [ CPU TIME: 6.708156 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.031757 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.102855 s ] [ CPU TIME: 6.961563 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.031796 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.110049 s ] [ CPU TIME: 7.360884 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.031902 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.116613 s ] [ CPU TIME: 7.721768 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.032146 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.121475 s ] [ CPU TIME: 8.047969 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.032146 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.122903 s ] [ CPU TIME: 8.149719 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.033619 GB ] [ VIRT MEM : 5.187813 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.354074 s ] [ CPU TIME: 22.060931 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.033791 GB ] [ VIRT MEM : 5.187813 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.357982 s ] [ CPU TIME: 22.317070 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.033821 GB ] [ VIRT MEM : 5.187813 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.372127 s ] [ CPU TIME: 23.251369 s ] <<<<< .. .. >>>>> [ RES MEM : 0.033833 GB ] [ VIRT MEM : 5.187813 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.381564 s ] [ CPU TIME: 23.887050 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.392503 0.000000 C 6.000000 -1.205943 0.696252 0.000000 C 6.000000 -1.205943 -0.696252 0.000000 C 6.000000 0.000000 -1.392503 0.000000 C 6.000000 1.205943 -0.696252 0.000000 C 6.000000 1.205943 0.696252 0.000000 H 1.000000 -2.141717 1.236521 0.000000 H 1.000000 -2.141717 -1.236521 0.000000 H 1.000000 0.000000 -2.473042 0.000000 H 1.000000 2.141717 -1.236521 0.000000 H 1.000000 2.141717 1.236521 0.000000 H 1.000000 0.000000 2.473042 0.000000 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 5633.37448883057 MB Number of AO integrals : 478282218 cpu time : 7623.86801700000 s wall time : 115.108704090118 s ( x 66.2318985976185 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 4.921879 GB ] [ VIRT MEM : 11.009548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 115.392009 s ] [ CPU TIME: 7634.166160 s ] <<<<< .. Buffers : 507.8125 MB / core 18.00000 % in 60.2381939888000 s 6660.08173751831 MB 35.33333 % in 107.928771018982 s 7100.52151489258 MB 61.33333 % in 175.969835042953 s 7120.79184341431 MB 94.66666 % in 198.480329990387 s 7163.73554992676 MB Molecular integrals provided: Size of MO map 7126.17956924438 MB Number of MO integrals: 371044435 cpu time : 14709.2228090000 s wall time : 226.083871126175 s ( x 65.0609118453697 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 13.984421 GB ] [ VIRT MEM : 20.121857 GB ] <<<<< .. .. >>>>> [ WALL TIME: 341.345084 s ] [ CPU TIME: 22343.156601 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 13.984421 GB ] [ VIRT MEM : 20.121857 GB ] <<<<< .. .. >>>>> [ WALL TIME: 341.394087 s ] [ CPU TIME: 22346.411553 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 Read psi_coef 1 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 13.985210 GB ] [ VIRT MEM : 20.121857 GB ] <<<<< .. .. >>>>> [ WALL TIME: 341.434384 s ] [ CPU TIME: 22349.180837 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 13.985210 GB ] [ VIRT MEM : 20.121857 GB ] <<<<< .. .. >>>>> [ WALL TIME: 341.435276 s ] [ CPU TIME: 22349.242258 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 13.992702 GB ] [ VIRT MEM : 20.129314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 341.482581 s ] [ CPU TIME: 22352.496077 s ] <<<<< .. .. >>>>> [ RES MEM : 13.992775 GB ] [ VIRT MEM : 20.129314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 341.765021 s ] [ CPU TIME: 22371.992214 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 13.992775 GB ] [ VIRT MEM : 20.129314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 341.765856 s ] [ CPU TIME: 22372.050271 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 13.992775 GB ] [ VIRT MEM : 20.136772 GB ] <<<<< .. .. >>>>> [ WALL TIME: 341.767179 s ] [ CPU TIME: 22372.142740 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 14.045258 GB ] [ VIRT MEM : 20.199333 GB ] <<<<< .. .. >>>>> [ WALL TIME: 341.774679 s ] [ CPU TIME: 22372.627194 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 14.045258 GB ] [ VIRT MEM : 20.199333 GB ] <<<<< .. .. >>>>> [ WALL TIME: 341.775484 s ] [ CPU TIME: 22372.683215 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 14.045258 GB ] [ VIRT MEM : 20.199333 GB ] <<<<< .. .. >>>>> [ WALL TIME: 341.788134 s ] [ CPU TIME: 22373.554738 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 14.045258 GB ] [ VIRT MEM : 20.199333 GB ] <<<<< .. .. >>>>> [ WALL TIME: 341.788925 s ] [ CPU TIME: 22373.609824 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 16.193577 GB ] [ VIRT MEM : 22.348755 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.098235 s ] [ CPU TIME: 22453.465672 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 16.193577 GB ] [ VIRT MEM : 22.348755 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.132685 s ] [ CPU TIME: 22453.466597 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 16.195580 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.181272 s ] [ CPU TIME: 22456.710737 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 16.195580 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.182653 s ] [ CPU TIME: 22456.806451 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 16.196308 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.244866 s ] [ CPU TIME: 22461.116498 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 16.196308 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.296043 s ] [ CPU TIME: 22464.742333 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 16.197819 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.410939 s ] [ CPU TIME: 22472.959761 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 16.197819 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.411764 s ] [ CPU TIME: 22473.019206 s ] <<<<< .. .. >>>>> [ RES MEM : 16.197819 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.423620 s ] [ CPU TIME: 22473.859071 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 16.197819 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.439904 s ] [ CPU TIME: 22475.012631 s ] <<<<< .. .. >>>>> [ RES MEM : 16.197819 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.440266 s ] [ CPU TIME: 22475.039148 s ] <<<<< .. * Nuclear repulsion energy 203.8798189745396 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 16.197819 GB ] [ VIRT MEM : 22.414974 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.441620 s ] [ CPU TIME: 22475.135057 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 16.207542 GB ] [ VIRT MEM : 22.426342 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.453614 s ] [ CPU TIME: 22475.993241 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 16.207542 GB ] [ VIRT MEM : 22.426342 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.454419 s ] [ CPU TIME: 22476.050908 s ] <<<<< .. * Target maximum memory (GB) 170 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 16.207542 GB ] [ VIRT MEM : 22.426342 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.521930 s ] [ CPU TIME: 22480.833135 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 16.207973 GB ] [ VIRT MEM : 22.426342 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.533417 s ] [ CPU TIME: 22481.638746 s ] <<<<< .. * Energy of state 1 -230.7779007366279 * 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 : 16.208042 GB ] [ VIRT MEM : 22.441639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 356.799717 s ] [ CPU TIME: 22503.999724 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 16.208042 GB ] [ VIRT MEM : 22.441639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 356.800667 s ] [ CPU TIME: 22504.066941 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 16.208042 GB ] [ VIRT MEM : 22.449097 GB ] <<<<< .. .. >>>>> [ WALL TIME: 356.802864 s ] [ CPU TIME: 22504.222206 s ] <<<<< .. .. >>>>> [ RES MEM : 16.208042 GB ] [ VIRT MEM : 22.449097 GB ] <<<<< .. .. >>>>> [ WALL TIME: 356.803337 s ] [ CPU TIME: 22504.256366 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 16.208042 GB ] [ VIRT MEM : 22.449097 GB ] <<<<< .. .. >>>>> [ WALL TIME: 356.803725 s ] [ CPU TIME: 22504.283835 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 6 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.7779007366279 * Estimated memory/thread (Gb) 0.2831220626831055E-06 * Number of virtual MOs 0 * Number of active MOs 258 Active MOs: 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 16.209637 GB ] [ VIRT MEM : 22.464615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 356.863522 s ] [ CPU TIME: 22507.759882 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 16.211617 GB ] [ VIRT MEM : 22.468525 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.304354 s ] [ CPU TIME: 22538.761342 s ] <<<<< .. .. >>>>> [ RES MEM : 16.211773 GB ] [ VIRT MEM : 22.468525 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.311112 s ] [ CPU TIME: 22539.223317 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 : 16.211876 GB ] [ VIRT MEM : 22.468529 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.385772 s ] [ CPU TIME: 22544.433546 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio -0.2294254098642960E-02 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.77790074 # PT2 -1.24356518 0.00000000 # rPT2 -0.78733021 0.00000000 # # E+PT2 -232.02146591 0.00000000 # E+rPT2 -231.56523095 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -230.777900736628 Variance = 3.71969246645255 PT norm = 0.761229874602469 PT2 = -1.24356517516079 rPT2 = -0.787330211559788 E+PT2 = -232.021465911789 +/- 0.000000000000000E+000 E+rPT2 = -231.565230948188 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 16.211876 GB ] [ VIRT MEM : 22.468529 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.387902 s ] [ CPU TIME: 22544.583483 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 = 203.879818974540 Ven = -945.423466782512 Vee = 279.976559036414 Vecp = 0.000000000000000E+000 T = 230.789188034931 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 16.280434 GB ] [ VIRT MEM : 22.550640 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.498096 s ] [ CPU TIME: 22552.329867 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 16.280434 GB ] [ VIRT MEM : 22.550640 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.501629 s ] [ CPU TIME: 22552.569154 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 16.280434 GB ] [ VIRT MEM : 22.550640 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.505091 s ] [ CPU TIME: 22552.805722 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 16.281425 GB ] [ VIRT MEM : 22.550640 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.565728 s ] [ CPU TIME: 22557.027675 s ] <<<<< .. * Energy of state 1 -230.8079623429937 * S^2 of state 1 0.3098643144110715E-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 : 16.281593 GB ] [ VIRT MEM : 22.550640 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.672755 s ] [ CPU TIME: 22564.528387 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 16.281593 GB ] [ VIRT MEM : 22.550640 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.673156 s ] [ CPU TIME: 22564.557016 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.8079623429937 .. >>>>> [ RES MEM : 16.289646 GB ] [ VIRT MEM : 22.558098 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.682800 s ] [ CPU TIME: 22565.239573 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 16.289646 GB ] [ VIRT MEM : 22.558098 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.683198 s ] [ CPU TIME: 22565.267790 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) 0.3754365574568510E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.9043952067 0.856E-01 3.6615703533 0.4177942316 10.4287 4 -231.9723717512 0.00 3.6692422323 0.4765279757 10.4289 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.299774 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 387.143835 s ] [ CPU TIME: 22631.317055 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 16.299774 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 387.144250 s ] [ CPU TIME: 22631.346609 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 0.3459463120613058E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.80796234 # PT2 -1.16440941 0.00000000 # rPT2 -0.78861317 0.00000000 # # E+PT2 -231.97237175 0.00000000 # E+rPT2 -231.59657551 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 3.098643144110715E-002 E = -230.807962342994 Variance = 3.66924223232661 PT norm = 0.690310057657825 PT2 = -1.16440940817934 rPT2 = -0.788613170451116 E+PT2 = -231.972371751173 +/- 0.000000000000000E+000 E+rPT2 = -231.596575513445 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.490220802149 Vee = 279.961770303136 Vecp = 0.000000000000000E+000 T = 230.840669181480 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7873 -212.32960044 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 16.299927 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 387.220262 s ] [ CPU TIME: 22636.555770 s ] <<<<< .. * Energy of state 1 -230.8240459107238 * S^2 of state 1 0.4092688982700390E-01 * Saved determinants 10 -------------------------------------------------------------------------------- * Number of unique beta determinants 9 * Number of unique alpha determinants 9 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.300098 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 387.336657 s ] [ CPU TIME: 22644.584225 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 16.300098 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 387.337065 s ] [ CPU TIME: 22644.612793 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.8240459107238 .. >>>>> [ RES MEM : 16.300098 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 387.341472 s ] [ CPU TIME: 22644.920150 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 16.300098 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 387.341865 s ] [ CPU TIME: 22644.947341 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) 0.3766262792050838E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.8775157838 0.942E-01 3.6588559311 0.3821940879 10.7546 9 -231.9471847389 0.00 3.6314964327 0.4394329487 10.7548 