Date: 08/02/2021 10:35:42 =============== 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 : CBD_D2h Task server running : tcp://172.28.1.32:41279 * mo_num 276 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001670 s ] [ CPU TIME: 0.159659 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.003120 s ] [ CPU TIME: 0.222550 s ] <<<<< .. * N_int 5 MO map initialized: 730632651 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.024761 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.014095 s ] [ CPU TIME: 0.702415 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024761 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.015478 s ] [ CPU TIME: 0.762502 s ] <<<<< .. AO map initialized : 1318950480 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.034512 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.036881 s ] [ CPU TIME: 1.692835 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.034569 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.042023 s ] [ CPU TIME: 1.949304 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.034603 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.048668 s ] [ CPU TIME: 2.214599 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.034721 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.054388 s ] [ CPU TIME: 2.439367 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.034988 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.057880 s ] [ CPU TIME: 2.618220 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.034988 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.058655 s ] [ CPU TIME: 2.659826 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.036465 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.203281 s ] [ CPU TIME: 9.315433 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.036625 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.205994 s ] [ CPU TIME: 9.466104 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.036648 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.209207 s ] [ CPU TIME: 9.645600 s ] <<<<< .. .. >>>>> [ RES MEM : 0.036652 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.211643 s ] [ CPU TIME: 9.783273 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 -0.782486 -0.672080 0.000000 C 6.000000 0.782486 -0.672080 0.000000 C 6.000000 -0.782486 0.672080 0.000000 C 6.000000 0.782486 0.672080 0.000000 H 1.000000 -1.542278 -1.434041 0.000000 H 1.000000 1.542278 -1.434041 0.000000 H 1.000000 -1.542278 1.434041 0.000000 H 1.000000 1.542278 1.434041 0.000000 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 7839.16673469543 MB Number of AO integrals : 649659961 cpu time : 8007.38446800000 s wall time : 127.854841947556 s ( x 62.6287150805327 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 6.643753 GB ] [ VIRT MEM : 13.277710 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.072307 s ] [ CPU TIME: 8012.659137 s ] <<<<< .. Buffers : 527.9827 MB / core 21.25000 % in 84.2419929504395 s 7451.47558593750 MB 45.31250 % in 155.543114900589 s 7584.90454101562 MB 70.31250 % in 211.809258937836 s 7526.09434509277 MB 92.50000 % in 259.218871831894 s 7506.85142898560 MB Molecular integrals provided: Size of MO map 7486.89609909058 MB Number of MO integrals: 390675566 cpu time : 18327.8371030000 s wall time : 276.238981962204 s ( x 66.3477579189301 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 15.508831 GB ] [ VIRT MEM : 22.146965 GB ] <<<<< .. .. >>>>> [ WALL TIME: 404.155527 s ] [ CPU TIME: 26338.049997 s ] <<<<< .. * mo_label Canonical .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 15.508831 GB ] [ VIRT MEM : 22.146965 GB ] <<<<< .. .. >>>>> [ WALL TIME: 404.157057 s ] [ CPU TIME: 26338.152718 s ] <<<<< .. * Number of determinants 5241 * Dimension of the psi arrays 100000 Read psi_coef 5241 2 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 15.508873 GB ] [ VIRT MEM : 22.146965 GB ] <<<<< .. .. >>>>> [ WALL TIME: 404.182265 s ] [ CPU TIME: 26339.225649 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 15.508873 GB ] [ VIRT MEM : 22.146965 GB ] <<<<< .. .. >>>>> [ WALL TIME: 404.182907 s ] [ CPU TIME: 26339.269672 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 15.516365 GB ] [ VIRT MEM : 22.154423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 404.283942 s ] [ CPU TIME: 26342.962739 s ] <<<<< .. .. >>>>> [ RES MEM : 15.516441 GB ] [ VIRT MEM : 22.154423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 404.305141 s ] [ CPU TIME: 26344.374577 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 15.516441 GB ] [ VIRT MEM : 22.154423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 404.305772 s ] [ CPU TIME: 26344.418448 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 15.516689 GB ] [ VIRT MEM : 22.161880 GB ] <<<<< .. .. >>>>> [ WALL TIME: 404.307749 s ] [ CPU TIME: 26344.554138 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 15.543179 GB ] [ VIRT MEM : 22.193161 GB ] <<<<< .. .. >>>>> [ WALL TIME: 404.312445 s ] [ CPU TIME: 26344.854172 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 15.543179 GB ] [ VIRT MEM : 22.193161 GB ] <<<<< .. .. >>>>> [ WALL TIME: 404.313035 s ] [ CPU TIME: 26344.894815 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 15.543179 GB ] [ VIRT MEM : 22.193161 GB ] <<<<< .. .. >>>>> [ WALL TIME: 404.314391 s ] [ CPU TIME: 26344.986229 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 15.543179 GB ] [ VIRT MEM : 22.193161 GB ] <<<<< .. .. >>>>> [ WALL TIME: 404.315028 s ] [ CPU TIME: 26345.030788 s ] <<<<< .. * Number of unique alpha determinants 2621 * Number of unique beta determinants 2621 .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 15.544910 GB ] [ VIRT MEM : 22.215557 GB ] <<<<< .. .. >>>>> [ WALL TIME: 404.324815 s ] [ CPU TIME: 26345.682314 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 15.544910 GB ] [ VIRT MEM : 22.215557 GB ] <<<<< .. .. >>>>> [ WALL TIME: 404.326355 s ] [ CPU TIME: 26345.787400 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 15.547054 GB ] [ VIRT MEM : 22.281776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 404.356732 s ] [ CPU TIME: 26347.848539 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 15.547054 GB ] [ VIRT MEM : 22.281776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 404.357403 s ] [ CPU TIME: 26347.893791 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 15.547638 GB ] [ VIRT MEM : 22.281776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 404.371768 s ] [ CPU TIME: 26348.868434 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 15.547638 GB ] [ VIRT MEM : 22.281776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 404.374156 s ] [ CPU TIME: 26349.030095 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 17.732365 GB ] [ VIRT MEM : 24.470261 GB ] <<<<< .. .. >>>>> [ WALL TIME: 435.620256 s ] [ CPU TIME: 28548.584699 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 17.732365 GB ] [ VIRT MEM : 24.470261 GB ] <<<<< .. .. >>>>> [ WALL TIME: 435.620888 s ] [ CPU TIME: 28548.630619 s ] <<<<< .. .. >>>>> [ RES MEM : 17.732365 GB ] [ VIRT MEM : 24.470261 GB ] <<<<< .. .. >>>>> [ WALL TIME: 435.621763 s ] [ CPU TIME: 28548.692708 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 17.732365 GB ] [ VIRT MEM : 24.470261 GB ] <<<<< .. .. >>>>> [ WALL TIME: 435.622589 s ] [ CPU TIME: 28548.751753 s ] <<<<< .. .. >>>>> [ RES MEM : 17.732365 GB ] [ VIRT MEM : 24.470261 GB ] <<<<< .. .. >>>>> [ WALL TIME: 435.622864 s ] [ CPU TIME: 28548.771818 s ] <<<<< .. * Nuclear repulsion energy 98.83857163661575 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 17.732365 GB ] [ VIRT MEM : 24.470261 GB ] <<<<< .. .. >>>>> [ WALL TIME: 435.623569 s ] [ CPU TIME: 28548.821736 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 17.741329 GB ] [ VIRT MEM : 24.481628 GB ] <<<<< .. .. >>>>> [ WALL TIME: 435.634276 s ] [ CPU TIME: 28549.588282 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 17.741329 GB ] [ VIRT MEM : 24.481628 GB ] <<<<< .. .. >>>>> [ WALL TIME: 435.634919 s ] [ CPU TIME: 28549.634380 s ] <<<<< .. * Target maximum memory (GB) 170 * Number of occupation patterns 2621 .. >>>>> [ RES MEM : 17.741734 GB ] [ VIRT MEM : 24.481628 GB ] <<<<< .. .. >>>>> [ WALL