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.300354 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 398.124169 s ] [ CPU TIME: 22761.778317 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 16.300354 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 398.124556 s ] [ CPU TIME: 22761.805981 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 0.5377462587336202E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.82404591 # PT2 -1.12313883 0.00000000 # rPT2 -0.78026478 0.00000000 # # E+PT2 -231.94718474 0.00000000 # E+rPT2 -231.60431069 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 4.092688982700390E-002 E = -230.824045910724 Variance = 3.63149643273042 PT norm = 0.662897389300619 PT2 = -1.12313882812701 rPT2 = -0.780264776562822 E+PT2 = -231.947184738851 +/- 0.000000000000000E+000 E+rPT2 = -231.604310687287 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.541534161458 Vee = 279.955145438641 Vecp = 0.000000000000000E+000 T = 230.882523837553 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7886 -232.32726216 -0.7873 -233.53487226 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 16.300392 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 398.198342 s ] [ CPU TIME: 22766.914119 s ] <<<<< .. * Energy of state 1 -230.8391683732447 * S^2 of state 1 0.3837395010705493E-01 * 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 : 16.300488 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 398.289900 s ] [ CPU TIME: 22773.373330 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 16.300488 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 398.290300 s ] [ CPU TIME: 22773.403286 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.8391683732447 .. >>>>> [ RES MEM : 16.300488 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 398.294538 s ] [ CPU TIME: 22773.706924 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 16.300488 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 398.294936 s ] [ CPU TIME: 22773.735465 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) 0.3790057227015495E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.8406046832 0.115 3.7115475798 0.3389504978 11.1408 19 -231.9291475297 0.00 3.6001611139 0.4064724062 11.1410 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.300579 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 409.460690 s ] [ CPU TIME: 22999.770262 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 16.300579 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 409.461066 s ] [ CPU TIME: 22999.795896 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 0.7126395634785904E-01 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.83916837 # PT2 -1.08997916 0.00000000 # rPT2 -0.77497372 0.00000000 # # E+PT2 -231.92914753 0.00000000 # E+rPT2 -231.61414210 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 3.837395010705493E-002 E = -230.839168373245 Variance = 3.60016111386092 PT norm = 0.637551885099356 PT2 = -1.08997915641183 rPT2 = -0.774973722635325 E+PT2 = -231.929147529657 +/- 0.000000000000000E+000 E+rPT2 = -231.614142095880 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.561743979093 Vee = 279.941183217045 Vecp = 0.000000000000000E+000 T = 230.901573414263 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7803 -233.05413561 -0.7886 -232.58584513 -0.7873 -233.51440082 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 16.302448 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 409.550070 s ] [ CPU TIME: 23005.780222 s ] <<<<< .. * Energy of state 1 -230.8566028833937 * S^2 of state 1 0.1047004836176754E-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 : 16.302513 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 409.648185 s ] [ CPU TIME: 23012.408205 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 16.302513 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 409.648570 s ] [ CPU TIME: 23012.435095 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.8566028833937 .. >>>>> [ RES MEM : 16.302513 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 409.653079 s ] [ CPU TIME: 23012.744776 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 16.302513 GB ] [ VIRT MEM : 22.564835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 409.653462 s ] [ CPU TIME: 23012.771413 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) 0.3837646096944809E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.8183080206 0.121 3.6438381687 0.3152566669 13.5743 39 -231.9133239583 0.00 3.5632980671 0.3814905247 13.7947 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.302525 GB ] [ VIRT MEM : 22.564980 GB ] <<<<< .. .. >>>>> [ WALL TIME: 423.480587 s ] [ CPU TIME: 23514.132655 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 16.302525 GB ] [ VIRT MEM : 22.564980 GB ] <<<<< .. .. >>>>> [ WALL TIME: 423.480988 s ] [ CPU TIME: 23514.155682 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 0.9135031634255572E-01 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.85660288 # PT2 -1.05672107 0.00000000 # rPT2 -0.76491373 0.00000000 # # E+PT2 -231.91332396 0.00000000 # E+rPT2 -231.62151662 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 1.047004836176754E-002 E = -230.856602883394 Variance = 3.56329806713636 PT norm = 0.617649192236619 PT2 = -1.05672107490458 rPT2 = -0.764913733416004 E+PT2 = -231.913323958298 +/- 0.000000000000000E+000 E+rPT2 = -231.621516616810 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.579695645950 Vee = 279.924310778566 Vecp = 0.000000000000000E+000 T = 230.918963009451 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7750 -232.18224011 -0.7803 -232.44072157 -0.7886 -232.45427047 -0.7873 -232.99775541 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 16.303173 GB ] [ VIRT MEM : 22.565399 GB ] <<<<< .. .. >>>>> [ WALL TIME: 423.582281 s ] [ CPU TIME: 23519.963041 s ] <<<<< .. * Energy of state 1 -230.8751734244601 * S^2 of state 1 0.1231363847938676E-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 : 16.303452 GB ] [ VIRT MEM : 22.565567 GB ] <<<<< .. .. >>>>> [ WALL TIME: 423.718032 s ] [ CPU TIME: 23527.917284 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 16.303452 GB ] [ VIRT MEM : 22.565567 GB ] <<<<< .. .. >>>>> [ WALL TIME: 423.718422 s ] [ CPU TIME: 23527.940942 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.8751734244601 .. >>>>> [ RES MEM : 16.303452 GB ] [ VIRT MEM : 22.565567 GB ] <<<<< .. .. >>>>> [ WALL TIME: 423.723261 s ] [ CPU TIME: 23528.230000 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 16.303452 GB ] [ VIRT MEM : 22.565567 GB ] <<<<< .. .. >>>>> [ WALL TIME: 423.723649 s ] [ CPU TIME: 23528.253273 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) 0.3932823836803436E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7654030864 0.161 3.4650149609 0.2858409027 19.8162 71 -231.8882799517 0.778E-02 3.5354862214 0.3533298751 26.8061 77 -231.8977943330 0.00 3.5123972407 0.3611035169 27.2100 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.310749 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. .. >>>>> [ WALL TIME: 450.964317 s ] [ CPU TIME: 24861.830330 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 16.310749 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. .. >>>>> [ WALL TIME: 450.964697 s ] [ CPU TIME: 24861.855369 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 0.1127442607054464 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.87517342 # PT2 -1.02262091 0.00000000 # rPT2 -0.75131751 0.00000000 # # E+PT2 -231.89779433 0.00000000 # E+rPT2 -231.62649094 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 1.231363847938676E-002 E = -230.875173424460 Variance = 3.51239724072988 PT norm = 0.600918893772955 PT2 = -1.02262090855679 rPT2 = -0.751317512492288 E+PT2 = -231.897794333017 +/- 0.000000000000000E+000 E+rPT2 = -231.626490936952 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.580424434891 Vee = 279.894486850117 Vecp = 0.000000000000000E+000 T = 230.930945185775 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7649 -231.90136834 -0.7750 -232.01261564 -0.7803 -232.16558224 -0.7886 -232.24482751 -0.7873 -232.57445033 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 16.310780 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. .. >>>>> [ WALL TIME: 451.078574 s ] [ CPU TIME: 24869.366237 s ] <<<<< .. * Energy of state 1 -230.8992440696125 * S^2 of state 1 0.2161078183992439E-01 * Saved determinants 160 -------------------------------------------------------------------------------- * Number of unique beta determinants 63 * Number of unique alpha determinants 63 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.310841 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. .. >>>>> [ WALL TIME: 451.226063 s ] [ CPU TIME: 24879.472997 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 16.310841 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. .. >>>>> [ WALL TIME: 451.226449 s ] [ CPU TIME: 24879.500324 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.8992440696125 .. >>>>> [ RES MEM : 16.310841 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. .. >>>>> [ WALL TIME: 451.231808 s ] [ CPU TIME: 24879.874278 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 16.310841 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. .. >>>>> [ WALL TIME: 451.232196 s ] [ CPU TIME: 24879.901565 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) 0.4123179316520691E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7446701364 0.159 3.3298283649 0.2642596091 25.5638 68 -231.8604798748 0.104E-01 3.4290493779 0.3245718828 32.6528 70 -231.8611099601 0.101E-01 3.4283515326 0.3250326251 34.1105 110 -231.8692687504 0.651E-02 3.4236052085 0.3305426322 35.4822 137 -231.8714245031 0.525E-02 3.4235736366 0.3318457134 36.5840 139 -231.8715843356 0.517E-02 3.4233009914 0.3319730825 39.9115 140 -231.8716625393 0.514E-02 3.4231675900 0.3320354024 44.0102 154 -231.8804808781 0.00 3.4562154799 0.3346666609 44.9897 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.311680 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. .. >>>>> [ WALL TIME: 496.247707 s ] [ CPU TIME: 27553.978023 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 16.311680 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. .. >>>>> [ WALL TIME: 496.248061 s ] [ CPU TIME: 27553.999830 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 0.1398577746627596 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.89924407 # PT2 -0.98123681 0.00000000 # rPT2 -0.73519242 0.00000000 # # E+PT2 -231.88048088 0.00000000 # E+rPT2 -231.63443649 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 2.161078183992439E-002 E = -230.899244069612 Variance = 3.45621547993298 PT norm = 0.578503812340259 PT2 = -0.981236808463742 rPT2 = -0.735192417114692 E+PT2 = -231.880480878076 +/- 0.000000000000000E+000 E+rPT2 = -231.634436486727 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.576072367140 Vee = 279.853956734651 Vecp = 0.000000000000000E+000 T = 230.943052588337 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7513 -231.99669840 -0.7649 -231.95505034 -0.7750 -231.99558262 -0.7803 -232.08227241 -0.7886 -232.14365164 -0.7873 -232.35600586 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 16.323555 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. .. >>>>> [ WALL TIME: 496.470224 s ] [ CPU TIME: 27568.651614 s ] <<<<< .. * Energy of state 1 -230.9332312971582 * S^2 of state 1 0.3688548281812232E-01 * Saved determinants 320 -------------------------------------------------------------------------------- * Number of unique beta determinants 112 * Number of unique alpha determinants 112 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.323753 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. .. >>>>> [ WALL TIME: 496.545075 s ] [ CPU TIME: 27573.422896 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 16.323753 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. .. >>>>> [ WALL TIME: 496.545458 s ] [ CPU TIME: 27573.449840 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.9332312971582 .. >>>>> [ RES MEM : 16.323753 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. .. >>>>> [ WALL TIME: 496.550084 s ] [ CPU TIME: 27573.767568 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 16.323753 GB ] [ VIRT MEM : 22.572899 GB ] <<<<< .. .. >>>>> [ WALL TIME: 496.550463 s ] [ CPU TIME: 27573.793938 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) 0.4503890275955200E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7438334142 0.127 3.3871051249 0.2395781827 32.9816 71 -231.8360166870 0.107E-01 3.3312692122 0.2924059333 34.3403 75 -231.8369687969 0.101E-01 3.3291125940 0.2931454661 36.2636 114 -231.8427503592 0.667E-02 3.3160168135 0.2976361814 37.7487 136 -231.8437723624 0.564E-02 3.3166508981 0.2981519017 39.3927 137 -231.8438460586 0.560E-02 3.3164624435 0.2982111737 40.9916 139 -231.8439902700 0.552E-02 3.3160936691 0.2983271593 50.0206 141 -231.8441303902 0.544E-02 3.3157353564 0.2984398545 52.3716 162 -231.8452908235 0.493E-02 3.3182255611 0.2988613132 53.9815 190 -231.8495029536 0.479E-02 3.3255108190 0.3008259437 55.5944 194 -231.8486177323 0.478E-02 3.3272741356 0.3001601211 56.6678 208 -231.8494080891 0.448E-02 3.3403154389 0.2995295997 57.6867 209 -231.8494294320 0.446E-02 3.3400786790 0.2995618608 58.8828 211 -231.8494715108 0.442E-02 3.3396118918 0.2996254657 67.6210 226 -231.8481715476 0.442E-02 3.3358459286 0.2991862346 69.9246 244 -231.8502025591 0.440E-02 3.3378568131 0.3002898283 71.4658 260 -231.8514886419 0.419E-02 3.3464778194 0.3003174792 72.7370 273 -231.8522492442 0.426E-02 3.3517856613 0.3004680943 73.7663 280 -231.8525303073 0.416E-02 3.3545054642 0.3003893541 75.2395 282 -231.8525397998 0.413E-02 3.3540538837 0.3004310763 79.8602 291 -231.8532221172 0.406E-02 3.3569132243 0.3005718059 81.1468 308 -231.8523109810 0.416E-02 3.3587106854 0.2999192627 82.4177 312 -231.8574281014 0.00 3.3687691623 0.3020350852 82.8559 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.323875 GB ] [ VIRT MEM : 22.573128 GB ] <<<<< .. .. >>>>> [ WALL TIME: 579.431829 s ] [ CPU TIME: 33070.213794 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 16.323875 GB ] [ VIRT MEM : 22.573128 GB ] <<<<< .. .. >>>>> [ WALL TIME: 579.432226 s ] [ CPU TIME: 33070.240248 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 0.1778311553479912 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.93323130 # PT2 -0.92419680 0.00000000 # rPT2 -0.70980945 0.00000000 # # E+PT2 -231.85742810 0.00000000 # E+rPT2 -231.64304074 