TIME: 435.636695 s ] [ CPU TIME: 28549.754221 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 17.741734 GB ] [ VIRT MEM : 24.481628 GB ] <<<<< .. .. >>>>> [ WALL TIME: 435.637588 s ] [ CPU TIME: 28549.817809 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 17.741734 GB ] [ VIRT MEM : 24.481628 GB ] <<<<< .. .. >>>>> [ WALL TIME: 435.638718 s ] [ CPU TIME: 28549.897873 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 17.741734 GB ] [ VIRT MEM : 24.481636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 435.639525 s ] [ CPU TIME: 28549.955720 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 17.741734 GB ] [ VIRT MEM : 24.481636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 435.640510 s ] [ CPU TIME: 28550.025817 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 17.741734 GB ] [ VIRT MEM : 24.481636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 435.641128 s ] [ CPU TIME: 28550.070436 s ] <<<<< .. .. >>>>> [ RES MEM : 17.741966 GB ] [ VIRT MEM : 24.481636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 435.641430 s ] [ CPU TIME: 28550.091399 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 5241 * Number of threads for diagonalization 72 * Memory(Gb) 0.1903770118951797E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.6969169887 0.000000 0.273E-21 -153.6797741943 2.000000 0.408E-11 2 -153.6969169887 0.000000 0.564E-23 -153.6797741943 2.000000 0.367E-12 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 17.748566 GB ] [ VIRT MEM : 24.488483 GB ] <<<<< .. .. >>>>> [ WALL TIME: 436.474516 s ] [ CPU TIME: 28609.923544 s ] <<<<< .. .. >>>>> [ RES MEM : 17.748566 GB ] [ VIRT MEM : 24.488483 GB ] <<<<< .. .. >>>>> [ WALL TIME: 436.475831 s ] [ CPU TIME: 28610.017480 s ] <<<<< .. * Energy of state 1 -153.6969169887086 * S^2 of state 1 0.7181718192260523E-27 * Energy of state 2 -153.6797741943432 * S^2 of state 2 2.000000004615287 * Saved determinants 5241 -------------------------------------------------------------------------------- .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 17.750290 GB ] [ VIRT MEM : 24.488575 GB ] <<<<< .. .. >>>>> [ WALL TIME: 436.762066 s ] [ CPU TIME: 28621.923710 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 1.000000 # Total weight 1.000000 2.804377 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 17.750290 GB ] [ VIRT MEM : 24.488575 GB ] <<<<< .. .. >>>>> [ WALL TIME: 436.762979 s ] [ CPU TIME: 28621.988559 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 17.750290 GB ] [ VIRT MEM : 24.488594 GB ] <<<<< .. .. >>>>> [ WALL TIME: 436.766191 s ] [ CPU TIME: 28622.215819 s ] <<<<< .. .. >>>>> [ RES MEM : 17.750290 GB ] [ VIRT MEM : 24.488594 GB ] <<<<< .. .. >>>>> [ WALL TIME: 436.766740 s ] [ CPU TIME: 28622.254450 s ] <<<<< .. * Number of generators 768 .. >>>>> [ RES MEM : 17.750290 GB ] [ VIRT MEM : 24.488594 GB ] <<<<< .. .. >>>>> [ WALL TIME: 436.767016 s ] [ CPU TIME: 28622.274249 s ] <<<<< .. * Number of selectors 768 * Number of comb teeth 1 * Number of core MOs 4 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.6969169887086 * PT2 Energy denominator -153.6797741943432 .. >>>>> [ RES MEM : 17.759357 GB ] [ VIRT MEM : 24.506371 GB ] <<<<< .. .. >>>>> [ WALL TIME: 436.784066 s ] [ CPU TIME: 28623.479201 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 17.759357 GB ] [ VIRT MEM : 24.506371 GB ] <<<<< .. .. >>>>> [ WALL TIME: 436.784338 s ] [ CPU TIME: 28623.498921 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 1 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2079016390070319 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= * Number of virtual MOs 0 * Number of active MOs 272 Active MOs: 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 17.764309 GB ] [ VIRT MEM : 24.518917 GB ] <<<<< .. .. >>>>> [ WALL TIME: 436.829491 s ] [ CPU TIME: 28626.007862 s ] <<<<< .. ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 17.767517 GB ] [ VIRT MEM : 24.521168 GB ] <<<<< .. .. >>>>> [ WALL TIME: 444.746201 s ] [ CPU TIME: 29185.672964 s ] <<<<< .. * Number of generators 770 .. >>>>> [ RES MEM : 17.767517 GB ] [ VIRT MEM : 24.521168 GB ] <<<<< .. .. >>>>> [ WALL TIME: 444.746506 s ] [ CPU TIME: 29185.694982 s ] <<<<< .. * Number of selectors 770 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 770 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2079396542161703 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1956475839 0.199 2.0966499988 0.1848223263 76.5189 312 -154.3252489711 0.450E-02 2.3772388518 0.2382157729 78.0364 315 -154.3257110112 0.446E-02 2.3780001416 0.2385260616 79.9369 322 -154.3262905127 0.440E-02 2.3788159773 0.2389315397 82.5290 340 -154.3255212022 0.428E-02 2.3773872002 0.2384437010 83.8479 360 -154.3245072176 0.417E-02 2.3748995801 0.2378637161 84.9829 368 -154.3250785473 0.410E-02 2.3775889060 0.2380698219 86.2719 379 -154.3250214943 0.403E-02 2.3781243713 0.2379196553 87.3101 380 -154.3247556415 0.403E-02 2.3775652397 0.2377553138 88.9669 389 -154.3250462852 0.397E-02 2.3777990990 0.2379681410 90.0535 390 -154.3251109311 0.396E-02 2.3779128176 0.2380003312 92.0701 404 -154.3253064280 0.386E-02 2.3787510687 0.2380370171 93.8815 442 -154.3264308058 0.365E-02 2.3809032575 0.2387466993 96.0659 453 -154.3262058349 0.360E-02 2.3801038685 0.2386384536 97.4619 457 -154.3260228573 0.360E-02 2.3799430363 0.2385167501 98.6559 471 -154.3261204406 0.353E-02 2.3801456369 0.2385491174 100.3321 481 -154.3261073078 0.349E-02 2.3798250777 0.2385676523 101.3951 497 -154.3256093549 0.342E-02 2.3788638249 0.2382029137 102.6792 516 -154.3259924870 0.333E-02 2.3795334791 0.2384093221 104.0021 524 -154.3257977839 0.331E-02 2.3792614904 0.2382870665 105.1092 526 -154.3259578187 0.330E-02 2.3795244431 0.2383914033 106.1229 538 -154.3253554100 0.328E-02 2.3788259615 0.2379586185 107.3129 543 -154.3257145793 0.325E-02 2.3794183957 0.2381863162 108.8799 570 -154.3266007100 0.315E-02 2.3804306814 0.2388336054 109.9449 585 -154.3257777022 0.314E-02 2.3790736643 0.2383351337 111.1049 595 -154.3259341474 0.311E-02 2.3791878387 0.2384348782 112.3299 603 -154.3260554720 0.308E-02 2.3792308916 0.2385359316 114.0597 607 -154.3260069549 0.307E-02 2.3790911534 0.2384912745 115.3419 651 -154.3252144638 0.295E-02 2.3771781766 0.2379705789 116.6699 663 -154.3254611815 0.292E-02 2.3773749874 0.2381737268 118.0969 673 -154.3258441954 0.289E-02 2.3779603557 0.2384210152 119.3729 687 -154.3251353739 0.288E-02 2.3764859934 0.2380216671 120.5998 709 -154.3248708461 0.283E-02 2.3761609721 0.2377996165 121.8113 733 -154.3249954793 0.278E-02 2.3763374182 0.2378844821 123.0109 739 -154.3253914282 0.276E-02 2.3769937392 0.2381516940 124.0255 759 -154.3249625261 0.274E-02 2.3766241207 0.2378547896 125.2104 769 -154.3232320094 0.00 2.3728960613 0.2367858805 125.7340 ========== ================= =========== =============== =============== ================= n_d = 7411 Using pt2-matching weight in selection # PT2 weight 1.000000 1.000000 # Total weight 1.000000 2.804377 .. >>>>> [ RES MEM : 18.070950 GB ] [ VIRT MEM : 24.801987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 570.556042 s ] [ CPU TIME: 38201.160025 s ] <<<<< .. * Number of generators 768 .. >>>>> [ RES MEM : 18.070950 GB ] [ VIRT MEM : 24.801987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 570.556295 s ] [ CPU TIME: 38201.179961 s ] <<<<< .. * Number of selectors 768 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.143910 0.8741943 # Total weight 1.143910 2.451571 * Correlation ratio 0.2083904356941045E-10 Summary at N_det = 5241 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.69691699 -153.67977419 # Excit. (au) 0.00000000 0.01714279 # Excit. (eV) 0.00000000 0.46647938 # PT2 -0.74018716 ************** -0.64345782 0.00000000 # rPT2 -0.55645824 ************** -0.52026614 0.00000000 # # E+PT2 -154.43710415 ************** -154.32323201 0.00000000 # E+rPT2 -154.25337523 ************** -154.20004033 0.00000000 # Excit. (au) 0.00000000 ************** 0.11387214 ************** # Excit. (eV) 0.00000000 ************** 3.09862001 ************** # ============ ============================= ============================= N_det = 5241 N_states = 2 N_sop = 2621 * State 1 < S^2 > = 7.181718192260523E-028 E = -153.696916988709 Variance = 2.44761685272123 PT norm = 0.574609073216570 PT2 = -0.740187162180441 rPT2 = -0.556458237094191 E+PT2 = -154.437104150889 +/- 3.402823466385289E+038 E+rPT2 = -154.253375225803 +/- 2.558176153271222E+038 * State 2 < S^2 > = 2.00000000461529 E = -153.679774194343 Variance = 2.37289606125699 PT norm = 0.486606494558098 PT2 = -0.643457815057333 rPT2 = -0.520266139174555 E+PT2 = -154.323232009400 +/- 0.000000000000000E+000 E+rPT2 = -154.200040333518 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 1.714279436544075E-002 0.466479377018388 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.113872141488549 3.09862000844006 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.333489228507915E-002 1.45131690879073 .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 18.070950 GB ] [ VIRT MEM : 24.801987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 570.560915 s ] [ CPU TIME: 38201.509351 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 = 98.8385716366158 Ven = -555.304414906277 Vee = 149.356457059191 Vecp = 0.000000000000000E+000 T = 153.412469221761 State 2 --------- Vnn = 98.8385716366158 Ven = -555.073482787257 Vee = 149.078012100621 Vecp = 0.000000000000000E+000 T = 153.477124855677 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 18.156212 GB ] [ VIRT MEM : 24.884205 GB ] <<<<< .. .. >>>>> [ WALL TIME: 570.626443 s ] [ CPU TIME: 38206.077884 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 18.156212 GB ] [ VIRT MEM : 24.884205 GB ] <<<<< .. .. >>>>> [ WALL TIME: 570.629403 s ] [ CPU TIME: 38206.275000 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 18.156212 GB ] [ VIRT MEM : 24.884205 GB ] <<<<< .. .. >>>>> [ WALL TIME: 570.632023 s ] [ CPU TIME: 38206.451798 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 18.156212 GB ] [ VIRT MEM : 24.884205 GB ] <<<<< .. .. >>>>> [ WALL TIME: 570.647806 s ] [ CPU TIME: 38207.527613 s ] <<<<< .. * Number of unique alpha determinants 3987 * Number of unique beta determinants 3987 .. >>>>> [ RES MEM : 18.082615 GB ] [ VIRT MEM : 24.807579 GB ] <<<<< .. .. >>>>> [ WALL TIME: 571.092803 s ] [ CPU TIME: 38239.424804 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 12657 * Number of threads for diagonalization 72 * Memory(Gb) 0.3510653972625732E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.6969307293 0.000011 0.108E+00 -153.6797783706 1.999999 0.519E-01 2 -153.8064550738 0.000123 0.407E-02 -153.7522771775 2.000000 0.169E-01 3 -153.8112204099 0.000015 0.355E-03 -153.7572815198 1.999999 0.644E-03 4 -153.8116164950 0.000004 0.352E-04 -153.7578221729 2.000000 0.124E-04 5 -153.8116501516 0.000001 0.703E-05 -153.7578407124 2.000000 0.609E-06 6 -153.8116561388 0.000000 0.129E-05 -153.7578415111 2.000000 0.425E-07 7 -153.8116574433 0.000000 0.792E-07 -153.7578415597 2.000000 0.306E-08 8 -153.8116575378 0.000000 0.291E-08 -153.7578415633 2.000000 0.175E-09 9 -153.8116575413 0.000000 0.110E-09 -153.7578415635 2.000000 0.914E-11 10 -153.8116575414 -0.000000 0.348E-11 -153.7578415635 2.000000 0.376E-12 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 18.095581 GB ] [ VIRT MEM : 24.823330 GB ] <<<<< .. .. >>>>> [ WALL TIME: 575.351452 s ] [ CPU TIME: 38545.267103 s ] <<<<< .. .. >>>>> [ RES MEM : 18.091434 GB ] [ VIRT MEM : 24.817665 GB ] <<<<< .. .. >>>>> [ WALL TIME: 575.352458 s ] [ CPU TIME: 38545.341278 s ] <<<<< .. * Energy of state 1 -153.8116575414217 * S^2 of state 1 -0.7263817489314489E-10 * Energy of state 2 -153.7578415635068 * S^2 of state 2 1.999999993824266 * Saved determinants 12657 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.143910 0.8741943 # Total weight 1.143910 2.088842 .. >>>>> [ RES MEM : 18.085461 GB ] [ VIRT MEM : 24.812122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 575.944641 s ] [ CPU TIME: 38569.132358 s ] <<<<< .. * Number of generators 8895 .. >>>>> [ RES MEM : 18.085461 GB ] [ VIRT MEM : 24.812122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 575.944952 s ] [ CPU TIME: 38569.155249 s ] <<<<< .. * Number of selectors 8895 * Number of comb teeth 53 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8116575414217 * PT2 Energy denominator -153.7578415635068 .. >>>>> [ RES MEM : 18.093037 GB ] [ VIRT MEM : 24.819233 GB ] <<<<< .. .. >>>>> [ WALL TIME: 575.968627 s ] [ CPU TIME: 38570.831164 s ] <<<<< .. * Number of generators 2948 .. >>>>> [ RES MEM : 18.093037 GB ] [ VIRT MEM : 24.819233 GB ] <<<<< .. .. >>>>> [ WALL TIME: 575.968917 s ] [ CPU TIME: 38570.852572 s ] <<<<< .. * Number of selectors 2948 * Number of comb teeth 43 * pt2_n_tasks_max 1 * Number of tasks 2948 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3865299148857593 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3752015466 0.653E-03 2.2233837977 0.1860538275 741.0299 1254 -154.3755259991 0.00 2.2250045027 0.1861103538 741.0622 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 18.208393 GB ] [ VIRT MEM : 24.865219 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1317.107469 s ] [ CPU TIME: 91713.228318 s ] <<<<< .. * Number of generators 5953 .. >>>>> [ RES MEM : 18.208393 GB ] [ VIRT MEM : 24.865219 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1317.107763 s ] [ CPU TIME: 91713.249955 s ] <<<<< .. * Number of selectors 5953 * Number of comb teeth 46 * pt2_n_tasks_max 1 * Number of tasks 5953 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3866785552725196 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2967428610 0.461E-03 2.2129573667 0.1676551477 285.1897 73 -154.2970162039 0.347E-04 2.2135486818 0.1677426804 286.3170 74 -154.2970238099 0.351E-04 2.2135902970 0.1677441829 289.3857 77 -154.2970333146 0.343E-04 2.2136220410 0.1677469408 291.6039 78 -154.2970329167 0.338E-04 2.2136161997 0.1677469345 297.7356 ========== ================= =========== =============== =============== ================= n_d = 17899 Using pt2-matching weight in selection # PT2 weight 1.143910 0.8741943 # Total weight 1.143910 2.088842 .. >>>>> [ RES MEM : 18.407757 GB ] [ VIRT MEM : 25.060566 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1614.961249 s ] [ CPU TIME: 113051.616152 s ] <<<<< .. * Number of generators 8895 .. >>>>> [ RES MEM : 18.407757 GB ] [ VIRT MEM : 25.060566 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1614.961576 s ] [ CPU TIME: 113051.639565 s ] <<<<< .. * Number of selectors 8895 * Number of comb teeth 53 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.212572 0.8246934 # Total weight 1.212572 1.970563 * Correlation ratio 0.1944315297360982 Summary at N_det = 12657 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.81165754 -153.75784156 # Excit. (au) 0.00000000 0.05381598 # Excit. (eV) 0.00000000 1.46440792 # PT2 -0.56386846 0.00000000 -0.53919083 0.00003435 # rPT2 -0.47539291 0.00000000 -0.46173638 0.00002942 # # E+PT2 -154.37552600 0.00000000 -154.29703239 0.00003435 # E+rPT2 -154.28705046 0.00000000 -154.21957794 0.00002942 # Excit. (au) 0.00000000 0.00000000 0.07849361 0.00003435 # Excit. (eV) 0.00000000 0.00000000 2.13592065 0.00093473 # ============ ============================= ============================= N_det = 12657 N_states = 2 N_sop = 3886 * State 1 < S^2 > = -7.263817489314489E-011 E = -153.811657541422 Variance = 2.22500450270309 PT norm = 0.431405092427345 PT2 = -0.563868457655156 rPT2 = -0.475392914210602 E+PT2 = -154.375525999077 +/- 0.000000000000000E+000 E+rPT2 = -154.287050455632 +/- 0.000000000000000E+000 * State 2 < S^2 > = 1.99999999382427 E = -153.757841563507 Variance = 2.21362618802524 PT norm = 0.409568119456664 PT2 = -0.539190829355517 rPT2 = -0.461736378304587 E+PT2 = -154.297032392862 +/- 3.435055973891123E-005 E+rPT2 = -154.219577941811 +/- 2.941612168281572E-005 ----- Variational Energy difference (au | eV) Delta E = 5.381597791495096E-002 1.46440792068360 ----- Variational + perturbative Energy difference (au | eV) Delta E = 7.849360621459012E-002 2.13592065251185 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 6.747251382097375E-002 1.83602133596865 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.449708609960 Vee = 149.211057843877 Vecp = 0.000000000000000E+000 T = 153.588421588046 State 2 --------- Vnn = 98.8385716366158 Ven = -555.013208934802 