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 3.688548281812232E-002 E = -230.933231297158 Variance = 3.36876916231187 PT norm = 0.549577187691566 PT2 = -0.924196804233232 rPT2 = -0.709809447315536 E+PT2 = -231.857428101391 +/- 0.000000000000000E+000 E+rPT2 = -231.643040744474 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.584216877463 Vee = 279.800803776377 Vecp = 0.000000000000000E+000 T = 230.970362829388 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7352 -231.88365024 -0.7513 -231.92264480 -0.7649 -231.92511941 -0.7750 -231.95165021 -0.7803 -232.00436612 -0.7886 -232.04952700 -0.7873 -232.18305270 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 16.335056 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 579.690145 s ] [ CPU TIME: 33088.124881 s ] <<<<< .. * Energy of state 1 -230.9795271453211 * S^2 of state 1 0.4491772986199787E-01 * Saved determinants 640 -------------------------------------------------------------------------------- * Number of unique beta determinants 199 * Number of unique alpha determinants 199 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.335056 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 579.790112 s ] [ CPU TIME: 33094.424872 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 16.335056 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 579.790501 s ] [ CPU TIME: 33094.453069 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.9795271453211 .. >>>>> [ RES MEM : 16.335056 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 579.795577 s ] [ CPU TIME: 33094.811816 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 16.335056 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 579.795982 s ] [ CPU TIME: 33094.840398 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) 0.5265312194824219E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.6704718006 0.173 3.0125301667 0.1973749379 47.6418 138 -231.8164962809 0.566E-02 3.1812622669 0.2607708333 53.6644 142 -231.8166092425 0.550E-02 3.1796743683 0.2609469753 55.3319 153 -231.8164030386 0.512E-02 3.1798164079 0.2607716883 57.6116 199 -231.8234908995 0.550E-02 3.2045058883 0.2629092337 58.7276 200 -231.8234759771 0.547E-02 3.2041078181 0.2629298069 61.1647 207 -231.8228762734 0.531E-02 3.2029561147 0.2626232735 65.3376 208 -231.8231622249 0.529E-02 3.2103739467 0.2622537567 69.9756 210 -231.8231369315 0.524E-02 3.2095598316 0.2622991864 73.1638 234 -231.8225447161 0.513E-02 3.2063641238 0.2621585616 75.7496 262 -231.8232519441 0.465E-02 3.2103005763 0.2621919233 77.9834 273 -231.8239368962 0.482E-02 3.2139374899 0.2623487806 80.9056 277 -231.8243663284 0.477E-02 3.2169505170 0.2623352135 84.1879 278 -231.8243524439 0.476E-02 3.2166193707 0.2623520792 87.5838 285 -231.8242579801 0.464E-02 3.2143664145 0.2624668250 90.2506 303 -231.8248873174 0.474E-02 3.2263427243 0.2619336638 91.3236 327 -231.8262493939 0.454E-02 3.2253909131 0.2628172732 93.4889 331 -231.8273415377 0.463E-02 3.2301331850 0.2630556186 94.7561 342 -231.8268826460 0.449E-02 3.2288337017 0.2628817806 96.0506 346 -231.8275808454 0.450E-02 3.2306662949 0.2631530881 99.1156 348 -231.8275401878 0.448E-02 3.2300583959 0.2631753340 102.1466 349 -231.8275200337 0.446E-02 3.2297570592 0.2631863613 105.0476 358 -231.8270521241 0.436E-02 3.2298135357 0.2629354091 106.3587 366 -231.8261351642 0.434E-02 3.2280034504 0.2625733302 107.9376 387 -231.8257443323 0.417E-02 3.2279367962 0.2623793082 109.2176 396 -231.8262030035 0.411E-02 3.2305164631 0.2624370207 110.8997 407 -231.8268575156 0.408E-02 3.2322235434 0.2626609799 112.1868 414 -231.8271801556 0.413E-02 3.2377819100 0.2624557488 114.5376 416 -231.8271480703 0.411E-02 3.2372391694 0.2624777110 116.0257 418 -231.8271162921 0.409E-02 3.2367016225 0.2624994629 120.7386 423 -231.8270381612 0.404E-02 3.2353799941 0.2625529430 122.7398 432 -231.8277240744 0.404E-02 3.2375417040 0.2627637659 124.7317 446 -231.8274975112 0.392E-02 3.2340056105 0.2628974913 126.0922 460 -231.8268436650 0.382E-02 3.2307811686 0.2627505447 127.2340 471 -231.8271090584 0.376E-02 3.2309136317 0.2628782434 128.3046 476 -231.8276522620 0.376E-02 3.2322263498 0.2630878993 129.3547 481 -231.8281841724 0.377E-02 3.2335117764 0.2632931965 130.3616 486 -231.8284648770 0.375E-02 3.2353178534 0.2633018778 133.7147 492 -231.8283678226 0.370E-02 3.2339711951 0.2633472680 137.8886 498 -231.8288182776 0.370E-02 3.2346540414 0.2635572703 139.0929 501 -231.8287685060 0.367E-02 3.2339967829 0.2635780284 140.5326 515 -231.8291828225 0.363E-02 3.2346359438 0.2637507184 141.6254 523 -231.8292436674 0.362E-02 3.2356273449 0.2637133772 142.8266 528 -231.8291004875 0.359E-02 3.2363669630 0.2635725106 143.9906 544 -231.8282322509 0.353E-02 3.2346532107 0.2632146660 146.3076 553 -231.8291167492 0.354E-02 3.2368538529 0.2635594309 147.4946 556 -231.8290702906 0.352E-02 3.2362497414 0.2635781239 149.1137 557 -231.8290549156 0.352E-02 3.2360498171 0.2635843102 151.0345 563 -231.8294460417 0.351E-02 3.2366316745 0.2637675409 154.1084 568 -231.8293673478 0.348E-02 3.2356480494 0.2637962058 155.4915 573 -231.8292758767 0.345E-02 3.2369543760 0.2636548651 157.2082 589 -231.8297902666 0.341E-02 3.2395362224 0.2637318977 158.3291 592 -231.8297432200 0.340E-02 3.2389552544 0.2637485800 159.3301 618 -231.8311565753 0.337E-02 3.2410708211 0.2644177075 160.4399 622 -231.8310880855 0.335E-02 3.2403236896 0.2644344674 161.5048 625 -231.8319939032 0.00 3.2432835916 0.2648096216 161.5049 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.337391 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 741.328086 s ] [ CPU TIME: 44391.714152 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 16.337391 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 741.328473 s ] [ CPU TIME: 44391.738819 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 0.2286809004507566 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.97952715 # PT2 -0.85246676 0.00000000 # rPT2 -0.67398820 0.00000000 # # E+PT2 -231.83199390 0.00000000 # E+rPT2 -231.65351534 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 4.491772986199787E-002 E = -230.979527145321 Variance = 3.24328359157980 PT norm = 0.514596561980685 PT2 = -0.852466757918423 rPT2 = -0.673988198191016 E+PT2 = -231.831993903240 +/- 0.000000000000000E+000 E+rPT2 = -231.653515343512 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.586009000101 Vee = 279.724996124636 Vecp = 0.000000000000000E+000 T = 231.001666755605 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7098 -231.85059826 -0.7352 -231.86294561 -0.7513 -231.88491909 -0.7649 -231.89335337 -0.7750 -231.91187758 -0.7803 -231.94493135 -0.7886 -231.97628257 =========== =================== * Number of unique alpha determinants 325 * Number of unique beta determinants 325 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 16.339172 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 742.062866 s ] [ CPU TIME: 44411.069763 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 16.339172 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 742.063869 s ] [ CPU TIME: 44411.140199 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 16.339172 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 742.065082 s ] [ CPU TIME: 44411.224611 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 16.339172 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 742.065899 s ] [ CPU TIME: 44411.281379 s ] <<<<< .. .. >>>>> [ RES MEM : 16.339172 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 742.066265 s ] [ CPU TIME: 44411.307188 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) 0.3306858241558075E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -230.9795993766 0.044793 0.260E-01 2 -231.0361857466 0.052902 0.240E-02 3 -231.0371330595 0.050569 0.110E-03 4 -231.0372422329 0.051087 0.312E-05 5 -231.0372473165 0.050980 0.129E-06 6 -231.0372475344 0.050974 0.312E-08 7 -231.0372475397 0.050980 0.622E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 16.339390 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 742.335931 s ] [ CPU TIME: 44430.130946 s ] <<<<< .. .. >>>>> [ RES MEM : 16.339390 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 742.336325 s ] [ CPU TIME: 44430.158946 s ] <<<<< .. * Energy of state 1 -231.0372475397114 * S^2 of state 1 0.5097983166976528E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.339588 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 742.482796 s ] [ CPU TIME: 44438.954582 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 16.339588 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 742.483193 s ] [ CPU TIME: 44438.983059 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 73 * pt2_n_tasks_max 1 * PT2 Energy denominator -231.0372475397114 .. >>>>> [ RES MEM : 16.339588 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 742.493496 s ] [ CPU TIME: 44439.710725 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 16.339588 GB ] [ VIRT MEM : 22.582317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 742.493886 s ] [ CPU TIME: 44439.738400 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 73 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.6788370609283448E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.8068701775 0.274E-03 3.0891386360 0.2245134349 79.3286 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.338276 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< .. .. >>>>> [ WALL TIME: 835.241920 s ] [ CPU TIME: 50837.311091 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 16.338276 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< .. .. >>>>> [ WALL TIME: 835.242310 s ] [ CPU TIME: 50837.335595 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 73 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2906634913641359 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.03724754 # PT2 -0.76962264 0.00027405 # rPT2 -0.62851302 0.00022380 # # E+PT2 -231.80687018 0.00027405 # E+rPT2 -231.66576056 0.00022380 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 5.097983166976528E-002 E = -231.037247539711 Variance = 3.08913863601175 PT norm = 0.473828486768442 PT2 = -0.769622637823597 rPT2 = -0.628513020686659 E+PT2 = -231.806870177535 +/- 2.740481155868799E-004 E+rPT2 = -231.665760560398 +/- 2.238016405391600E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.602160234677 Vee = 279.646764162554 Vecp = 0.000000000000000E+000 T = 231.038329557873 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6740 -231.83500186 -0.7098 -231.84126345 -0.7352 -231.84957965 -0.7513 -231.86321160 -0.7649 -231.87082695 -0.7750 -231.88371696 -0.7803 -231.90517562 =========== =================== * Number of unique alpha determinants 561 * Number of unique beta determinants 561 .. >>>>> [ RES MEM : 16.338615 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< .. .. >>>>> [ WALL TIME: 835.339854 s ] [ CPU TIME: 50843.637612 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) 0.6081379950046539E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.0373989041 0.051067 0.292E-01 2 -231.1032989923 0.055006 0.230E-02 3 -231.1043594767 0.052955 0.104E-03 4 -231.1044776902 0.053715 0.277E-05 5 -231.1044826141 0.053666 0.978E-07 6 -231.1044827840 0.053672 0.196E-08 7 -231.1044827879 0.053675 0.351E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 16.339031 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< .. .. >>>>> [ WALL TIME: 835.400117 s ] [ CPU TIME: 50847.824827 s ] <<<<< .. .. >>>>> [ RES MEM : 16.339031 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< .. .. >>>>> [ WALL TIME: 835.400517 s ] [ CPU TIME: 50847.853800 s ] <<<<< .. * Energy of state 1 -231.1044827878589 * S^2 of state 1 0.5367515607973868E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.339043 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< .. .. >>>>> [ WALL TIME: 835.598204 s ] [ CPU TIME: 50858.735563 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 16.339043 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< .. .. >>>>> [ WALL TIME: 835.598597 s ] [ CPU TIME: 50858.763878 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 93 * pt2_n_tasks_max 1 * PT2 Energy denominator -231.1044827878589 .. >>>>> [ RES MEM : 16.339043 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< .. .. >>>>> [ WALL TIME: 835.605439 s ] [ CPU TIME: 50859.247353 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 16.339043 GB ] [ VIRT MEM : 22.579254 GB ] <<<<< .. .. >>>>> [ WALL TIME: 835.605849 s ] [ CPU TIME: 50859.276085 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 93 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.9834117889404297E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7848144923 0.787E-03 2.9109792370 0.1835202622 138.0829 5 -231.7845935922 0.418E-03 2.9107611143 0.1834442292 149.0735 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.385368 GB ] [ VIRT MEM : 22.622284 GB ] <<<<< .. .. >>>>> [ WALL TIME: 990.582151 s ] [ CPU TIME: 61313.669715 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 16.385368 GB ] [ VIRT MEM : 22.622284 GB ] <<<<< .. .. >>>>> [ WALL TIME: 990.582494 s ] [ CPU TIME: 61313.691039 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 93 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3610801321086519 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.10448279 # PT2 -0.68011080 0.00041845 # rPT2 -0.57468767 0.00035359 # # E+PT2 -231.78459359 0.00041845 # E+rPT2 -231.67917046 0.00035359 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 5.367515607973868E-002 E = -231.104482787859 Variance = 2.91076111429892 PT norm = 0.428303898154449 PT2 = -0.680110804309548 rPT2 = -0.574687668031530 E+PT2 = -231.784593592168 +/- 4.184545046951455E-004 E+rPT2 = -231.679170455890 +/- 3.535903884436585E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.608244565537 Vee = 279.548181683835 Vecp = 0.000000000000000E+000 T = 231.075761119304 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6285 -231.82234651 -0.6740 -231.82763629 -0.7098 -231.83289300 -0.7352 -231.83909955 -0.7513 -231.84834451 -0.7649 -231.85446920 -0.7750 -231.86367064 =========== =================== * Number of unique alpha determinants 985 * Number of unique beta determinants 985 .. >>>>> [ RES MEM : 16.386196 GB ] [ VIRT MEM : 22.622284 GB ] <<<<< .. .. >>>>> [ WALL TIME: 990.687579 s ] [ CPU TIME: 61320.321900 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) 0.1141137629747391E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.1046015224 0.053678 0.289E-01 2 -231.1781638662 0.049153 0.228E-02 3 -231.1793620546 