Vee = 148.867776091172 Vecp = 0.000000000000000E+000 T = 153.549019643507 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5565 -154.48453275 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.5203 -154.37370850 0.11082425 3.01568262 =========== =================== =================== =================== * Number of unique alpha determinants 7083 * Number of unique beta determinants 7083 .. >>>>> [ RES MEM : 18.496971 GB ] [ VIRT MEM : 25.142681 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1615.995968 s ] [ CPU TIME: 113124.836344 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 30566 * Number of threads for diagonalization 72 * Memory(Gb) 0.7298605144023895E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.8116589075 0.000001 0.378E-01 -153.7578420144 2.000000 0.222E-01 2 -153.8862241638 0.000007 0.240E-02 -153.8036170497 2.000001 0.260E-02 3 -153.8874067561 0.000001 0.177E-03 -153.8046146437 2.000000 0.183E-03 4 -153.8875289500 0.000000 0.768E-05 -153.8048154146 1.999996 0.166E-04 5 -153.8875381602 0.000000 0.775E-06 -153.8048318243 2.000000 0.694E-06 6 -153.8875393743 0.000000 0.711E-07 -153.8048327916 2.000000 0.521E-07 7 -153.8875394953 0.000000 0.668E-08 -153.8048328581 2.000000 0.408E-08 8 -153.8875395059 0.000000 0.444E-09 -153.8048328635 2.000000 0.340E-09 9 -153.8875395065 0.000000 0.225E-10 -153.8048328639 2.000000 0.224E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 18.546562 GB ] [ VIRT MEM : 25.174892 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1624.386890 s ] [ CPU TIME: 113721.807550 s ] <<<<< .. .. >>>>> [ RES MEM : 18.532917 GB ] [ VIRT MEM : 25.154377 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1624.389000 s ] [ CPU TIME: 113721.959208 s ] <<<<< .. * Energy of state 1 -153.8875395064754 * S^2 of state 1 0.1899105958894012E-10 * Energy of state 2 -153.8048328639443 * S^2 of state 2 1.999999973762012 * Saved determinants 30566 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.212572 0.8246934 # Total weight 1.212572 1.886225 .. >>>>> [ RES MEM : 18.526997 GB ] [ VIRT MEM : 25.145336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1625.451644 s ] [ CPU TIME: 113764.705850 s ] <<<<< .. * Number of generators 26687 .. >>>>> [ RES MEM : 18.526997 GB ] [ VIRT MEM : 25.145336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1625.452000 s ] [ CPU TIME: 113764.731919 s ] <<<<< .. * Number of selectors 26687 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -153.8875395064754 * PT2 Energy denominator -153.8048328639443 .. >>>>> [ RES MEM : 18.545261 GB ] [ VIRT MEM : 25.163803 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1625.501770 s ] [ CPU TIME: 113768.263376 s ] <<<<< .. * Number of generators 9751 .. >>>>> [ RES MEM : 18.545261 GB ] [ VIRT MEM : 25.163803 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1625.502075 s ] [ CPU TIME: 113768.286099 s ] <<<<< .. * Number of selectors 9751 * Number of comb teeth 73 * pt2_n_tasks_max 1 * Number of tasks 9751 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8178839451447130 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3582593889 0.617E-03 2.0427531800 0.1377801197 1169.4976 750 -154.3585699488 0.287E-05 2.0419201556 0.1379297199 1171.2489 763 -154.3585695294 0.285E-05 2.0419173559 0.1379296481 1172.5580 773 -154.3585702393 0.283E-05 2.0419215321 0.1379297665 1180.2115 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 18.931377 GB ] [ VIRT MEM : 25.345428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2805.848648 s ] [ CPU TIME: 198327.768578 s ] <<<<< .. * Number of generators 16966 .. >>>>> [ RES MEM : 18.931377 GB ] [ VIRT MEM : 25.345428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2805.848973 s ] [ CPU TIME: 198327.792031 s ] <<<<< .. * Number of selectors 16966 * Number of comb teeth 67 * pt2_n_tasks_max 2 * Number of tasks 17202 * Number of fragmented tasks 236 * Number of threads for PT2 72 * Memory (Gb) 0.8182788447290659 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2882709053 0.137E-02 2.1004595888 0.1396462899 306.6975 18 -154.2886818236 0.283E-03 2.1023568896 0.1397165897 311.4043 20 -154.2885942776 0.262E-03 2.1019614835 0.1396940540 324.8255 24 -154.2885612120 0.210E-03 2.1018296651 0.1396832989 326.3298 25 -154.2886520616 0.210E-03 2.1021181948 0.1397128309 328.2506 26 -154.2885878904 0.212E-03 2.1017779731 0.1396983966 334.2358 27 -154.2886290875 0.208E-03 2.1018926090 0.1397124336 353.7624 ========== ================= =========== =============== =============== ================= n_d = 43226 Using pt2-matching weight in selection # PT2 weight 1.212572 0.8246934 # Total weight 1.212572 1.886225 .. >>>>> [ RES MEM : 19.154865 GB ] [ VIRT MEM : 25.569576 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3180.565142 s ] [ CPU TIME: 225182.212939 s ] <<<<< .. * Number of generators 26687 .. >>>>> [ RES MEM : 19.154865 GB ] [ VIRT MEM : 25.569576 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3180.565501 s ] [ CPU TIME: 225182.239410 s ] <<<<< .. * Number of selectors 26687 * Number of comb teeth 100 * pt2_n_tasks_max 3 Using pt2-matching weight in selection # PT2 weight 1.153035 0.8672766 # Total weight 1.153035 1.983620 * Correlation ratio 0.3153082005184893 Summary at N_det = 30566 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.88753951 -153.80483286 # Excit. (au) 0.00000000 0.08270664 # Excit. (eV) 0.00000000 2.25056325 # PT2 -0.47103107 0.00000277 -0.48379622 0.00020785 # rPT2 -0.41393682 0.00000243 -0.42448973 0.00018237 # # E+PT2 -154.35857058 0.00000277 -154.28862909 0.00020785 # E+rPT2 -154.30147633 0.00000243 -154.22932259 0.00018237 # Excit. (au) 0.00000000 0.00000392 0.06994149 0.00020787 # Excit. (eV) 0.00000000 0.00010656 1.90320571 0.00565634 # ============ ============================= ============================= N_det = 30566 N_states = 2 N_sop = 6587 * State 1 < S^2 > = 1.899105958894012E-011 E = -153.887539506475 Variance = 2.04192180531977 PT norm = 0.371389105754301 PT2 = -0.471031074054754 rPT2 = -0.413936822780833 E+PT2 = -154.358570580530 +/- 2.769038550351253E-006 E+rPT2 = -154.301476329256 +/- 2.433400008672893E-006 * State 2 < S^2 > = 1.99999997376201 E = -153.804832863944 Variance = 2.10189260900414 PT norm = 0.373781264333107 PT2 = -0.483796223575564 rPT2 = -0.424489730327535 E+PT2 = -154.288629087520 +/- 2.078479780152915E-004 E+rPT2 = -154.229322594272 +/- 1.823687904894406E-004 ----- Variational Energy difference (au | eV) Delta E = 8.270664253103632E-002 2.25056325478290 ----- Variational + perturbative Energy difference (au | eV) Delta E = 6.994149301022651E-002 1.90320570798654 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 7.215373498434019E-002 1.96340390181070 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.436228845463 Vee = 149.065417108243 Vecp = 0.000000000000000E+000 T = 153.644700594129 State 2 --------- Vnn = 98.8385716366158 Ven = -554.869043152104 Vee = 148.662241318837 Vecp = 0.000000000000000E+000 T = 153.563397332707 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4754 -154.39864164 -0.5565 -154.44523217 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.4617 -154.34037970 0.05826194 1.58538881 -0.5203 -154.36082404 0.08440814 2.29686324 =========== =================== =================== =================== * Number of unique alpha determinants 13923 * Number of unique beta determinants 13923 .. >>>>> [ RES MEM : 19.259945 GB ] [ VIRT MEM : 25.675587 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3183.380164 s ] [ CPU TIME: 225332.842495 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 73796 * Number of threads for diagonalization 72 * Memory(Gb) 0.1615320295095444 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.8875398367 0.000000 0.323E-01 -153.8048341852 2.000000 0.223E-01 2 -153.9650759651 0.000004 0.244E-02 -153.8590504807 2.000001 0.288E-02 3 -153.9662595613 0.000001 0.168E-03 -153.8602271558 2.000000 0.222E-03 4 -153.9664289793 0.000001 0.114E-04 -153.8605348274 2.000000 0.218E-04 5 -153.9664462323 0.000000 0.698E-06 -153.8605653256 2.000000 0.822E-06 6 -153.9664474719 0.000000 0.550E-07 -153.8605668385 2.000000 0.584E-07 7 -153.9664475635 0.000000 0.562E-08 -153.8605669329 2.000000 0.446E-08 8 -153.9664475726 0.000000 0.383E-09 -153.8605669394 2.000000 0.339E-09 9 -153.9664475732 0.000000 0.140E-10 -153.8605669399 2.000000 0.196E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 19.343399 GB ] [ VIRT MEM : 25.775379 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3207.888966 s ] [ CPU TIME: 226625.036202 s ] <<<<< .. .. >>>>> [ RES MEM : 19.310478 GB ] [ VIRT MEM : 25.725567 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3207.892725 s ] [ CPU TIME: 226625.299348 s ] <<<<< .. * Energy of state 1 -153.9664475731987 * S^2 of state 1 0.1548955290919625E-10 * Energy of state 2 -153.8605669398882 * S^2 of state 2 1.999999985027394 * Saved determinants 73796 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.153035 0.8672766 # Total weight 1.153035 1.908857 .. >>>>> [ RES MEM : 19.280807 GB ] [ VIRT MEM : 25.690151 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3210.048761 s ] [ CPU TIME: 226683.867643 s ] <<<<< .. * Number of generators 69594 .. >>>>> [ RES MEM : 19.280807 GB ] [ VIRT MEM : 25.690151 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3210.049219 s ] [ CPU TIME: 226683.901256 s ] <<<<< .. * Number of selectors 69594 * Number of comb teeth 100 * pt2_n_tasks_max 7 * PT2 Energy denominator -153.9664475731987 * PT2 Energy denominator -153.8605669398882 .. >>>>> [ RES MEM : 19.317257 GB ] [ VIRT MEM : 25.724655 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3210.125057 s ] [ CPU TIME: 226689.346941 s ] <<<<< .. * Number of generators 26610 .. >>>>> [ RES MEM : 19.317257 GB ] [ VIRT MEM : 25.724655 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3210.125424 s ] [ CPU TIME: 226689.373305 s ] <<<<< .. * Number of selectors 26610 * Number of comb teeth 98 * pt2_n_tasks_max 3 * Number of tasks 27616 * Number of fragmented tasks 503 * Number of threads for PT2 72 * Memory (Gb) 1.859213876351714 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3509998193 0.490E-03 1.8265583150 0.1004387607 744.6770 36 -154.3515292522 0.204E-03 1.8292615379 0.1005280576 752.1678 40 -154.3515839812 0.186E-03 1.8297326686 0.1005320339 768.4639 42 -154.3515646895 0.185E-03 1.8295782376 0.1005315792 797.8388 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 21.287495 GB ] [ VIRT MEM : 27.346272 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4008.256480 s ] [ CPU TIME: 283942.343338 s ] <<<<< .. * Number of generators 43065 .. >>>>> [ RES MEM : 21.287495 GB ] [ VIRT MEM : 27.346272 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4008.256872 s ] [ CPU TIME: 283942.371833 s ] <<<<< .. * Number of selectors 43065 * Number of comb teeth 86 * pt2_n_tasks_max 5 * Number of tasks 52150 * Number of fragmented tasks 7714 * Number of threads for PT2 72 * Memory (Gb) 1.860103780589998 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2825726299 0.610E-03 1.9529769394 0.1127136111 275.6095 6 -154.2819757407 0.324E-03 1.9499395751 0.1125551408 281.3938 7 -154.2820504755 0.282E-03 1.9499732207 0.1125781294 342.2563 ========== ================= =========== =============== =============== ================= n_d = 104363 Using pt2-matching weight in selection # PT2 weight 1.153035 0.8672766 # Total weight 1.153035 1.908857 .. >>>>> [ RES MEM : 20.374054 GB ] [ VIRT MEM : 26.417095 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4368.002472 s ] [ CPU TIME: 309748.422039 s ] <<<<< .. * Number of generators 69594 .. >>>>> [ RES MEM : 20.374054 GB ] [ VIRT MEM : 26.417095 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4368.002922 s ] [ CPU TIME: 309748.454622 s ] <<<<< .. * Number of selectors 69594 * Number of comb teeth 100 * pt2_n_tasks_max 7 Using pt2-matching weight in selection # PT2 weight 0.8605375 1.162064 # Total weight 0.8605375 2.557679 * Correlation ratio 0.4351001315471011 Summary at N_det = 73796 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.96644757 -153.86056694 # Excit. (au) 0.00000000 0.10588063 # Excit. (eV) 0.00000000 2.88115991 # PT2 -0.38511712 0.00018512 -0.42138198 0.00027765 # rPT2 -0.34993736 0.00016821 -0.37874639 0.00024956 # # E+PT2 -154.35156469 0.00018512 -154.28194892 0.00027765 # E+rPT2 -154.31638493 0.00016821 -154.23931333 0.00024956 # Excit. (au) 0.00000000 0.00026180 0.06961577 0.00033371 # Excit. (eV) 0.00000000 0.00712406 1.89434230 0.00908074 # ============ ============================= ============================= N_det = 73796 N_states = 2 N_sop = 12612 * State 1 < S^2 > = 1.548955290919625E-011 E = -153.966447573199 Variance = 1.82957823756320 PT norm = 0.317067152480746 PT2 = -0.385117116325724 rPT2 = -0.349937360826925 E+PT2 = -154.351564689524 +/- 1.851236947622181E-004 E+rPT2 = -154.316384934026 +/- 1.682129784042857E-004 * State 2 < S^2 > = 1.99999998502739 E = -153.860566939888 Variance = 1.94903559119372 PT norm = 0.335514974624083 PT2 = -0.421381980771023 rPT2 = -0.378746387040803 E+PT2 = -154.281948920659 +/- 2.776549608167861E-004 E+rPT2 = -154.239313326929 +/- 2.495617232158238E-004 ----- Variational Energy difference (au | eV) Delta E = 0.105880633310505 2.88115990964505 ----- Variational + perturbative Energy difference (au | eV) Delta E = 6.961576886520615E-002 1.89434229908074 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 7.707160709662730E-002 2.09722607048937 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.461383363147 Vee = 148.949648122872 Vecp = 0.000000000000000E+000 T = 153.706716030460 State 2 --------- Vnn = 98.8385716366158 Ven = -554.716183299254 Vee = 148.429033687683 Vecp = 0.000000000000000E+000 T = 153.588011035066 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4139 -154.39790246 -0.4754 -154.39822474 -0.5565 -154.42509465 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.4245 -154.32203474 0.07586772 2.06446668 -0.4617 -154.32937002 0.06885473 1.87363331 -0.5203 -154.34625716 0.07883749 2.14527826 =========== =================== =================== =================== * Number of unique beta determinants 29889 * Number of unique alpha determinants 29889 .. >>>>> [ RES MEM : 20.448853 GB ] [ VIRT MEM : 26.513519 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4375.162087 s ] [ CPU TIME: 310253.865725 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 178164 * Number of threads for diagonalization 72 * Memory(Gb) 0.3728057518601418 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.9664491841 0.000001 0.249E-01 -153.8605690565 2.000000 0.238E-01 2 -154.0398627898 0.000002 0.155E-02 -153.9294051256 2.000001 0.248E-02 3 -154.0406996417 0.000000 0.102E-03 -153.9305813393 2.000000 0.192E-03 4 -154.0408218954 0.000000 0.590E-05 -153.9308872309 2.000000 0.190E-04 5 -154.0408328307 0.000000 0.342E-06 -153.9309210565 2.000000 0.791E-06 6 -154.0408335060 0.000000 0.216E-07 -153.9309226002 2.000000 0.446E-07 7 -154.0408335481 0.000000 0.206E-08 -153.9309226853 2.000000 0.261E-08 8 -154.0408335521 0.000000 0.169E-09 -153.9309226899 2.000000 0.145E-09 9 -154.0408335524 0.000000 0.945E-11 -153.9309226901 2.000000 0.793E-11 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 20.736759 GB ] [ VIRT MEM : 26.844036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4435.026634 s ] [ CPU TIME: 314525.217376 s ] <<<<< .. .. >>>>> [ RES MEM : 20.657154 GB ] [ VIRT MEM : 26.723911 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4435.036932 s ] [ CPU TIME: 314525.957860 s ] <<<<< .. * Energy of state 1 -154.0408335523619 * S^2 of state 1 0.1085787650839995E-11 * Energy of state 2 -153.9309226901418 * S^2 of state 2 1.999999948974833 * Saved determinants 178164 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.8605375 1.162064 # Total weight 0.8605375 2.490738 .. >>>>> [ RES MEM : 20.583775 GB ] [ VIRT MEM : 26.646507 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4439.894113 s ] [ CPU TIME: 314624.994078 s ] <<<<< .. * Number of generators 173045 .. >>>>> [ RES MEM : 20.583775 GB ] [ VIRT MEM : 26.646507 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4439.894854 s ] [ CPU TIME: 314625.047453 s ] <<<<< .. * Number of selectors 173045 * Number of comb teeth 100 * pt2_n_tasks_max 18 * PT2 Energy denominator -154.0408335523619 * PT2 Energy denominator -153.9309226901418 .. >>>>> [ RES MEM : 20.671150 GB ] [ VIRT MEM : 