0.046933 0.876E-04 4 -231.1794855971 0.047414 0.182E-05 5 -231.1794894047 0.047371 0.572E-07 6 -231.1794895237 0.047365 0.161E-08 7 -231.1794895273 0.047367 0.389E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 16.392860 GB ] [ VIRT MEM : 22.625740 GB ] <<<<< .. .. >>>>> [ WALL TIME: 990.786944 s ] [ CPU TIME: 61327.225185 s ] <<<<< .. .. >>>>> [ RES MEM : 16.392860 GB ] [ VIRT MEM : 22.625740 GB ] <<<<< .. .. >>>>> [ WALL TIME: 990.787358 s ] [ CPU TIME: 61327.254609 s ] <<<<< .. * Energy of state 1 -231.1794895273124 * S^2 of state 1 0.4736684193654410E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.392319 GB ] [ VIRT MEM : 22.624584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 991.048272 s ] [ CPU TIME: 61339.225464 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 16.392319 GB ] [ VIRT MEM : 22.624584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 991.048674 s ] [ CPU TIME: 61339.253935 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 100 * pt2_n_tasks_max 1 * PT2 Energy denominator -231.1794895273124 .. >>>>> [ RES MEM : 16.393600 GB ] [ VIRT MEM : 22.624584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 991.055984 s ] [ CPU TIME: 61339.763698 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 16.393600 GB ] [ VIRT MEM : 22.624584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 991.056381 s ] [ CPU TIME: 61339.791687 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) 0.1592551410198212 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7691759133 0.697E-03 2.7081394145 0.1461995587 262.2606 9 -231.7695272751 0.539E-03 2.7110561971 0.1462295062 274.6891 10 -231.7693837481 0.519E-03 2.7106270295 0.1461876799 282.9932 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.541019 GB ] [ VIRT MEM : 22.759281 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1278.924891 s ] [ CPU TIME: 81986.667239 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 16.541019 GB ] [ VIRT MEM : 22.759281 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1278.925292 s ] [ CPU TIME: 81986.696475 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 0.4371907947403064 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.17948953 # PT2 -0.58989422 0.00051935 # rPT2 -0.51465762 0.00045311 # # E+PT2 -231.76938375 0.00051935 # E+rPT2 -231.69414714 0.00045311 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 4.736684193654410E-002 E = -231.179489527312 Variance = 2.71062702945026 PT norm = 0.382344975050203 PT2 = -0.589894220777833 rPT2 = -0.514657617682256 E+PT2 = -231.769383748090 +/- 5.193505900047283E-004 E+rPT2 = -231.694147144995 +/- 4.531113002620414E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.591836821852 Vee = 279.426213263388 Vecp = 0.000000000000000E+000 T = 231.106315056612 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5747 -231.82254729 -0.6285 -231.82246079 -0.6740 -231.82512900 -0.7098 -231.82864567 -0.7352 -231.83302216 -0.7513 -231.83941933 -0.7649 -231.84408391 =========== =================== * Number of unique alpha determinants 1822 * Number of unique beta determinants 1821 .. >>>>> [ RES MEM : 16.542313 GB ] [ VIRT MEM : 22.759281 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1281.094064 s ] [ CPU TIME: 82020.550117 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) 0.2202117070555687E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.1794942440 0.047370 0.269E-01 2 -231.2566853337 0.041321 0.168E-02 3 -231.2577452900 0.039443 0.805E-04 4 -231.2578658314 0.039576 0.134E-05 5 -231.2578689995 0.039511 0.452E-07 6 -231.2578690984 0.039505 0.164E-08 7 -231.2578691021 0.039506 0.463E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 16.554195 GB ] [ VIRT MEM : 22.770760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1281.289058 s ] [ CPU TIME: 82034.477317 s ] <<<<< .. .. >>>>> [ RES MEM : 16.551777 GB ] [ VIRT MEM : 22.766171 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1281.289785 s ] [ CPU TIME: 82034.530417 s ] <<<<< .. * Energy of state 1 -231.2578691021299 * S^2 of state 1 0.3950608043513491E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.547882 GB ] [ VIRT MEM : 22.759281 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1282.235730 s ] [ CPU TIME: 82068.586720 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 16.547882 GB ] [ VIRT MEM : 22.759281 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1282.236153 s ] [ CPU TIME: 82068.617363 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 * PT2 Energy denominator -231.2578691021299 .. >>>>> [ RES MEM : 16.548798 GB ] [ VIRT MEM : 22.760818 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1282.247747 s ] [ CPU TIME: 82069.449464 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 16.548798 GB ] [ VIRT MEM : 22.760818 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1282.248164 s ] [ CPU TIME: 82069.479628 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 * Number of tasks 10678 * Number of fragmented tasks 438 * Number of threads for PT2 72 * Memory (Gb) 0.2811194241046905 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7604340714 0.155E-02 2.4861640271 0.1140419221 268.4177 8 -231.7610320519 0.578E-03 2.4890357311 0.1141677273 292.1847 9 -231.7609844733 0.510E-03 2.4888734659 0.1141571402 318.5408 10 -231.7610659091 0.477E-03 2.4889576695 0.1141870876 325.1538 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.752689 GB ] [ VIRT MEM : 22.937881 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1617.145455 s ] [ CPU TIME: 106096.388224 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 16.752689 GB ] [ VIRT MEM : 22.937881 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1617.145882 s ] [ CPU TIME: 106096.418353 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 0.5142716239576592 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.25786910 # PT2 -0.50319681 0.00047673 # rPT2 -0.45162685 0.00042787 # # E+PT2 -231.76106591 0.00047673 # E+rPT2 -231.70949595 0.00042787 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 3.950608043513491E-002 E = -231.257869102130 Variance = 2.48895766947522 PT norm = 0.337915799573364 PT2 = -0.503196806977355 rPT2 = -0.451626852058274 E+PT2 = -231.761065909107 +/- 4.767310625553000E-004 E+rPT2 = -231.709495954188 +/- 4.278734405203325E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.652930583769 Vee = 279.353672676305 Vecp = 0.000000000000000E+000 T = 231.161569830795 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5147 -231.81947295 -0.5747 -231.82083773 -0.6285 -231.82134666 -0.6740 -231.82316292 -0.7098 -231.82568041 -0.7352 -231.82887150 -0.7513 -231.83347035 =========== =================== * Number of unique alpha determinants 3193 * Number of unique beta determinants 3193 .. >>>>> [ RES MEM : 16.755211 GB ] [ VIRT MEM : 22.937881 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1617.335505 s ] [ CPU TIME: 106109.818747 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) 0.4185802489519119E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.2578750834 0.039505 0.240E-01 2 -231.3360145402 0.031573 0.150E-02 3 -231.3371160212 0.030230 0.870E-04 4 -231.3372563274 0.030274 0.220E-05 5 -231.3372611038 0.030240 0.129E-06 6 -231.3372613490 0.030233 0.617E-08 7 -231.3372613618 0.030234 0.204E-09 8 -231.3372613622 0.030235 0.589E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 16.776466 GB ] [ VIRT MEM : 22.961033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1618.052101 s ] [ CPU TIME: 106161.282235 s ] <<<<< .. .. >>>>> [ RES MEM : 16.768322 GB ] [ VIRT MEM : 22.947163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1618.053752 s ] [ CPU TIME: 106161.401286 s ] <<<<< .. * Energy of state 1 -231.3372613622193 * S^2 of state 1 0.3023475705401706E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.762016 GB ] [ VIRT MEM : 22.937881 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1618.706677 s ] [ CPU TIME: 106189.001596 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 16.762016 GB ] [ VIRT MEM : 22.937881 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1618.707133 s ] [ CPU TIME: 106189.034367 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -231.3372613622193 .. >>>>> [ RES MEM : 16.765247 GB ] [ VIRT MEM : 22.940945 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1618.720907 s ] [ CPU TIME: 106190.023195 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 16.765247 GB ] [ VIRT MEM : 22.940945 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1618.721343 s ] [ CPU TIME: 106190.054958 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 21634 * Number of fragmented tasks 577 * Number of threads for PT2 72 * Memory (Gb) 0.5248112142086029 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7611450187 0.232E-02 2.2643856853 0.0877926159 359.3235 8 -231.7578891425 0.144E-02 2.2463990794 0.0871814101 366.0381 9 -231.7576468475 0.129E-02 2.2469936781 0.0870624702 400.1208 10 -231.7574381167 0.118E-02 2.2469404193 0.0869850969 410.9150 12 -231.7573987047 0.966E-03 2.2463423884 0.0869941174 454.9500 13 -231.7573697909 0.888E-03 2.2458904266 0.0869998870 489.8711 14 -231.7575068611 0.832E-03 2.2457943006 0.0870566400 499.3420 15 -231.7571825630 0.830E-03 2.2441039698 0.0869849980 535.8218 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.994499 GB ] [ VIRT MEM : 23.107307 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2162.690221 s ] [ CPU TIME: 145219.814586 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 16.994499 GB ] [ VIRT MEM : 23.107307 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2162.690661 s ] [ CPU TIME: 145219.846438 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 0.5907851382035316 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.33726136 # PT2 -0.41976959 0.00079082 # rPT2 -0.38619995 0.00072758 # # E+PT2 -231.75703095 0.00079082 # E+rPT2 -231.72346132 0.00072758 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 3.023475705401706E-002 E = -231.337261362219 Variance = 2.24414789132102 PT norm = 0.294826968430216 PT2 = -0.419769590898373 rPT2 = -0.386199954884568 E+PT2 = -231.757030953118 +/- 7.908216114018435E-004 E+rPT2 = -231.723461317104 +/- 7.275783602892640E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.687193190371 Vee = 279.266253069043 Vecp = 0.000000000000000E+000 T = 231.203859784569 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4516 -231.80589565 -0.5147 -231.81187214 -0.5747 -231.81511882 -0.6285 -231.81686675 -0.6740 -231.81887304 -0.7098 -231.82115122 -0.7352 -231.82379727 =========== =================== * Number of unique alpha determinants 5624 * Number of unique beta determinants 5624 .. >>>>> [ RES MEM : 17.000134 GB ] [ VIRT MEM : 23.107307 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2163.085257 s ] [ CPU TIME: 145248.058426 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) 0.8011249080300331E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.3372700823 0.030236 0.192E-01 2 -231.4089446526 0.020832 0.940E-03 3 -231.4098847375 0.020045 0.969E-04 4 -231.4100247020 0.020107 0.210E-05 5 -231.4100300984 0.020093 0.130E-06 6 -231.4100303750 0.020092 0.745E-08 7 -231.4100303931 0.020093 0.332E-09 8 -231.4100303941 0.020094 0.158E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 17.035343 GB ] [ VIRT MEM : 23.153706 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2165.553486 s ] [ CPU TIME: 145425.330614 s ] <<<<< .. .. >>>>> [ RES MEM : 17.019024 GB ] [ VIRT MEM : 23.125866 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2165.556267 s ] [ CPU TIME: 145425.530717 s ] <<<<< .. * Energy of state 1 -231.4100303940546 * S^2 of state 1 0.2009356941136329E-01 * Saved determinants 40960 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.004562 GB ] [ VIRT MEM : 23.107307 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2166.674097 s ] [ CPU TIME: 145472.873690 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 17.004562 GB ] [ VIRT MEM : 23.107307 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2166.674585 s ] [ CPU TIME: 145472.909115 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * PT2 Energy denominator -231.4100303940546 .. >>>>> [ RES MEM : 17.016048 GB ] [ VIRT MEM : 23.119537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2166.699100 s ] [ CPU TIME: 145474.669029 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 17.016048 GB ] [ VIRT MEM : 23.119537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2166.699580 s ] [ CPU TIME: 145474.703981 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 53178 * Number of fragmented tasks 10082 * Number of threads for PT2 72 * Memory (Gb) 1.012194794416428 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7581802638 0.449E-03 2.0036923585 0.0662865727 427.5864 8 -231.7566519164 0.837E-03 1.9914275684 0.0660962382 482.2442 9 -231.7562033308 0.868E-03 1.9881012182 0.0660329818 487.6976 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.758049 GB ] [ VIRT MEM : 23.771221 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2654.601220 s ] [ CPU TIME: 180483.908062 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 17.758049 GB ] [ VIRT MEM : 23.771221 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2654.601705 s ] [ CPU TIME: 180483.942998 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 0.6599890125881949 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.41003039 # PT2 -0.34617294 0.00086830 # rPT2 -0.32473004 0.00081451 # # E+PT2 -231.75620333 0.00086830 # E+rPT2 -231.73476044 0.00081451 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 2.009356941136329E-002 E = -231.410030394055 Variance = 1.98810121821619 PT norm = 0.256968834238289 PT2 = -0.346172936757957 rPT2 = -0.324730043702076 E+PT2 = -231.756203330813 +/- 8.682993832268651E-004 E+rPT2 = -231.734760437757 +/- 8.145145582506736E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.703356527518 Vee = 279.173963346040 Vecp = 0.000000000000000E+000 T = 231.239543812884 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3862 -231.79445084 -0.4516 -231.79978515 -0.5147 -231.80514126 -0.5747 -231.80887242 -0.6285 -231.81127822 -0.6740 -231.81351861 -0.7098 -231.81575602 =========== =================== * Number of unique alpha determinants 10454 * Number of unique beta determinants 10454 .. >>>>> [ RES MEM : 17.776836 GB ] [ VIRT MEM : 23.771221 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2656.239153 s ] [ CPU TIME: 180584.489868 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) 0.1564753912389278 