26.735043 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4440.122148 s ] [ CPU TIME: 314641.144340 s ] <<<<< .. * Number of generators 59033 .. >>>>> [ RES MEM : 20.671150 GB ] [ VIRT MEM : 26.735043 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4440.122597 s ] [ CPU TIME: 314641.176920 s ] <<<<< .. * Number of selectors 59033 * Number of comb teeth 100 * pt2_n_tasks_max 6 * Number of tasks 75648 * Number of fragmented tasks 13291 * Number of threads for PT2 72 * Memory (Gb) 4.372762128375471 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3505016568 0.681E-03 1.6017166454 0.0730876258 728.3177 18 -154.3504846626 0.396E-03 1.5987815059 0.0731692689 733.9167 22 -154.3504499168 0.436E-03 1.5983507693 0.0731787072 790.8525 23 -154.3503341499 0.432E-03 1.5978360529 0.0731554324 835.2503 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 22.009445 GB ] [ VIRT MEM : 27.245728 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5276.502844 s ] [ CPU TIME: 374640.561605 s ] <<<<< .. * Number of generators 114247 .. >>>>> [ RES MEM : 22.009445 GB ] [ VIRT MEM : 27.245728 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5276.503417 s ] [ CPU TIME: 374640.602175 s ] <<<<< .. * Number of selectors 114247 * Number of comb teeth 100 * pt2_n_tasks_max 12 * Number of tasks 156532 * Number of fragmented tasks 17124 * Number of threads for PT2 72 * Memory (Gb) 4.375722056962550 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2788997703 0.657E-03 1.7330346757 0.0851865438 452.3036 4 -154.2784632439 0.750E-03 1.7303061241 0.0851108253 503.3221 6 -154.2781781733 0.595E-03 1.7290057977 0.0850334973 506.3922 7 -154.2786464891 0.665E-03 1.7305347483 0.0851755332 642.0663 ========== ================= =========== =============== =============== ================= n_d = 251961 Using pt2-matching weight in selection # PT2 weight 0.8605375 1.162064 # Total weight 0.8605375 2.490738 .. >>>>> [ RES MEM : 24.633083 GB ] [ VIRT MEM : 29.814285 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5919.604268 s ] [ CPU TIME: 420764.911680 s ] <<<<< .. * Number of generators 173045 .. >>>>> [ RES MEM : 24.633083 GB ] [ VIRT MEM : 29.814285 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5919.604993 s ] [ CPU TIME: 420764.964265 s ] <<<<< .. * Number of selectors 173045 * Number of comb teeth 100 * pt2_n_tasks_max 18 Using pt2-matching weight in selection # PT2 weight 0.6577924 1.520236 # Total weight 0.6577924 3.258435 * Correlation ratio 0.5438912169197032 Summary at N_det = 178164 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.04083355 -153.93092269 # Excit. (au) 0.00000000 0.10991086 # Excit. (eV) 0.00000000 2.99082807 # PT2 -0.30950794 0.00041392 -0.34772380 0.00066459 # rPT2 -0.28840945 0.00038571 -0.32043092 0.00061242 # # E+PT2 -154.35034149 0.00041392 -154.27864649 0.00066459 # E+rPT2 -154.32924300 0.00038571 -154.25135361 0.00061242 # Excit. (au) 0.00000000 0.00058538 0.07169500 0.00078295 # Excit. (eV) 0.00000000 0.01592892 1.95092109 0.02130517 # ============ ============================= ============================= N_det = 178164 N_states = 2 N_sop = 25182 * State 1 < S^2 > = 1.085787650839995E-012 E = -154.040833552362 Variance = 1.59798768389863 PT norm = 0.270471147205355 PT2 = -0.309507937154474 rPT2 = -0.288409447430936 E+PT2 = -154.350341489516 +/- 4.139239487767843E-004 E+rPT2 = -154.329242999793 +/- 3.857076443424501E-004 * State 2 < S^2 > = 1.99999994897483 E = -153.930922690142 Variance = 1.73053474833189 PT norm = 0.291848476485487 PT2 = -0.347723798941701 rPT2 = -0.320430924117597 E+PT2 = -154.278646489083 +/- 6.645884710999690E-004 E+rPT2 = -154.251353614259 +/- 6.124248573166180E-004 ----- Variational Energy difference (au | eV) Delta E = 0.109910862220147 2.99082806706057 ----- Variational + perturbative Energy difference (au | eV) Delta E = 7.169500043291982E-002 1.95092109397893 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 7.788938553346725E-002 2.11947896389893 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.520833673870 Vee = 148.869494922347 Vecp = 0.000000000000000E+000 T = 153.771933562545 State 2 --------- Vnn = 98.8385716366158 Ven = -554.530691326954 Vee = 148.147753377628 Vecp = 0.000000000000000E+000 T = 153.613443622569 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3499 -154.38951463 -0.4139 -154.39331742 -0.4754 -154.39501000 -0.5565 -154.41262338 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.3787 -154.31751240 0.07200223 1.95928116 -0.4245 -154.31920801 0.07410941 2.01662046 -0.4617 -154.32332195 0.07168805 1.95073191 -0.5203 -154.33472133 0.07790205 2.11982363 =========== =================== =================== =================== * Number of unique beta determinants 68241 * Number of unique alpha determinants 68241 .. >>>>> [ RES MEM : 24.694710 GB ] [ VIRT MEM : 29.958370 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5948.399388 s ] [ CPU TIME: 422795.154833 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 430138 * Number of threads for diagonalization 72 * Memory(Gb) 0.8819931223988533 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.0408336525 0.000000 0.150E-01 -153.9309229924 2.000000 0.260E-01 2 -154.0913022329 0.000001 0.628E-03 -154.0199392018 2.000001 0.199E-02 3 -154.0916803605 0.000000 0.449E-04 -154.0211626583 2.000000 0.151E-03 4 -154.0917348885 0.000000 0.204E-05 -154.0214186457 1.999999 0.292E-04 5 -154.0917390080 0.000000 0.121E-06 -154.0214607458 2.000000 0.167E-05 6 -154.0917392722 0.000000 0.637E-08 -154.0214640169 2.000000 0.108E-06 7 -154.0917392857 0.000000 0.484E-09 -154.0214641901 2.000000 0.504E-08 8 -154.0917392867 0.000000 0.397E-10 -154.0214641982 2.000000 0.429E-09 9 -154.0917392867 0.000000 0.234E-11 -154.0214641988 2.000000 0.229E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 25.193584 GB ] [ VIRT MEM : 30.555382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6206.567587 s ] [ CPU TIME: 440878.051517 s ] <<<<< .. .. >>>>> [ RES MEM : 24.809212 GB ] [ VIRT MEM : 30.074413 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6206.616794 s ] [ CPU TIME: 440881.586169 s ] <<<<< .. * Energy of state 1 -154.0917392867440 * S^2 of state 1 0.7882027215963222E-12 * Energy of state 2 -154.0214641987631 * S^2 of state 2 1.999999927503061 * Saved determinants 430138 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.6577924 1.520236 # Total weight 0.6577924 3.219157 .. >>>>> [ RES MEM : 24.743076 GB ] [ VIRT MEM : 30.006550 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6217.438929 s ] [ CPU TIME: 441055.447040 s ] <<<<< .. * Number of generators 421977 .. >>>>> [ RES MEM : 24.743076 GB ] [ VIRT MEM : 30.006550 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6217.440211 s ] [ CPU TIME: 441055.539609 s ] <<<<< .. * Number of selectors 421977 * Number of comb teeth 100 * pt2_n_tasks_max 43 * PT2 Energy denominator -154.0917392867440 * PT2 Energy denominator -154.0214641987631 .. >>>>> [ RES MEM : 25.046421 GB ] [ VIRT MEM : 30.309685 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6217.961915 s ] [ CPU TIME: 441089.432939 s ] <<<<< .. * Number of generators 96092 .. >>>>> [ RES MEM : 25.046421 GB ] [ VIRT MEM : 30.309685 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6217.962480 s ] [ CPU TIME: 441089.474119 s ] <<<<< .. * Number of selectors 96092 * Number of comb teeth 100 * pt2_n_tasks_max 10 * Number of tasks 144606 * Number of fragmented tasks 20281 * Number of threads for PT2 72 * Memory (Gb) 10.43901977255940 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3525503934 0.107E-02 1.4273041302 0.0575048287 664.6369 10 -154.3505634834 0.843E-03 1.4176721425 0.0570378041 668.6223 12 -154.3509273569 0.797E-03 1.4187844620 0.0571462820 687.4034 13 -154.3508150880 0.621E-03 1.4182284124 0.0571250243 729.9097 14 -154.3510324234 0.616E-03 1.4190502174 0.0571782866 773.2917 15 -154.3510480608 0.572E-03 1.4191483035 0.0571766331 816.5947 17 -154.3511439867 0.626E-03 1.4200333593 0.0571875116 926.8747 18 -154.3511835918 0.584E-03 1.4203503198 0.0571918074 1040.9529 22 -154.3514508524 0.518E-03 1.4220964835 0.0572353069 1057.6077 24 -154.3513632677 0.507E-03 1.4219039121 0.0572049026 1284.0474 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 24.618671 GB ] [ VIRT MEM : 29.326263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7503.752678 s ] [ CPU TIME: 533261.129326 s ] <<<<< .. * Number of generators 326771 .. >>>>> [ RES MEM : 24.618671 GB ] [ VIRT MEM : 29.326263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7503.764591 s ] [ CPU TIME: 533261.973626 s ] <<<<< .. * Number of selectors 326771 * Number of comb teeth 100 * pt2_n_tasks_max 33 * Number of tasks 521347 * Number of fragmented tasks 38606 * Number of threads for PT2 72 * Memory (Gb) 10.45130667526275 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2792474127 0.938E-03 1.4111321895 0.0567441110 909.6026 4 -154.2785761785 0.948E-03 1.4065165616 0.0566268964 1020.1735 5 -154.2791947235 0.986E-03 1.4089959287 0.0568042522 1051.8200 7 -154.2795533593 0.749E-03 1.4114149196 0.0568446051 1213.4304 8 -154.2793372564 0.527E-03 1.4105263682 0.0567785055 1509.7705 12 -154.2794648779 0.439E-03 1.4095071151 0.0568534064 1722.7637 13 -154.2794160570 0.406E-03 1.4088292541 0.0568560002 1760.0693 19 -154.2795832064 0.442E-03 1.4098582997 0.0568929024 2116.3505 ========== ================= =========== =============== =============== ================= n_d = 608306 Using pt2-matching weight in selection # PT2 weight 0.6577924 1.520236 # Total weight 0.6577924 3.219157 .. >>>>> [ RES MEM : 27.979137 GB ] [ VIRT MEM : 32.503002 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9622.899405 s ] [ CPU TIME: 685244.265308 s ] <<<<< .. * Number of generators 421977 .. >>>>> [ RES MEM : 27.979137 GB ] [ VIRT MEM : 32.503002 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9622.900597 s ] [ CPU TIME: 685244.352772 s ] <<<<< .. * Number of selectors 421977 * Number of comb teeth 100 * pt2_n_tasks_max 43 Using pt2-matching weight in selection # PT2 weight 0.7001617 1.428241 # Total weight 0.7001617 3.024354 * Correlation ratio 0.6164570087510763 Summary at N_det = 430138 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.09173929 -154.02146420 # Excit. (au) 0.00000000 0.07027509 # Excit. (eV) 0.00000000 1.91228329 # PT2 -0.25970374 0.00047701 -0.25806158 0.00038660 # rPT2 -0.24564783 0.00045119 -0.24416911 0.00036579 # # E+PT2 -154.35144302 0.00047701 -154.27952578 0.00038660 # E+rPT2 -154.33738711 0.00045119 -154.26563331 0.00036579 # Excit. (au) 0.00000000 0.00067459 0.07191724 0.00061400 # Excit. (eV) 0.00000000 0.01835659 1.95696867 0.01670790 # ============ ============================= ============================= N_det = 430138 N_states = 2 N_sop = 49237 * State 1 < S^2 > = 7.882027215963222E-013 E = -154.091739286744 Variance = 1.42245944197501 PT norm = 0.239206521314503 PT2 = -0.259703737636874 rPT2 = -0.245647827918321 E+PT2 = -154.351443024381 +/- 4.770084695296583E-004 E+rPT2 = -154.337387114662 +/- 4.511914056564041E-004 * State 2 < S^2 > = 1.99999992750306 E = -154.021464198763 Variance = 1.40914728443865 PT norm = 0.238530727539265 PT2 = -0.258061581087658 rPT2 = -0.244169113504911 E+PT2 = -154.279525779851 +/- 3.866048882354535E-004 E+rPT2 = -154.265633312268 +/- 3.657924300054996E-004 ----- Variational Energy difference (au | eV) Delta E = 7.027508798091731E-002 1.91228329305156 ----- Variational + perturbative Energy difference (au | eV) Delta E = 7.191724453013321E-002 1.95696866625939 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 7.175380239434048E-002 1.95252117747443 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.585702569753 Vee = 148.832719265809 Vecp = 0.000000000000000E+000 T = 153.822672380584 State 2 --------- Vnn = 98.8385716366158 Ven = -554.420270484762 Vee = 147.893971044397 Vecp = 0.000000000000000E+000 T = 153.666263604986 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2884 -154.38417169 -0.3499 -154.38716902 -0.4139 -154.39043391 -0.4754 -154.39235433 -0.5565 -154.40539595 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.3204 -154.31135293 0.07281875 1.98149998 -0.3787 -154.31346732 0.07370170 2.00552626 -0.4245 -154.31516193 0.07527198 2.04825569 -0.4617 -154.31785670 0.07449762 2.02718439 -0.5203 -154.32516878 0.08022718 2.18309349 =========== =================== =================== =================== * Number of unique beta determinants 158712 * Number of unique alpha determinants 158712 .. >>>>> [ RES MEM : 28.603447 GB ] [ VIRT MEM : 33.382767 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9774.857269 s ] [ CPU TIME: 695661.533471 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 1038445 * Number of threads for diagonalization 72 * Memory(Gb) 2.101594556123018 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.0917396094 0.000000 0.139E-01 -154.0214642590 2.000000 0.210E-01 2 -154.1447150494 0.000001 0.626E-03 -154.1061809100 2.000001 0.967E-03 3 -154.1451146072 0.000000 0.382E-04 -154.1070138525 2.000000 0.679E-04 4 -154.1451684204 0.000000 0.160E-05 -154.1071191651 2.000000 0.846E-05 5 -154.1451719181 0.000000 0.991E-07 -154.1071297566 2.000000 0.996E-06 6 -154.1451721497 0.000000 0.497E-08 -154.1071319110 2.000000 0.200E-06 7 -154.1451721606 0.000000 0.337E-09 -154.1071321867 2.000000 0.106E-07 8 -154.1451721613 0.000000 0.279E-10 -154.1071322095 2.000000 0.613E-09 9 -154.1451721614 0.000000 0.183E-11 -154.1071322107 2.000000 0.377E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 29.546921 GB ] [ VIRT MEM : 34.680824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11120.692420 s ] [ CPU TIME: 788920.163946 s ] <<<<< .. .. >>>>> [ RES MEM : 28.618462 GB ] [ VIRT MEM : 33.519680 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11120.813190 s ] [ CPU TIME: 788925.385122 s ] <<<<< .. * Energy of state 1 -154.1451721613636 * S^2 of state 1 0.1260134428679448E-12 * Energy of state 2 -154.1071322107480 * S^2 of state 2 1.999999940816853 * Saved determinants 1038445 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.7001617 1.428241 # Total weight 0.7001617 3.026023 .. >>>>> [ RES MEM : 28.504452 GB ] [ VIRT MEM : 33.404377 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11147.739734 s ] [ CPU TIME: 789292.709716 s ] <<<<< .. * Number of generators 1022227 .. >>>>> [ RES MEM : 28.504452 GB ] [ VIRT MEM : 33.404377 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11147.742277 s ] [ CPU TIME: 789292.892955 s ] <<<<< .. * Number of selectors 1022227 * Number of comb teeth 100 * pt2_n_tasks_max 103 * PT2 Energy denominator -154.1451721613636 * PT2 Energy denominator -154.1071322107480 .. >>>>> [ RES MEM : 29.237392 GB ] [ VIRT MEM : 34.136257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11148.965216 s ] [ CPU TIME: 789353.562937 s ] <<<<< .. * Number of generators 165285 .. >>>>> [ RES MEM : 29.237392 GB ] [ VIRT MEM : 34.136257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11148.965911 s ] [ CPU TIME: 789353.613445 s ] <<<<< .. * Number of selectors 165285 * Number of comb teeth 100 * pt2_n_tasks_max 17 * Number of tasks 275994 * Number of fragmented tasks 30377 * Number of threads for PT2 72 * Memory (Gb) 25.08286730181426 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3546286222 0.569E-03 1.2146086561 0.0430510084 696.2985 7 -154.3550471190 0.966E-03 1.2210369414 0.0430365724 723.4244 8 -154.3552055267 0.853E-03 1.2230183199 0.0430314124 799.1317 9 -154.3549727842 0.787E-03 1.2220422184 0.0429674574 1081.7054 12 -154.3549353684 0.677E-03 1.2214024645 0.0429751953 1144.2834 14 -154.3550676356 0.630E-03 1.2218168710 0.0430303483 1222.2324 18 -154.3546793884 0.480E-03 1.2192982130 0.0429689454 1278.3035 19 -154.3545879500 0.463E-03 1.2192765528 0.0429371808 1308.4194 20 -154.3545746008 0.439E-03 1.2190188641 0.0429377070 1449.8424 24 -154.3540043860 0.501E-03 1.2157876335 0.0428239874 1549.2014 27 -154.3540828320 0.463E-03 1.2164799009 0.0428377966 1796.0334 30 -154.3538782683 0.455E-03 1.2154115539 0.0427922938 1798.8614 32 -154.3537837905 0.436E-03 1.2151052030 0.0427759558 2071.6084 38 -154.3538394499 0.382E-03 1.2151079550 0.0427999378 2169.0781 42 -154.3539660304 0.371E-03 1.2157361700 0.0428206838 2216.5063 43 -154.3539862671 0.362E-03 1.2160005105 0.0428185362 2356.0752 44 -154.3540955498 0.371E-03 1.2168421832 0.0428349310 2509.8895 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 27.944485 GB ] [ VIRT MEM : 32.768188 