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.4100315766 0.020091 0.140E-01 2 -231.4703376612 0.012751 0.617E-03 3 -231.4711555488 0.012372 0.914E-04 4 -231.4712750377 0.012450 0.216E-05 5 -231.4712807109 0.012448 0.153E-06 6 -231.4712810542 0.012446 0.961E-08 7 -231.4712810811 0.012447 0.636E-09 8 -231.4712810832 0.012447 0.496E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 17.839176 GB ] [ VIRT MEM : 23.876137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2665.377385 s ] [ CPU TIME: 181228.363055 s ] <<<<< .. .. >>>>> [ RES MEM : 17.806232 GB ] [ VIRT MEM : 23.820465 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2665.382077 s ] [ CPU TIME: 181228.700554 s ] <<<<< .. * Energy of state 1 -231.4712810832227 * S^2 of state 1 0.1244672244304841E-01 * Saved determinants 81920 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.768501 GB ] [ VIRT MEM : 23.778328 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2668.376894 s ] [ CPU TIME: 181295.470130 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 17.768501 GB ] [ VIRT MEM : 23.778328 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2668.377470 s ] [ CPU TIME: 181295.512511 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * PT2 Energy denominator -231.4712810832227 .. >>>>> [ RES MEM : 17.792660 GB ] [ VIRT MEM : 23.801273 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2668.422258 s ] [ CPU TIME: 181298.728182 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 17.792660 GB ] [ VIRT MEM : 23.801273 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2668.422813 s ] [ CPU TIME: 181298.769092 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * Number of tasks 115044 * Number of fragmented tasks 14120 * Number of threads for PT2 72 * Memory (Gb) 1.986961954832077 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7557545255 0.948E-03 1.7324516534 0.0509319736 503.3773 6 -231.7571939994 0.979E-03 1.7424906037 0.0511267650 504.6769 7 -231.7575795355 0.913E-03 1.7450518211 0.0511821320 616.6820 8 -231.7573375973 0.820E-03 1.7454251592 0.0510686680 633.1049 9 -231.7573728687 0.721E-03 1.7467369068 0.0510458020 718.7050 11 -231.7574217315 0.584E-03 1.7489849752 0.0510069469 724.4096 12 -231.7576914724 0.610E-03 1.7511422761 0.0510430883 856.1080 14 -231.7571123384 0.655E-03 1.7461134117 0.0509853859 887.1699 15 -231.7572589005 0.627E-03 1.7463567121 0.0510364386 998.2271 18 -231.7569683124 0.557E-03 1.7439804073 0.0509965027 1041.9480 19 -231.7569440473 0.527E-03 1.7436369033 0.0509937160 1055.7216 20 -231.7569418880 0.500E-03 1.7432434893 0.0509999017 1106.9977 21 -231.7569183211 0.476E-03 1.7436053060 0.0509836140 1125.5014 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.483257 GB ] [ VIRT MEM : 24.250854 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3794.383075 s ] [ CPU TIME: 262088.519511 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 18.483257 GB ] [ VIRT MEM : 24.250854 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3794.383676 s ] [ CPU TIME: 262088.561978 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 0.7178820528787047 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.47128108 # PT2 -0.28563724 0.00047578 # rPT2 -0.27178087 0.00045270 # # E+PT2 -231.75691832 0.00047578 # E+rPT2 -231.74306195 0.00045270 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 1.244672244304841E-002 E = -231.471281083223 Variance = 1.74360530596230 PT norm = 0.225795513784382 PT2 = -0.285637237848586 rPT2 = -0.271780867019601 E+PT2 = -231.756918321071 +/- 4.757794447636406E-004 E+rPT2 = -231.743061950242 +/- 4.526992033038489E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.722167567287 Vee = 279.091576175608 Vecp = 0.000000000000000E+000 T = 231.279491333917 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3247 -231.78567248 -0.3862 -231.78998496 -0.4516 -231.79472068 -0.5147 -231.79951052 -0.5747 -231.80323033 -0.6285 -231.80587275 -0.6740 -231.80820699 =========== =================== * Number of unique beta determinants 19589 * Number of unique alpha determinants 19603 .. >>>>> [ RES MEM : 18.421940 GB ] [ VIRT MEM : 24.180805 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3799.134825 s ] [ CPU TIME: 262423.763684 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) 0.3068692535161972 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.4712819386 0.012446 0.928E-02 2 -231.5170206855 0.007742 0.380E-03 3 -231.5177381679 0.007562 0.780E-04 4 -231.5178275639 0.007619 0.309E-05 5 -231.5178350905 0.007633 0.339E-06 6 -231.5178357439 0.007633 0.172E-07 7 -231.5178357950 0.007634 0.992E-09 8 -231.5178357983 0.007634 0.726E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 18.558693 GB ] [ VIRT MEM : 24.384781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3835.788794 s ] [ CPU TIME: 265001.864304 s ] <<<<< .. .. >>>>> [ RES MEM : 18.492889 GB ] [ VIRT MEM : 24.273933 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3835.798095 s ] [ CPU TIME: 265002.533339 s ] <<<<< .. * Energy of state 1 -231.5178357982579 * S^2 of state 1 0.7634164895793445E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.422581 GB ] [ VIRT MEM : 24.200199 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3839.092885 s ] [ CPU TIME: 265081.297876 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 18.422581 GB ] [ VIRT MEM : 24.200199 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3839.093695 s ] [ CPU TIME: 265081.357547 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * PT2 Energy denominator -231.5178357982579 .. >>>>> [ RES MEM : 18.440704 GB ] [ VIRT MEM : 24.218430 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3839.201728 s ] [ CPU TIME: 265089.115289 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 18.440704 GB ] [ VIRT MEM : 24.218430 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3839.202556 s ] [ CPU TIME: 265089.175068 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * Number of tasks 229603 * Number of fragmented tasks 18021 * Number of threads for PT2 72 * Memory (Gb) 3.936496275663376 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7576681676 0.154E-02 1.5363490587 0.0407493433 558.3923 4 -231.7575049536 0.105E-02 1.5270249100 0.0409683760 608.4656 5 -231.7569015663 0.107E-02 1.5201050720 0.0409748739 715.2056 6 -231.7574090143 0.114E-02 1.5226909188 0.0410918834 751.5337 7 -231.7577782000 0.103E-02 1.5263602548 0.0411110447 1154.9326 11 -231.7585725276 0.754E-03 1.5363023552 0.0411160488 1161.6236 12 -231.7584613893 0.696E-03 1.5347478586 0.0411191615 1165.0497 13 -231.7580095648 0.788E-03 1.5320829834 0.0410324765 1341.5126 14 -231.7579529373 0.731E-03 1.5313145459 0.0410397756 1352.0006 15 -231.7580995691 0.696E-03 1.5321053054 0.0410752339 1356.6037 17 -231.7581672157 0.585E-03 1.5327495712 0.0410917348 1414.6056 18 -231.7582272415 0.555E-03 1.5330957275 0.0410988058 1545.6337 19 -231.7581995045 0.525E-03 1.5328260304 0.0410939753 1573.8106 20 -231.7581107894 0.506E-03 1.5316933220 0.0410963189 1836.5536 25 -231.7578589847 0.448E-03 1.5297778454 0.0410457135 1877.6168 27 -231.7578757119 0.440E-03 1.5295294691 0.0410491970 2038.1722 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 20.219597 GB ] [ VIRT MEM : 25.555630 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5878.279096 s ] [ CPU TIME: 411380.634135 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 20.219597 GB ] [ VIRT MEM : 25.555630 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5878.279876 s ] [ CPU TIME: 411380.689409 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 0.7619767468542015 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.51783580 # PT2 -0.24003991 0.00043951 # rPT2 -0.23057500 0.00042218 # # E+PT2 -231.75787571 0.00043951 # E+rPT2 -231.74841079 0.00042218 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 7.634164895793445E-003 E = -231.517835798258 Variance = 1.52952946907500 PT norm = 0.202606014238221 PT2 = -0.240039913638484 rPT2 = -0.230574995234559 E+PT2 = -231.757875711896 +/- 4.395144661749683E-004 E+rPT2 = -231.748410793492 +/- 4.221841459934838E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.757634734464 Vee = 279.037265023263 Vecp = 0.000000000000000E+000 T = 231.322714938404 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2718 -231.77834122 -0.3247 -231.78219872 -0.3862 -231.78624602 -0.4516 -231.79056966 -0.5147 -231.79491792 -0.5747 -231.79847943 -0.6285 -231.80115220 =========== =================== * Number of unique beta determinants 39018 * Number of unique alpha determinants 39272 .. >>>>> [ RES MEM : 20.241360 GB ] [ VIRT MEM : 25.578651 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5896.501310 s ] [ CPU TIME: 412679.518438 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) 0.6139135099947453 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.5178361661 0.007634 0.589E-02 2 -231.5496581737 0.004890 0.291E-03 3 -231.5503317121 0.004831 0.533E-04 4 -231.5504097763 0.004903 0.636E-05 5 -231.5504232610 0.004947 0.129E-05 6 -231.5504253854 0.004947 0.849E-07 7 -231.5504256348 0.004947 0.669E-08 8 -231.5504256546 0.004947 0.501E-09 9 -231.5504256561 0.004947 0.408E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 20.589783 GB ] [ VIRT MEM : 25.963345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6057.014373 s ] [ CPU TIME: 424080.298423 s ] <<<<< .. .. >>>>> [ RES MEM : 20.297024 GB ] [ VIRT MEM : 25.595657 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6057.051004 s ] [ CPU TIME: 424082.929666 s ] <<<<< .. * Energy of state 1 -231.5504256561073 * S^2 of state 1 0.4946600309866040E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 20.275028 GB ] [ VIRT MEM : 25.569275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6064.910365 s ] [ CPU TIME: 424212.168283 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 20.275028 GB ] [ VIRT MEM : 25.569275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6064.911549 s ] [ CPU TIME: 424212.253671 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 * PT2 Energy denominator -231.5504256561073 .. >>>>> [ RES MEM : 20.370121 GB ] [ VIRT MEM : 25.666954 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6065.118893 s ] [ CPU TIME: 424227.143903 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 20.370121 GB ] [ VIRT MEM : 25.666954 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6065.120046 s ] [ CPU TIME: 424227.227876 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 * Number of tasks 438928 * Number of fragmented tasks 21183 * Number of threads for PT2 72 * Memory (Gb) 7.835564917325973 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7584430797 0.188E-02 1.3627361082 0.0346739560 1524.5327 6 -231.7584039787 0.113E-02 1.3554561512 0.0348273641 1553.6487 9 -231.7585524023 0.873E-03 1.3552002041 0.0348624955 1823.1298 12 -231.7583851164 0.752E-03 1.3537354730 0.0348449925 1848.6396 13 -231.7581431483 0.733E-03 1.3522523827 0.0348022404 1991.0319 14 -231.7581611821 0.678E-03 1.3521075798 0.0348195266 2177.2177 15 -231.7583762104 0.667E-03 1.3523403844 0.0348951198 2281.1087 18 -231.7583880707 0.575E-03 1.3531087870 0.0348735628 2397.0185 19 -231.7583921634 0.544E-03 1.3532749615 0.0348700046 2483.9447 20 -231.7583684654 0.516E-03 1.3533432152 0.0348548404 2644.7814 22 -231.7583280546 0.488E-03 1.3540668076 0.0348183165 2657.0798 23 -231.7583956449 0.480E-03 1.3542714294 0.0348315239 2692.9989 24 -231.7585232986 0.477E-03 1.3549286883 0.0348556192 2899.9757 25 -231.7584807140 0.460E-03 1.3545148301 0.0348549578 3057.3517 27 -231.7586122993 0.439E-03 1.3558183541 0.0348701577 3302.8688 29 -231.7583472594 0.454E-03 1.3538379015 0.0348297284 3493.9629 32 -231.7583893939 0.425E-03 1.3542922768 0.0348334251 3590.9168 33 -231.7584856759 0.423E-03 1.3551162218 0.0348449844 3679.2378 34 -231.7583279624 0.440E-03 1.3540043058 0.0348229998 3791.5938 35 -231.7583695890 0.429E-03 1.3543788106 0.0348350600 3792.9107 36 -231.7581821649 0.387E-03 1.3534443617 0.0347960268 3823.2058 37 -231.7581287322 0.380E-03 1.3526967308 0.0347998168 3910.3469 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 24.989025 GB ] [ VIRT MEM : 29.069038 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10031.395291 s ] [ CPU TIME: 708819.794775 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 24.989025 GB ] [ VIRT MEM : 29.069038 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10031.396454 s ] [ CPU TIME: 708819.877620 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7933678050684881 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.55042566 # PT2 -0.20772042 0.00037041 # rPT2 -0.20073430 0.00035795 # # E+PT2 -231.75814607 0.00037041 # E+rPT2 -231.75115995 0.00035795 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 4.946600309866040E-003 E = -231.550425656107 Variance = 1.35285304122012 PT norm = 0.186555167757483 PT2 = -0.207720416675959 rPT2 = -0.200734295007776 E+PT2 = -231.758146072783 +/- 3.704073018149997E-004 E+rPT2 = -231.751159951115 +/- 3.579496410868306E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.777464821526 Vee = 278.990575513122 Vecp = 0.000000000000000E+000 T = 231.356644677757 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2306 -231.76965316 -0.2718 -231.77448482 -0.3247 -231.77869852 -0.3862 -231.78276658 -0.4516 -231.78690536 -0.5147 -231.79098084 -0.5747 -231.79439837 =========== =================== * Number of unique beta determinants 78786 * Number of unique alpha determinants 79309 .. >>>>> [ RES MEM : 24.874508 GB ] [ VIRT MEM : 28.956352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10099.417162 s ] [ CPU TIME: 713633.051047 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) 1.231191895902157 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.5504257625 0.004947 0.367E-02 2 -231.5707417326 0.003992 0.225E-03 3 -231.5713182131 0.004034 0.291E-04 4 -231.5714048061 0.004187 0.603E-05 5 -231.5714207857 0.004240 0.619E-06 6 -231.5714226417 0.004239 0.600E-07 7 -231.5714228314 0.004233 0.701E-08 8 -231.5714228517 0.004228 0.747E-09 9 -231.5714228540 0.004228 0.764E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 25.412045 GB ] [ VIRT MEM : 29.642086 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10704.179877 s ] [ CPU TIME: 756312.887923 s ] <<<<< .. .. >>>>> [ RES MEM : 24.826111 GB ] [ VIRT MEM : 28.908188 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10704.254684 s ] [ CPU TIME: 756318.261697 s ] <<<<< .. * Energy of state 1 -231.5714228540188 * S^2 of state 1 0.4227505890074226E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 24.712124 GB ] [ VIRT MEM : 28.788048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10716.354109 s ] [ CPU TIME: 756514.798459 s ] <<<<< .. * Number of generators 655359 .. >>>>> [ RES MEM : 24.712124 GB ] [ VIRT MEM : 28.788048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10716.356035 s ] [ CPU TIME: 756514.935214 s ] <<<<< .. * Number of selectors 655359 * Number of comb teeth 100 * pt2_n_tasks_max 66 * PT2 Energy denominator -231.5714228540188 .. >>>>> [ RES MEM : 24.924679 GB ] [ VIRT MEM : 29.004368 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10716.820500 s ] [ CPU TIME: 756548.158623 s ] <<<<< .. * Number of generators 655359 .. >>>>> [ RES MEM : 24.924679 GB ] [ VIRT MEM : 29.004368 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10716.822416 s ] [ CPU TIME: 756548.296599 s ] <<<<< .. * Number of selectors 655359 * Number of comb teeth 100 * pt2_n_tasks_max 66 * Number of tasks 877470 * Number of fragmented tasks 23577 * Number of threads for PT2 72 * Memory (Gb) 15.63373894963413 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7608967773 0.302E-02 1.2558262586 0.0312357057 2034.9314 5 -231.7595946028 0.189E-02 1.2438826979 0.0311116086 2243.6165 6 -231.7601198300 0.166E-02 1.2464427574 0.0312090974 2460.9174 7 -231.7601670243 0.139E-02 1.2491240556 0.0311380027 2465.8233 8 -231.7603305380 0.125E-02 1.2504221111 0.0311644323 2692.7664 10 -231.7605235530 0.984E-03 1.2502930538 0.0312129790 2728.9887 11 -231.7603545904 0.903E-03 1.2493176088 0.0311779288 3138.5675 12 -231.7605904543 0.857E-03 1.2518535779 0.0312096379 3421.7884 14 -231.7606638056 0.731E-03 1.2514167799 0.0312330372 3599.4065 16 -231.7609999308 0.698E-03 1.2535093652 0.0312948133 3754.4865 18 -231.7607891834 0.622E-03 1.2509429248 0.0312983505 3902.2064 19 -231.7607022846 0.595E-03 1.2501725661 0.0312893266 4197.9004 20 -231.7606887329 0.564E-03 1.2499200088 0.0312891587 4227.9855 21 -231.7606330071 0.539E-03 1.2492909716 0.0312863185 4377.2115 22 -231.7607719120 0.533E-03 1.2498271971 0.0313136856 4408.1514 23 -231.7608104516 0.508E-03 1.2499486349 0.0313168610 4583.2234 24 -231.7607248004 0.494E-03 1.2496039460 0.0312960660 4600.2945 25 -231.7607030230 0.474E-03 1.2499743718 0.0312835701 4732.1257 26 -231.7607307304 0.456E-03 1.2498826993 0.0312958429 4796.2867 27 -231.7607582676 0.439E-03 1.2495721088 0.0313119665 5565.4435 29 -231.7606736676 0.420E-03 1.2487598910 0.0313037885 5659.7495 30 -231.7606865857 0.406E-03 1.2492225773 0.0312960838 5801.6114 32 -231.7608724498 0.385E-03 1.2499955423 0.0313384998 5910.1164 33 -231.7607975277 0.381E-03 1.2491523616 0.0313374961 5954.3712 34 -231.7607348001 0.375E-03 1.2485519006 0.0313276234 6137.3355 35 -231.7608300892 0.376E-03 1.2496477849 0.0313353504 6215.4686 36 -231.7606156384 0.389E-03 1.2482128888 0.0313036792 6422.9496 37 -231.7606257373 0.379E-03 1.2480183027 0.0313090694 6532.4680 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.878658 GB ] [ VIRT MEM : 28.043098 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17252.757904 s ] [ CPU TIME: 1225478.500626 s ] <<<<< .. * Number of generators 655359 .. >>>>> [ RES MEM : 23.878658 GB ] [ VIRT MEM : 28.043098 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17252.759736 s ] [ CPU TIME: 1225478.631595 s ] <<<<< .. * Number of selectors 655359 * 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 0.8118714836238262 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.57142285 # PT2 -0.18920288 0.00037864 # rPT2 -0.18345895 0.00036715 # # E+PT2 -231.76062574 0.00037864 # E+rPT2 -231.75488181 0.00036715 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 4.227505890074226E-003 E = -231.571422854019 Variance = 1.24801830270783 PT norm = 0.176943689925208 PT2 = -0.189202883269380 rPT2 = -0.183458954141320 E+PT2 = -231.760625737288 +/- 3.786449250238415E-004 E+rPT2 = -231.754881808160 +/- 3.671498062579193E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.786299746308 Vee = 278.958341118877 Vecp = 0.000000000000000E+000 T = 231.376716798873 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2007 -231.79440682 -0.2306 -231.77860953 -0.2718 -231.77765756 -0.3247 -231.77961694 -0.3862 -231.78254069 -0.4516 -231.78593289 -0.5147 -231.78944893 =========== =================== * Number of unique beta determinants 158232 * Number of unique alpha determinants 158539 .. >>>>> [ RES MEM : 24.137714 GB ] [ VIRT MEM : 28.511261 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17461.739435 s ] [ CPU TIME: 1239869.493957 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) 2.461897090077400 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.5714228999 0.004228 0.253E-02 2 -231.5844261053 0.004589 0.303E-03 3 -231.5849679921 0.004751 0.607E-04 4 -231.5851232325 0.004958 0.235E-04 5 -231.5851743113 0.005029 0.188E-05 6 -231.5851805312 0.005036 0.258E-06 7 -231.5851813894 0.005032 0.411E-07 8 -231.5851815035 0.005017 0.667E-08 9 -231.5851815208 0.005011 0.113E-08 10 -231.5851815242 0.005010 0.191E-09 11 -231.5851815248 0.005010 0.266E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 25.582821 GB ] [ VIRT MEM : 30.128593 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19739.241125 s ] [ CPU TIME: 1396394.696021 s ] <<<<< .. .. >>>>> [ RES MEM : 24.293777 GB ] [ VIRT MEM : 28.662273 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19739.388632 s ] [ CPU TIME: 1396400.766175 s ] <<<<< .. * Energy of state 1 -231.5851815247846 * S^2 of state 1 0.5009993143395500E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.770283 GB ] [ VIRT MEM : 27.998951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19763.337026 s ] [ CPU TIME: 1396740.375650 s ] <<<<< .. * Number of generators 1310715 .. >>>>> [ RES MEM : 23.770283 GB ] [ VIRT MEM : 27.998951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19763.340363 s ] [ CPU TIME: 1396740.615598 s ] <<<<< .. * Number of selectors 1310715 * Number of comb teeth 100 * pt2_n_tasks_max 132 * PT2 Energy denominator -231.5851815247846 .. >>>>> [ RES MEM : 24.198162 GB ] [ VIRT MEM : 28.429626 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19764.339612 s ] [ CPU TIME: 1396796.949124 s ] <<<<< .. * Number of generators 1310715 .. >>>>> [ RES MEM : 24.198162 GB ] [ VIRT MEM : 28.429626 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19764.342890 s ] [ CPU TIME: 1396797.184452 s ] <<<<< .. * Number of selectors 1310715 * Number of comb teeth 100 * pt2_n_tasks_max 132 * Number of tasks 1691439 * Number of fragmented tasks 25803 * Number of threads for PT2 72 * Memory (Gb) 31.23008696008474 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7656753381 0.264E-02 1.2058920849 0.0294326536 3119.1167 4 -231.7657983160 0.173E-02 1.2063596650 0.0294155423 3152.4048 5 -231.7655831175 0.133E-02 1.2078794579 0.0293046773 3403.1848 6 -231.7648892218 0.130E-02 1.1998310809 0.0292649962 4032.5738 7 -231.7641397157 0.137E-02 1.1936614463 0.0291775719 4150.2618 8 -231.7635746710 0.132E-02 1.1893905486 0.0290953063 4504.2530 9 -231.7635223973 0.118E-02 1.1903435304 0.0290600071 4637.5571 10 -231.7633512940 0.107E-02 1.1895875537 0.0290303523 4643.2857 11 -231.7636142858 0.998E-03 1.1908429647 0.0290860655 4766.8398 12 -231.7635610575 0.910E-03 1.1914086599 0.0290600993 5326.5668 13 -231.7628323026 0.112E-02 1.1874582165 0.0289322724 6187.5952 15 -231.7623805756 0.107E-02 1.1833128326 0.0288743719 6437.2688 19 -231.7623304835 0.877E-03 1.1831133072 0.0288670202 6648.0176 20 -231.7621611116 0.848E-03 1.1820974510 0.0288350631 7096.4358 22 -231.7619899329 0.790E-03 1.1814049693 0.0287992310 7338.4554 23 -231.7618513534 0.768E-03 1.1803068300 0.0287901472 8794.3178 29 -231.7617330662 0.705E-03 1.1804394206 0.0287449701 11089.3389 37 -231.7619113788 0.672E-03 1.1809173023 0.0287892992 11632.3597 43 -231.7620220792 0.586E-03 1.1816423852 0.0288034366 12273.9230 47 -231.7619512660 0.547E-03 1.1813799514 0.0287857721 12339.4193 48 -231.7620170030 0.539E-03 1.1820668405 0.0287909241 12383.6350 49 -231.7620916777 0.534E-03 1.1822948254 0.0288087320 12451.6928 50 -231.7621552011 0.527E-03 1.1825480789 0.0288227491 12935.7769 51 -231.7622135430 0.519E-03 1.1826366242 0.0288399790 12958.5736 52 -231.7621946553 0.499E-03 1.1825611632 0.0288330894 13057.6048 53 -231.7621926786 0.490E-03 1.1827126865 0.0288295070 13087.4578 54 -231.7621513961 0.482E-03 1.1823894909 0.0288243010 13482.3498 55 -231.7621148449 0.475E-03 1.1819293819 0.0288228764 13872.2979 59 -231.7621412790 0.447E-03 1.1818464227 0.0288323912 13984.8170 60 -231.7621439795 0.440E-03 1.1820224196 0.0288298105 14001.9688 61 -231.7620313033 0.447E-03 1.1810776732 0.0288169260 14066.8888 62 -231.7620832848 0.443E-03 1.1812460235 0.0288296505 14186.8148 63 -231.7621227695 0.437E-03 1.1816900824 0.0288322451 14848.7027 68 -231.7621039084 0.412E-03 1.1819377010 0.0288206950 14905.7939 69 -231.7622355862 0.427E-03 1.1827388674 0.0288432311 15360.5497 71 -231.7620962340 0.426E-03 1.1817576795 0.0288217773 15579.9108 72 -231.7621431572 0.423E-03 1.1820963110 0.0288277461 16058.6578 77 -231.7623949744 0.404E-03 1.1834338868 0.0288745035 16172.6488 78 -231.7624046359 0.399E-03 1.1835069146 0.0288763051 16250.3070 79 -231.7624243354 0.394E-03 1.1837029822 0.0288785000 16703.1278 82 -231.7623819129 0.385E-03 1.1835870732 0.0288677123 16777.8658 83 -231.7623586756 0.381E-03 1.1834766338 0.0288630678 16955.3898 84 -231.7624050333 0.379E-03 1.1836590980 0.0288741895 17002.4897 85 -231.7624054628 0.375E-03 1.1837716211 0.0288712364 17041.4708 86 -231.7624399279 0.372E-03 1.1839839002 0.0288781777 17473.3208 87 -231.7624134250 0.369E-03 1.1839035833 0.0288720321 17878.1111 91 -231.7623041859 0.366E-03 1.1830009971 0.0288574265 18257.1578 94 -231.7623193309 0.353E-03 1.1832579373 0.0288567479 18431.1338 95 -231.7623038634 0.349E-03 1.1831000045 0.0288557524 18441.7448 96 -231.7622851325 0.346E-03 1.1830720610 0.0288497749 18508.5057 97 -231.7622621053 0.343E-03 1.1830012026 0.0288442881 18840.7410 99 -231.7622233370 0.339E-03 1.1827277676 0.0288387473 18851.6877 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 26.007175 GB ] [ VIRT MEM : 30.053322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38622.831118 s ] [ CPU TIME: 2748848.051270 s ] <<<<< .. * Number of generators 1310715 .. >>>>> [ RES MEM : 26.007175 GB ] [ VIRT MEM : 30.053322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38622.834486 s ] [ CPU TIME: 2748848.286775 s ] <<<<< .. * Number of selectors 1310715 * 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 0.8239702519390905 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.58518152 # PT2 -0.17704181 0.00033855 # rPT2 -0.17207926 0.00032906 # # E+PT2 -231.76222334 0.00033855 # E+rPT2 -231.75726079 0.00032906 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 5.009993143395500E-003 E = -231.585181524785 Variance = 1.18272776756206 PT norm = 0.169819749363197 PT2 = -0.177041812256731 rPT2 = -0.172079261911409 E+PT2 = -231.762223337041 +/- 3.385466473491381E-004 E+rPT2 = -231.757260786696 +/- 3.290570541265289E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.786955759652 Vee = 278.929965235948 Vecp = 0.000000000000000E+000 T = 231.391990024379 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1835 -231.79323477 -0.2007 -231.79395051 -0.2306 -231.78252669 -0.2718 -231.77999715 -0.3247 -231.78076288 -0.3862 -231.78289504 -0.4516 -231.78570488 =========== =================== * Number of unique beta determinants 300265 * Number of unique alpha determinants 302499 .. >>>>> [ RES MEM : 26.597687 GB ] [ VIRT MEM : 31.216873 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39180.098607 s ] [ CPU TIME: 2785981.190767 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) 4.857137009501457 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.5851815301 0.005010 0.202E-02 2 -231.5949887976 0.006064 0.266E-03 3 -231.5953496651 0.006245 0.479E-04 4 -231.5954678857 0.006463 0.138E-04 5 -231.5955087334 0.006565 0.166E-05 6 -231.5955146735 0.006574 0.360E-06 7 -231.5955158139 0.006577 0.855E-07 8 -231.5955160563 0.006566 0.153E-07 9 -231.5955161027 0.006561 0.235E-08 10 -231.5955161096 0.006560 0.301E-09 11 -231.5955161105 0.006560 0.389E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 29.462208 GB ] [ VIRT MEM : 34.422878 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45276.552869 s ] [ CPU TIME: 3192033.865211 s ] <<<<< .. .. >>>>> [ RES MEM : 26.884109 GB ] [ VIRT MEM : 31.491714 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45276.872455 s ] [ CPU TIME: 3192040.341314 s ] <<<<< .. * Energy of state 1 -231.5955161104563 * S^2 of state 1 0.6559591121113945E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.936596 GB ] [ VIRT MEM : 30.186245 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45328.996603 s ] [ CPU TIME: 3192669.248687 s ] <<<<< .. * Number of generators 2621390 .. >>>>> [ RES MEM : 25.936596 GB ] [ VIRT MEM : 30.186245 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45329.002906 s ] [ CPU TIME: 3192669.701769 s ] <<<<< .. * Number of selectors 2621390 * Number of comb teeth 100 * pt2_n_tasks_max 263 * PT2 Energy denominator -231.5955161104563 .. >>>>> [ RES MEM : 27.018387 GB ] [ VIRT MEM : 31.269272 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45331.109704 s ] [ CPU TIME: 3192758.340992 s ] <<<<< .. * Number of generators 2621390 .. >>>>> [ RES MEM : 27.018387 GB ] [ VIRT MEM : 31.269272 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45331.115487 s ] [ CPU TIME: 3192758.346702 s ] <<<<< .. * Number of selectors 2621390 * Number of comb teeth 100 * pt2_n_tasks_max 263 * Number of tasks 3283840 * Number of fragmented tasks 27532 * Number of threads for PT2 72 * Memory (Gb) 62.42274520285427 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7643227316 0.307E-02 1.1515499504 0.0269744266 4989.9364 4 -231.7644563128 0.211E-02 1.1498758880 0.0270389350 5615.3883 6 -231.7644560030 0.132E-02 1.1489611585 0.0270293688 5825.1772 7 -231.7640246130 0.119E-02 1.1480749786 0.0269116908 6326.2363 8 -231.7634225729 0.120E-02 1.1441261000 0.0268233998 7743.9042 11 -231.7624517868 0.101E-02 1.1354976410 0.0267013731 7839.5424 12 -231.7625807665 0.931E-03 1.1347188906 0.0267508762 8661.4234 13 -231.7630719053 0.991E-03 1.1380261341 0.0268344420 8712.9436 14 -231.7634909314 0.101E-02 1.1399760633 0.0269206129 9427.1278 15 -231.7637033365 0.963E-03 1.1412984459 0.0269611635 9475.9672 16 -231.7633639683 0.963E-03 1.1386119820 0.0269122979 9655.8973 17 -231.7634808900 0.912E-03 1.1389189029 0.0269394392 9738.4125 18 -231.7634748927 0.859E-03 1.1387648037 0.0269408336 10737.1722 19 -231.7634421690 0.812E-03 1.1380968579 0.0269541968 11464.9033 22 -231.7635820117 0.800E-03 1.1384091597 0.0269870241 11559.9152 23 -231.7635294235 0.766E-03 1.1373865845 0.0269962178 12120.8622 25 -231.7633057309 0.720E-03 1.1360458903 0.0269488706 12828.6693 27 -231.7636611174 0.793E-03 1.1385900716 0.0269934144 12976.7393 28 -231.7636386346 0.764E-03 1.1382293056 0.0269906289 13617.8194 29 -231.7636846402 0.738E-03 1.1386063120 0.0269932538 14359.0893 30 -231.7636309405 0.715E-03 1.1385668140 0.0269764669 14685.9533 31 -231.7636240640 0.691E-03 1.1382708377 0.0269786103 14720.3913 32 -231.7634214021 0.681E-03 1.1370768896 0.0269429840 15153.5882 33 -231.7635279958 0.668E-03 1.1380554883 0.0269529361 15968.0562 35 -231.7637534171 0.679E-03 1.1396826225 0.0269875006 16109.4894 36 -231.7637735736 0.660E-03 1.1400155335 0.0269880160 16593.0563 38 -231.7639084056 0.650E-03 1.1406508043 0.0270126171 16846.2178 39 -231.7640340545 0.645E-03 1.1416065567 0.0270290348 17048.9023 40 -231.7640935852 0.632E-03 1.1421297163 0.0270336577 17514.9913 41 -231.7640847721 0.616E-03 1.1422574813 0.0270269536 18044.1485 42 -231.7639843899 0.609E-03 1.1417030530 0.0270076801 18335.5633 43 -231.7638710107 0.624E-03 1.1406897319 0.0269970251 18964.6622 45 -231.7638722735 0.607E-03 1.1407866479 0.0269991586 19039.4242 47 -231.7638562183 0.603E-03 1.1408274807 0.0269917535 20262.4262 50 -231.7637480525 0.570E-03 1.1401403933 0.0269718048 20354.9272 51 -231.7637279186 0.556E-03 1.1399939913 0.0269689100 20681.7991 52 -231.7635553688 0.572E-03 1.1387966256 0.0269435549 20848.4513 54 -231.7635061893 0.555E-03 1.1384966362 0.0269331540 23094.2532 59 -231.7636444457 0.518E-03 1.1396946443 0.0269459450 23294.4323 64 -231.7634072004 0.477E-03 1.1386276695 0.0268961911 24188.4832 71 -231.7633773791 0.430E-03 1.1385124851 0.0268887317 24291.9108 72 -231.7634351877 0.428E-03 1.1390873918 0.0268945964 24870.2364 75 -231.7634765093 0.411E-03 1.1393173019 0.0269002939 24974.1823 76 -231.7634210523 0.409E-03 1.1389559265 0.0268907525 25326.6353 77 -231.7634217781 0.404E-03 1.1390546259 0.0268891477 25507.2833 78 -231.7634785583 0.403E-03 1.1394836136 0.0268973631 25935.1033 79 -231.7635216932 0.400E-03 1.1396746068 0.0269083370 26905.9443 83 -231.7637111893 0.396E-03 1.1408900287 0.0269397181 27474.8725 86 -231.7637047811 0.391E-03 1.1407621214 0.0269408561 27866.7493 88 -231.7637741615 0.385E-03 1.1410156405 0.0269567324 28956.4131 94 -231.7637768009 0.372E-03 1.1409560740 0.0269588122 30314.8162 101 -231.7637635355 0.350E-03 1.1407000157 0.0269615709 30374.1924 102 -231.7637350892 0.348E-03 1.1405012439 0.0269569572 30427.7646 103 -231.7637043734 0.346E-03 1.1402562745 0.0269532987 30474.8483 104 -231.7637202565 0.343E-03 1.1402123684 0.0269588346 30853.4123 105 -231.7638120197 0.352E-03 1.1408017704 0.0269733421 31004.9625 106 -231.7637847264 0.349E-03 1.1405396686 0.0269703520 31352.5512 107 -231.7638153109 0.347E-03 1.1406735102 0.0269761327 31438.7646 108 -231.7638192792 0.344E-03 1.1407005043 0.0269767331 31996.8839 112 -231.7637979808 0.346E-03 1.1405078740 0.0269747340 33096.0442 117 -231.7636967028 0.337E-03 1.1397722062 0.0269605937 33713.9102 119 -231.7637169919 0.335E-03 1.1401077356 0.0269593151 34207.4104 120 -231.7636596276 0.337E-03 1.1397110482 0.0269505537 34220.1662 124 -231.7636736591 0.334E-03 1.1398679382 0.0269518359 34582.2617 126 -231.7636745618 0.329E-03 1.1398710708 0.0269525178 34667.3509 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 32.366100 GB ] [ VIRT MEM : 36.188007 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80127.643222 s ] [ CPU TIME: 5687190.248267 s ] <<<<< .. * Number of generators 2621390 .. >>>>> [ RES MEM : 32.366100 GB ] [ VIRT MEM : 36.188007 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80127.649281 s ] [ CPU TIME: 5687190.254257 s ] <<<<< .. * Number of selectors 2621390 * 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 0.8328378091564429 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.59551611 # PT2 -0.16815845 0.00032859 # rPT2 -0.16374511 0.00031997 # # E+PT2 -231.76367456 0.00032859 # E+rPT2 -231.75926122 0.00031997 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 6.559591121113945E-003 E = -231.595516110456 Variance = 1.13987107082904 PT norm = 0.164172220068528 PT2 = -0.168158451322202 rPT2 = -0.163745108367353 E+PT2 = -231.763674561779 +/- 3.285899486378492E-004 E+rPT2 = -231.759261218824 +/- 3.199660577572395E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.794747465589 Vee = 278.909996216003 Vecp = 0.000000000000000E+000 T = 231.409416164590 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1721 -231.79856467 -0.1835 -231.79545367 -0.2007 -231.79479002 -0.2306 -231.78524616 -0.2718 -231.78196275 -0.3247 -231.78194821 -0.3862 -231.78349365 =========== =================== * Number of unique beta determinants 546422 * Number of unique alpha determinants 558864 .. >>>>> [ RES MEM : 34.484791 GB ] [ VIRT MEM : 39.452061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 81636.560876 s ] [ CPU TIME: 5787703.888086 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) 9.503616217523813 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.5955161146 0.006560 0.165E-02 2 -231.6035309819 0.007726 0.174E-03 3 -231.6037628927 0.007876 0.257E-04 4 -231.6038224901 0.008072 0.457E-05 5 -231.6038376912 0.008181 0.846E-06 6 -231.6038402630 0.008179 0.157E-06 7 -231.6038407077 0.008187 0.252E-07 8 -231.6038407993 0.008193 0.502E-08 9 -231.6038408136 0.008197 0.612E-09 10 -231.6038408154 0.008198 0.806E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 39.263504 GB ] [ VIRT MEM : 45.009510 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96781.123577 s ] [ CPU TIME: 6797720.564428 s ] <<<<< .. .. >>>>> [ RES MEM : 34.185364 GB ] [ VIRT MEM : 38.991917 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96781.682979 s ] [ CPU TIME: 6797727.721220 s ] <<<<< .. * Energy of state 1 -231.6038408154422 * S^2 of state 1 0.8197670438503035E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 33.121807 GB ] [ VIRT MEM : 37.104401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96879.081070 s ] [ CPU TIME: 6798916.765590 s ] <<<<< .. * Number of generators 5242657 .. >>>>> [ RES MEM : 33.121807 GB ] [ VIRT MEM : 37.104401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96879.093225 s ] [ CPU TIME: 6798917.638803 s ] <<<<< .. * Number of selectors 5242657 * Number of comb teeth 100 * pt2_n_tasks_max 525 * PT2 Energy denominator -231.6038408154422 .. >>>>> [ RES MEM : 34.995422 GB ] [ VIRT MEM : 38.979420 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96883.832705 s ] [ CPU TIME: 6799091.457283 s ] <<<<< .. * Number of generators 5242657 .. >>>>> [ RES MEM : 34.995422 GB ] [ VIRT MEM : 38.979420 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96883.844364 s ] [ CPU TIME: 6799091.468856 s ] <<<<< .. * Number of selectors 5242657 * Number of comb teeth 100 * pt2_n_tasks_max 525 * Number of tasks 6344037 * Number of fragmented tasks 28638 * Number of threads for PT2 72 * Memory (Gb) 124.8080594405159 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7687792266 0.108E-02 1.1247269140 0.0262552771 7161.4021 4 -231.7674246199 0.181E-02 1.1169410890 0.0259701821 7307.7014 5 -231.7669013207 0.148E-02 1.1149406608 0.0258597927 8497.3224 6 -231.7671856309 0.123E-02 1.1172647427 0.0258912541 10214.4368 7 -231.7671446533 0.100E-02 1.1162385928 0.0258990425 11033.9150 8 -231.7672380126 0.867E-03 1.1171175296 0.0259157976 11133.7671 9 -231.7673821470 0.754E-03 1.1178519895 0.0259308381 11785.7761 10 -231.7663926012 0.122E-02 1.1116437653 0.0257626796 12614.1974 12 -231.7667137586 0.106E-02 1.1164104803 0.0257628415 13696.0435 13 -231.7670590728 0.103E-02 1.1179588160 0.0258291821 14095.3546 14 -231.7671665877 0.959E-03 1.1185185288 0.0258467933 14455.5179 15 -231.7674852457 0.949E-03 1.1202647772 0.0259084951 15772.3515 18 -231.7669360945 0.880E-03 1.1186887330 0.0257856880 16438.1472 19 -231.7669526808 0.842E-03 1.1192563475 0.0257745127 17325.4422 20 -231.7668911349 0.801E-03 1.1188510556 0.0257630308 18007.9712 21 -231.7669713370 0.766E-03 1.1194565799 0.0257703433 18249.2742 22 -231.7668169660 0.746E-03 1.1182361772 0.0257472996 18878.3270 23 -231.7667183925 0.720E-03 1.1177159123 0.0257325436 19372.0971 24 -231.7667134350 0.689E-03 1.1177845431 0.0257304463 21361.6913 27 -231.7667806890 0.656E-03 1.1195812563 0.0257215827 21839.4121 28 -231.7666626059 0.643E-03 1.1189984293 0.0256976443 22126.0381 29 -231.7663192979 0.711E-03 1.1165051705 0.0256538146 22912.0349 30 -231.7664606746 0.701E-03 1.1170616068 0.0256869392 24162.7361 32 -231.7666058946 0.667E-03 1.1171023643 0.0257347380 24483.7542 33 -231.7665337367 0.650E-03 1.1166334689 0.0257196856 24886.0052 34 -231.7663740443 0.651E-03 1.1153733082 0.0257013824 26160.4321 36 -231.7663959942 0.626E-03 1.1156125383 0.0256954291 26425.0651 37 -231.7663465872 0.611E-03 1.1151562453 0.0256902834 26785.8892 38 -231.7664027777 0.597E-03 1.1157163241 0.0256923840 27078.3360 39 -231.7662363801 0.605E-03 1.1143795383 0.0256715244 27273.6970 40 -231.7661604758 0.566E-03 1.1137915862 0.0256631807 27759.4831 41 -231.7660447542 0.564E-03 1.1130019167 0.0256451219 28944.7205 42 -231.7659996343 0.553E-03 1.1126594700 0.0256389785 29054.5069 43 -231.7657729000 0.586E-03 1.1111006311 0.0256067748 30358.0794 45 -231.7659381024 0.567E-03 1.1124961486 0.0256275056 30666.9611 47 -231.7658628716 0.546E-03 1.1120579819 0.0256160312 31169.7580 48 -231.7658105664 0.537E-03 1.1118118582 0.0256059949 32269.2401 50 -231.7656901654 0.538E-03 1.1111838022 0.0255866636 32459.3811 51 -231.7655980410 0.535E-03 1.1105839874 0.0255717549 33058.0771 52 -231.7655009081 0.534E-03 1.1099977519 0.0255576702 33290.5852 53 -231.7654483210 0.526E-03 1.1095208817 0.0255534550 33589.0911 54 -231.7654335906 0.516E-03 1.1094790942 0.0255516701 34064.1662 55 -231.7654745973 0.508E-03 1.1099286070 0.0255537738 34820.1812 56 -231.7653932340 0.508E-03 1.1094456756 0.0255387394 36186.3810 59 -231.7653518257 0.484E-03 1.1091913875 0.0255334380 36822.5622 63 -231.7654866275 0.464E-03 1.1102567365 0.0255482139 37118.4153 64 -231.7654056581 0.464E-03 1.1095679211 0.0255384624 37354.8812 67 -231.7653386995 0.447E-03 1.1090711122 0.0255294441 37464.0901 68 -231.7653571210 0.441E-03 1.1090909002 0.0255345723 38926.4279 70 -231.7655006995 0.447E-03 1.1099725029 0.0255573056 40445.4310 77 -231.7654318723 0.422E-03 1.1092970225 0.0255525682 41132.6635 78 -231.7654591658 0.418E-03 1.1094198117 0.0255577618 41258.5311 79 -231.7654747424 0.413E-03 1.1095858676 0.0255582464 43330.4461 83 -231.7655775517 0.407E-03 1.1108387995 0.0255587571 43599.9331 86 -231.7657276695 0.409E-03 1.1115883925 0.0255864821 44062.0893 87 -231.7657165347 0.404E-03 1.1115666411 0.0255837181 44598.3660 88 -231.7657000842 0.400E-03 1.1116895755 0.0255773637 45979.5332 90 -231.7658077306 0.403E-03 1.1122339120 0.0255997643 46554.9447 96 -231.7656907214 0.411E-03 1.1112163541 0.0255863215 46691.9131 97 -231.7656389556 0.410E-03 1.1108930959 0.0255781943 47050.0002 98 -231.7656164189 0.406E-03 1.1107704293 0.0255747263 47404.1912 100 -231.7656327944 0.401E-03 1.1107993104 0.0255790024 47745.1991 102 -231.7655842946 0.394E-03 1.1104012076 0.0255723857 48176.5516 103 -231.7655566559 0.391E-03 1.1103149079 0.0255655807 48433.7121 104 -231.7655218630 0.389E-03 1.1101478816 0.0255586983 48878.8970 105 -231.7655030246 0.386E-03 1.1100592509 0.0255549594 49416.5051 106 -231.7655095174 0.382E-03 1.1101001340 0.0255556628 50834.1639 108 -231.7654351235 0.381E-03 1.1096563069 0.0255442959 52277.7578 116 -231.7653933015 0.362E-03 1.1094904013 0.0255403181 52874.5570 117 -231.7653849397 0.359E-03 1.1094146584 0.0255394649 53017.8634 119 -231.7653441686 0.356E-03 1.1091041575 0.0255343419 53181.6272 121 -231.7653685694 0.352E-03 1.1094202244 0.0255339969 54848.6954 126 -231.7653551206 0.341E-03 1.1091604950 0.0255365284 55359.6912 128 -231.7652761837 0.340E-03 1.1086160782 0.0255255348 55523.9441 130 -231.7652661904 0.335E-03 1.1085168056 0.0255238221 55649.0402 131 -231.7652797653 0.333E-03 1.1086213970 0.0255256745 56148.8571 132 -231.7653420773 0.336E-03 1.1091005279 0.0255334171 56339.9401 133 -231.7653921132 0.337E-03 1.1093562168 0.0255434155 57609.8180 135 -231.7653714087 0.329E-03 1.1091507749 0.0255422342 57614.8012 138 -231.7653256461 0.325E-03 1.1088616751 0.0255341276 57828.4781 139 -231.7653737931 0.326E-03 1.1091154945 0.0255430989 60155.4081 147 -231.7654740690 0.313E-03 1.1098084821 0.0255574441 60815.5493 148 -231.7654455856 0.312E-03 1.1095537577 0.0255541229 60838.4962 150 -231.7654314133 0.311E-03 1.1093037079 0.0255558321 62044.6561 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 46.675247 GB ] [ VIRT MEM : 50.428413 GB ] <<<<< .. .. >>>>> [ WALL TIME: 158953.887064 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 5242657 .. >>>>> [ RES MEM : 46.675247 GB ] [ VIRT MEM : 50.428413 GB ] <<<<< .. .. >>>>> [ WALL TIME: 158953.898212 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 5242657 * 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 0.8395251194241186 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.60384082 # PT2 -0.16155861 0.00030768 # rPT2 -0.15753362 0.00030001 # # E+PT2 -231.76539942 0.00030768 # E+rPT2 -231.76137443 0.00030001 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 8.197670438503035E-003 E = -231.603840815442 Variance = 1.10910293368946 PT norm = 0.159843833819585 PT2 = -0.161558607659717 rPT2 = -0.157533615710982 E+PT2 = -231.765399423102 +/- 3.076786119000006E-004 E+rPT2 = -231.761374431153 +/- 3.000132577995015E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.800350108347 Vee = 278.892818463955 Vecp = 0.000000000000000E+000 T = 231.423871854411 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1637 -231.81496895 -0.1721 -231.80541815 -0.1835 -231.79981158 -0.2007 -231.79723612 -0.2306 -231.78807382 -0.2718 -231.78406750 -0.3247 -231.78336172 =========== =================== * Number of unique beta determinants 996435 * Number of unique alpha determinants 1000807 .. >>>>> [ RES MEM : 49.873051 GB ] [ VIRT MEM : 55.991383 GB ] <<<<< .. .. >>>>> [ WALL TIME: 163360.855640 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10485760 * Number of threads for diagonalization 72 * Memory(Gb) 18.47353953123093 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.6038408158 0.008198 0.148E-02 2 -231.6110613514 0.009311 0.143E-03 3 -231.6112584412 0.009406 0.203E-04 4 -231.6113010677 0.009542 0.267E-05 5 -231.6113100410 0.009592 0.667E-06 6 -231.6113118923 0.009579 0.157E-06 7 -231.6113123601 0.009571 0.264E-07 8 -231.6113124450 0.009565 0.453E-08 9 -231.6113124591 0.009564 0.961E-09 10 -231.6113124630 0.009563 0.303E-09 11 -231.6113124641 0.009563 0.578E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 61.090260 GB ] [ VIRT MEM : 68.617275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211702.389076 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 50.465347 GB ] [ VIRT MEM : 56.584057 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211703.677330 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -231.6113124640632 * S^2 of state 1 0.9562767454548848E-02 * Saved determinants 10485760 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 48.693352 GB ] [ VIRT MEM : 53.130135 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211899.898595 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 10484773 .. >>>>> [ RES MEM : 48.693352 GB ] [ VIRT MEM : 53.130135 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211899.921754 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 10484773 * Number of comb teeth 100 * pt2_n_tasks_max 870 * PT2 Energy denominator -231.6113124640632 .. >>>>> [ RES MEM : 52.347298 GB ] [ VIRT MEM : 56.782001 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211909.932769 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 10484773 .. >>>>> [ RES MEM : 52.347298 GB ] [ VIRT MEM : 56.782001 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211909.954716 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 10484773 * Number of comb teeth 100 * pt2_n_tasks_max 870 * Number of tasks 12128033 * Number of fragmented tasks 29373 * Number of threads for PT2 33 * Memory (Gb) 115.4720252517983 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7636618017 0.261E-02 1.0586464317 0.0238027678 13742.3154 4 -231.7633489607 0.188E-02 1.0578737670 0.0237276982 16649.4724 5 -231.7642285152 0.171E-02 1.0647854790 0.0238357997 17743.0055 6 -231.7647947936 0.150E-02 1.0718998347 0.0238512840 19787.6942 7 -231.7649289862 0.128E-02 1.0723023564 0.0238762480 21639.9320 8 -231.7652557071 0.116E-02 1.0748236588 0.0239257589 23760.7185 9 -231.7650924707 0.104E-02 1.0729482094 0.0239378107 25465.0676 10 -231.7652200819 0.934E-03 1.0733231288 0.0239715013 25961.4155 11 -231.7652835425 0.845E-03 1.0741069362 0.0239703750 27438.0497 12 -231.7653913016 0.770E-03 1.0739913325 0.0240089308 29239.8324 13 -231.7657384424 0.791E-03 1.0760241909 0.0240824477 30715.6019 14 -231.7656785061 0.733E-03 1.0755536851 0.0240729848 31842.4912 15 -231.7659093536 0.721E-03 1.0768819960 0.0241045544 33155.4470 16 -231.7658939077 0.674E-03 1.0767541155 0.0241138923 34284.8284 17 -231.7662576584 0.729E-03 1.0786912505 0.0241745948 34426.7141 18 -231.7664777123 0.722E-03 1.0806072847 0.0242000230 35881.9200 19 -231.7662544247 0.719E-03 1.0795430689 0.0241586264 37606.5745 20 -231.7664528544 0.710E-03 1.0806529134 0.0241935523 39651.0898 21 -231.7665201112 0.679E-03 1.0813534620 0.0241994438 39883.3038 22 -231.7662944744 0.699E-03 1.0798106885 0.0241648705 40847.1557 23 -231.7665402648 0.712E-03 1.0816108733 0.0241967753 41626.2884 24 -231.7666875599 0.698E-03 1.0821330208 0.0242286877 43042.2173 25 -231.7668670365 0.693E-03 1.0834257453 0.0242540951 44101.2355 26 -231.7665552984 0.736E-03 1.0815901531 0.0242048467 44486.6164 27 -231.7667277477 0.729E-03 1.0821695033 0.0242414123 45977.4709 28 -231.7665994277 0.714E-03 1.0805704084 0.0242378093 47509.3986 29 -231.7666318976 0.692E-03 1.0805569865 0.0242490509 49296.3094 30 -231.7667794787 0.685E-03 1.0813071747 0.0242772124 50510.7150 31 -231.7665598158 0.698E-03 1.0796883008 0.0242475658 51906.6655 32 -231.7665684434 0.676E-03 1.0794710122 0.0242576508 53200.8455 33 -231.7663503058 0.686E-03 1.0773439106 0.0242409006 54120.7772 34 -231.7662933311 0.668E-03 1.0773687956 0.0242221226 55739.9574 35 -231.7664862207 0.677E-03 1.0783066878 0.0242585884 56728.1242 36 -231.7665462050 0.660E-03 1.0784024592 0.0242723850 57530.9741 37 -231.7664185037 0.646E-03 1.0773981333 0.0242581213 58313.7763 38 -231.7666331556 0.665E-03 1.0787603186 0.0242924457 58728.2353 39 -231.7666492794 0.648E-03 1.0790769483 0.0242936179 59790.8720 40 -231.7666162664 0.632E-03 1.0785973316 0.0242925737 60574.0192 41 -231.7666063934 0.617E-03 1.0784827515 0.0242917546 61893.8390 42 -231.7666842572 0.607E-03 1.0791819517 0.0242992860 63115.3742 43 -231.7665319583 0.610E-03 1.0786817444 0.0242625396 65107.6944 44 -231.7665655089 0.597E-03 1.0787526795 0.0242718157 65256.0074 45 -231.7667039734 0.600E-03 1.0797533746 0.0242931888 66459.0389 46 -231.7666442341 0.590E-03 1.0795836703 0.0242794986 66670.1772 47 -231.7665179850 0.591E-03 1.0789099481 0.0242557313 68034.6501 48 -231.7664122341 0.588E-03 1.0781791012 0.0242410063 68747.7237 49 -231.7664332387 0.570E-03 1.0785646065 0.0242365203 69654.7555 50 -231.7663212899 0.570E-03 1.0776963854 0.0242226480 71376.0677 51 -231.7663889581 0.563E-03 1.0781333892 0.0242353996 71494.2004 52 -231.7663501302 0.553E-03 1.0777511336 0.0242308429 72972.2870 54 -231.7664273603 0.525E-03 1.0779664041 0.0242499302 74279.1271 55 -231.7663196508 0.526E-03 1.0772228484 0.0242341092 74769.5659 56 -231.7663240303 0.517E-03 1.0774097508 0.0242334268 75255.8545 57 -231.7664326174 0.519E-03 1.0780267750 0.0242530823 75634.5944 58 -231.7664326080 0.510E-03 1.0780612463 0.0242519368 76494.5770 59 -231.7664699669 0.503E-03 1.0783243300 0.0242567731 78454.0248 62 -231.7666378601 0.502E-03 1.0793466230 0.0242820646 78518.8626 63 -231.7667327514 0.503E-03 1.0799392708 0.0242974984 79802.2513 64 -231.7666564093 0.501E-03 1.0797016125 0.0242789299 80466.0893 67 -231.7666807567 0.480E-03 1.0796645912 0.0242856604 81260.5895 68 -231.7667171067 0.465E-03 1.0798252874 0.0242928569 81637.6455 69 -231.7667689811 0.461E-03 1.0800616685 0.0243016255 82704.4653 70 -231.7668631317 0.464E-03 1.0806581345 0.0243168366 83660.8526 71 -231.7667795147 0.465E-03 1.0803571482 0.0243000026 83968.4064 72 -231.7667270943 0.462E-03 1.0798325730 0.0242945774 85364.6163 74 -231.7667254125 0.456E-03 1.0796779132 0.0242983963 86130.4467 75 -231.7667681372 0.453E-03 1.0800609098 0.0243027375 86322.7922 76 -231.7667910290 0.448E-03 1.0802632965 0.0243058822 86871.2840 77 -231.7668472242 0.445E-03 1.0805510530 0.0243163090 88009.0313 78 -231.7668319134 0.440E-03 1.0804764527 0.0243123652 88936.7128 79 -231.7668050330 0.435E-03 1.0803851411 0.0243073987 90417.4440 81 -231.7668379263 0.426E-03 1.0804423741 0.0243132960 90546.3769 82 -231.7668067380 0.422E-03 1.0800859983 0.0243111302 91332.2551 83 -231.7668083450 0.414E-03 1.0801197656 0.0243105902 92996.4192 85 -231.7668147749 0.405E-03 1.0802866459 0.0243109718 93189.9622 86 -231.7668315669 0.401E-03 1.0802773556 0.0243144699 93734.9334 87 -231.7668966989 0.402E-03 1.0808406195 0.0243219975 94886.0259 88 -231.7668543452 0.399E-03 1.0806774318 0.0243134657 95551.0245 90 -231.7668450555 0.391E-03 1.0806466308 0.0243108728 96816.1294 92 -231.7668218421 0.379E-03 1.0807726999 0.0243000617 97499.3761 93 -231.7668101382 0.375E-03 1.0807569546 0.0242970148 98065.4308 94 -231.7668475653 0.373E-03 1.0809450346 0.0243042967 98197.8109 95 -231.7668019829 0.372E-03 1.0805500377 0.0242989246 98565.8283 96 -231.7668371604 0.370E-03 1.0808813149 0.0243011732 99470.8459 97 -231.7668163943 0.366E-03 1.0806162478 0.0243008733 ********** 98 -231.7668930770 0.364E-03 1.0811838871 0.0243115988 ********** 99 -231.7668910952 0.360E-03 1.0811569371 0.0243120562 ********** 100 -231.7670062009 0.375E-03 1.0817157349 0.0243348863 ********** 101 -231.7670454235 0.373E-03 1.0820521289 0.0243398464 ********** 103 -231.7671341297 0.371E-03 1.0825701646 0.0243553467 ********** 104 -231.7671775164 0.370E-03 1.0827905389 0.0243632224 ********** 105 -231.7672072318 0.368E-03 1.0830055626 0.0243684521 ********** 106 -231.7672681637 0.369E-03 1.0833191799 0.0243799255 ********** 108 -231.7672352619 0.368E-03 1.0829708635 0.0243769179 ********** 110 -231.7671763344 0.364E-03 1.0825583279 0.0243674809 ********** 111 -231.7671853030 0.360E-03 1.0825960645 0.0243694316 ********** 112 -231.7671780772 0.357E-03 1.0826419051 0.0243677385 ********** 114 -231.7671826817 0.351E-03 1.0826064934 0.0243698785 ********** 115 -231.7671249407 0.353E-03 1.0820666445 0.0243643209 ********** 116 -231.7670656977 0.355E-03 1.0817171270 0.0243546722 ********** 117 -231.7670576709 0.352E-03 1.0817666847 0.0243519782 ********** 119 -231.7670165778 0.348E-03 1.0814721077 0.0243459297 ********** 120 -231.7669913575 0.346E-03 1.0814644518 0.0243388138 ********** 121 -231.7670355698 0.346E-03 1.0818955321 0.0243433248 ********** 123 -231.7670315291 0.342E-03 1.0819642949 0.0243397252 ********** 124 -231.7670868883 0.339E-03 1.0824511577 0.0243453562 ********** 125 -231.7671345106 0.339E-03 1.0828441125 0.0243517744 ********** 126 -231.7671492329 0.337E-03 1.0830304809 0.0243531239 ********** 127 -231.7671383290 0.335E-03 1.0829992668 0.0243505852 ********** 128 -231.7671450619 0.332E-03 1.0830169903 0.0243517758 ********** 129 -231.7671879156 0.332E-03 1.0832351461 0.0243595796 ********** 130 -231.7672452698 0.335E-03 1.0835812360 0.0243694409 ********** 131 -231.7672561606 0.332E-03 1.0836528367 0.0243704554 ********** 132 -231.7672130779 0.333E-03 1.0832747964 0.0243650095 ********** 133 -231.7671630020 0.334E-03 1.0828782251 0.0243581659 ********** 136 -231.7670480668 0.331E-03 1.0822113607 0.0243378201 ********** 137 -231.7670698935 0.329E-03 1.0823386253 0.0243410894 ********** 138 -231.7671053339 0.329E-03 1.0825303967 0.0243470433 ********** 139 -231.7671328002 0.327E-03 1.0827034640 0.0243518305 ********** 140 -231.7671426550 0.325E-03 1.0828468352 0.0243516269 ********** 143 -231.7671215489 0.331E-03 1.0827142170 0.0243479394 ********** 144 -231.7671520190 0.331E-03 1.0827829287 0.0243559049 ********** 145 -231.7671855824 0.327E-03 1.0829283073 0.0243624846 ********** 146 -231.7671907169 0.325E-03 1.0829903649 0.0243633699 ********** 147 -231.7671578280 0.325E-03 1.0828332062 0.0243571348 ********** 148 -231.7671737631 0.323E-03 1.0829633167 0.0243586130 ********** 149 -231.7671697837 0.321E-03 1.0827958805 0.0243610583 ********** 150 -231.7671472033 0.319E-03 1.0827085409 0.0243562401 ********** 152 -231.7671026365 0.317E-03 1.0825351051 0.0243471827 ********** 153 -231.7671391741 0.317E-03 1.0827652790 0.0243538535 ********** 154 -231.7671337653 0.315E-03 1.0828056977 0.0243519722 ********** 155 -231.7671490235 0.313E-03 1.0828899243 0.0243544620 ********** 156 -231.7670908630 0.317E-03 1.0824406970 0.0243459004 ********** 157 -231.7671033072 0.312E-03 1.0827597955 0.0243403118 ********** 158 -231.7671173849 0.310E-03 1.0828428251 0.0243425981 ********** ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 41.992493 GB ] [ VIRT MEM : 46.721535 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343516.390497 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 10484773 .. >>>>> [ RES MEM : 41.992493 GB ] [ VIRT MEM : 46.721535 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343516.413239 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 10484773 * Number of comb teeth 100 * pt2_n_tasks_max 870 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8453791630473180 Summary at N_det = 10485760 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.61131246 # PT2 -0.15580492 0.00031043 # rPT2 -0.15210235 0.00030306 # # E+PT2 -231.76711738 0.00031043 # E+rPT2 -231.76341482 0.00030306 # ============ ============================= N_det = 10485760 N_states = 1 * State 1 < S^2 > = 9.562767454548848E-003 E = -231.611312464063 Variance = 1.08284282508768 PT norm = 0.156021146442606 PT2 = -0.155804920836770 rPT2 = -0.152102354349117 E+PT2 = -231.767117384900 +/- 3.104342591430771E-004 E+rPT2 = -231.763414818412 +/- 3.030570628494725E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.806539273645 Vee = 278.878259351893 Vecp = 0.000000000000000E+000 T = 231.437148483149 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1575 -231.82055582 -0.1637 -231.81758156 -0.1721 -231.80999535 -0.1835 -231.80377553 -0.2007 -231.79997375 -0.2306 -231.79085827 -0.2718 -231.78620605 =========== =================== * Number of unique beta determinants 1982916 * Number of unique alpha determinants 1867083 .. >>>>> [ RES MEM : 48.363960 GB ] [ VIRT MEM : 58.299568 GB ] <<<<< .. .. >>>>> [ WALL TIME: 357072.937165 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20971520 * Number of threads for diagonalization 72 * Memory(Gb) 36.86162491515279 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.6113124649 0.009563 0.875E-03 2 -231.6157421651 0.010408 0.563E-04 3 -231.6158472128 0.010479 0.112E-04 4 -231.6158655174 0.010562 0.749E-06 5 -231.6158683313 0.010580 0.153E-06 6 -231.6158687632 0.010582 0.274E-07 7 -231.6158688646 0.010582 0.727E-08 8 -231.6158688886 0.010580 0.120E-08 9 -231.6158688928 0.010581 0.190E-09 10 -231.6158688935 0.010581 0.364E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 68.450394 GB ] [ VIRT MEM : 82.134228 GB ] <<<<< .. .. >>>>> [ WALL TIME: 491715.735780 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 47.981796 GB ] [ VIRT MEM : 57.913017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 491718.043865 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -231.6158688935197 * S^2 of state 1 0.1058077627326900E-01 * Saved determinants 20971520 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 46.593761 GB ] [ VIRT MEM : 52.804352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 492120.818588 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 20967031 .. >>>>> [ RES MEM : 46.593761 GB ] [ VIRT MEM : 52.804352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 492120.864180 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 20967031 * Number of comb teeth 100 * pt2_n_tasks_max 870 * PT2 Energy denominator -231.6158688935197 .. >>>>> [ RES MEM : 53.938232 GB ] [ VIRT MEM : 60.148117 GB ] <<<<< .. .. >>>>> [ WALL TIME: 492142.782496 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 20967031 .. >>>>> [ RES MEM : 53.938232 GB ] [ VIRT MEM : 60.148117 GB ] <<<<< .. .. >>>>> [ WALL TIME: 492142.826044 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 20967031 * Number of comb teeth 100 * pt2_n_tasks_max 870 * Number of tasks 22612131 * Number of fragmented tasks 29679 * Number of threads for PT2 16 * Memory (Gb) 114.0207888013497 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== =================