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13662.846717 s ] [ CPU TIME: 969206.731989 s ] <<<<< .. * Number of generators 859387 .. >>>>> [ RES MEM : 27.944485 GB ] [ VIRT MEM : 32.768188 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13662.848976 s ] [ CPU TIME: 969206.893038 s ] <<<<< .. * Number of selectors 859387 * Number of comb teeth 100 * pt2_n_tasks_max 86 * Number of tasks 1652364 * Number of fragmented tasks 76205 * Number of threads for PT2 72 * Memory (Gb) 25.11983009237796 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2861685477 0.317E-03 1.0551381853 0.0361751443 1978.8643 4 -154.2853237342 0.950E-03 1.0538571231 0.0358764084 2015.9326 5 -154.2851512961 0.737E-03 1.0548436330 0.0357968458 2170.1805 6 -154.2848477800 0.674E-03 1.0539244342 0.0356962131 2297.1857 7 -154.2844598023 0.695E-03 1.0527550493 0.0355781990 2607.4112 ========== ================= =========== =============== =============== ================= n_d = 1468583 Using pt2-matching weight in selection # PT2 weight 0.7001617 1.428241 # Total weight 0.7001617 3.026023 .. >>>>> [ RES MEM : 32.196659 GB ] [ VIRT MEM : 36.743801 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16279.400138 s ] [ CPU TIME: 1156539.330140 s ] <<<<< .. * Number of generators 1022227 .. >>>>> [ RES MEM : 32.196659 GB ] [ VIRT MEM : 36.743801 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16279.402684 s ] [ CPU TIME: 1156539.513544 s ] <<<<< .. * Number of selectors 1022227 * Number of comb teeth 100 * pt2_n_tasks_max 103 Using pt2-matching weight in selection # PT2 weight 1.120951 0.8920993 # Total weight 1.120951 1.890096 * Correlation ratio 0.6911151565761048 Summary at N_det = 1038445 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.14517216 -154.10713221 # Excit. (au) 0.00000000 0.03803995 # Excit. (eV) 0.00000000 1.03512018 # PT2 -0.20892339 0.00037072 -0.17740018 0.00056154 # rPT2 -0.20034176 0.00035549 -0.17130853 0.00054226 # # E+PT2 -154.35409555 0.00037072 -154.28453239 0.00056154 # E+rPT2 -154.34551392 0.00035549 -154.27844074 0.00054226 # Excit. (au) 0.00000000 0.00052427 0.06956315 0.00067287 # Excit. (eV) 0.00000000 0.01426618 1.89291060 0.01830985 # ============ ============================= ============================= N_det = 1038445 N_states = 2 N_sop = 102880 * State 1 < S^2 > = 1.260134428679448E-013 E = -154.145172161364 Variance = 1.21684218315130 PT norm = 0.206966014204754 PT2 = -0.208923388478847 rPT2 = -0.200341762882197 E+PT2 = -154.354095549842 +/- 3.707165838132334E-004 E+rPT2 = -154.345513924246 +/- 3.554892272787764E-004 * State 2 < S^2 > = 1.99999994081685 E = -154.107132210748 Variance = 1.05355787981613 PT norm = 0.188572341678535 PT2 = -0.177400184234473 rPT2 = -0.171308533628374 E+PT2 = -154.284532394982 +/- 5.615418952967287E-004 E+rPT2 = -154.278440744376 +/- 5.422594067153581E-004 ----- Variational Energy difference (au | eV) Delta E = 3.803995061559817E-002 1.03512018441681 ----- Variational + perturbative Energy difference (au | eV) Delta E = 6.956315485997278E-002 1.89291059851545 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 6.707317986942485E-002 1.82515490142071 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.663502393028 Vee = 148.800725225239 Vecp = 0.000000000000000E+000 T = 153.879033369810 State 2 --------- Vnn = 98.8385716366158 Ven = -554.481794987254 Vee = 147.785568782512 Vecp = 0.000000000000000E+000 T = 153.750522357378 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2456 -154.38145038 -0.2884 -154.38259621 -0.3499 -154.38497247 -0.4139 -154.38778831 -0.4754 -154.38974700 -0.5565 -154.39978835 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.2442 -154.30855336 0.07289702 1.98362978 -0.3204 -154.30971094 0.07288527 1.98331000 -0.3787 -154.31112006 0.07385241 2.00962722 -0.4245 -154.31240017 0.07538814 2.05141660 -0.4617 -154.31423114 0.07551585 2.05489183 -0.5203 -154.31899747 0.08079087 2.19843247 =========== =================== =================== =================== * Number of unique beta determinants 333156 * Number of unique alpha determinants 333156 .. >>>>> [ RES MEM : 33.338032 GB ] [ VIRT MEM : 38.588737 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17116.971849 s ] [ CPU TIME: 1213675.375878 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 2506996 * Number of threads for diagonalization 72 * Memory(Gb) 4.845263618975878 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1071295659 2.000000 0.135E-01 -152.4004313808 0.873740 0.206E+04 2 -154.1669851687 2.000001 0.875E-03 -153.5285308961 0.190388 0.304E+03 3 -154.1678526262 2.000000 0.113E-03 -154.0776386260 0.015685 0.552E-01 4 -154.2184490952 0.000100 0.104E-02 -154.1681280166 2.000000 0.388E-04 5 -154.2205919107 0.000007 0.470E-04 -154.1682219352 2.000000 0.231E-05 6 -154.2206963028 0.000001 0.293E-05 -154.1682269663 2.000000 0.162E-06 7 -154.2207028438 0.000000 0.219E-06 -154.1682273061 2.000000 0.868E-08 8 -154.2207031880 0.000000 0.179E-07 -154.1682273263 2.000000 0.493E-09 9 -154.2207032121 0.000000 0.107E-08 -154.1682273275 2.000000 0.327E-10 10 -154.2207032137 0.000000 0.530E-10 -154.1682273276 2.000000 0.221E-11 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 35.684185 GB ] [ VIRT MEM : 41.361111 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25425.402219 s ] [ CPU TIME: 1782703.571801 s ] <<<<< .. .. >>>>> [ RES MEM : 33.330685 GB ] [ VIRT MEM : 38.558365 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25425.677367 s ] [ CPU TIME: 1782710.355769 s ] <<<<< .. * Energy of state 1 -154.2207032136772 * S^2 of state 1 0.9897836178441117E-10 * Energy of state 2 -154.1682273275702 * S^2 of state 2 2.000000012494108 * Saved determinants 2506996 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.120951 0.8920993 # Total weight 1.120951 1.940165 .. >>>>> [ RES MEM : 32.408180 GB ] [ VIRT MEM : 37.195282 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25490.922424 s ] [ CPU TIME: 1783502.039446 s ] <<<<< .. * Number of generators 2473552 .. >>>>> [ RES MEM : 32.408180 GB ] [ VIRT MEM : 37.195282 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25490.928112 s ] [ CPU TIME: 1783502.449585 s ] <<<<< .. * Number of selectors 2473552 * Number of comb teeth 100 * pt2_n_tasks_max 248 * PT2 Energy denominator -154.2207032136772 * PT2 Energy denominator -154.1682273275702 .. >>>>> [ RES MEM : 34.245022 GB ] [ VIRT MEM : 39.036152 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25494.083388 s ] [ CPU TIME: 1783623.808736 s ] <<<<< .. * Number of generators 445671 .. >>>>> [ RES MEM : 34.245022 GB ] [ VIRT MEM : 39.036152 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25494.084510 s ] [ CPU TIME: 1783623.809836 s ] <<<<< .. * Number of selectors 445671 * Number of comb teeth 100 * pt2_n_tasks_max 45 * Number of tasks 781932 * Number of fragmented tasks 51114 * Number of threads for PT2 72 * Memory (Gb) 60.44150044087321 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3622450341 0.411E-02 0.8922498953 0.0262830211 971.8378 4 -154.3600151262 0.374E-02 0.8778311828 0.0258818792 1269.2028 5 -154.3604594495 0.287E-02 0.8792545625 0.0260048050 1339.5158 6 -154.3604140332 0.231E-02 0.8804026053 0.0259578351 1357.7528 7 -154.3602138958 0.193E-02 0.8804468647 0.0258843512 1662.7518 8 -154.3601276167 0.166E-02 0.8791981173 0.0258955136 1761.1028 9 -154.3600098042 0.146E-02 0.8794435363 0.0258446041 2240.6650 14 -154.3600063579 0.946E-03 0.8780818390 0.0258733186 2295.8738 17 -154.3601921774 0.799E-03 0.8812358331 0.0258838088 2763.3458 22 -154.3601746484 0.589E-03 0.8804647185 0.0258877766 2891.4218 23 -154.3601795576 0.562E-03 0.8811105314 0.0258799198 3034.3897 24 -154.3602620349 0.545E-03 0.8819948554 0.0258937220 3197.5502 25 -154.3602301585 0.523E-03 0.8819993427 0.0258836892 3592.2338 29 -154.3601313590 0.485E-03 0.8820853768 0.0258383174 3820.4209 33 -154.3597775160 0.474E-03 0.8792848515 0.0257876496 4134.8261 36 -154.3598486169 0.448E-03 0.8800640522 0.0257947974 5024.4728 48 -154.3603759811 0.402E-03 0.8837734693 0.0258870520 5229.3559 49 -154.3604347525 0.399E-03 0.8841506746 0.0258982392 5555.8517 52 -154.3603900015 0.393E-03 0.8837084018 0.0258924803 5783.6008 60 -154.3605433498 0.344E-03 0.8853975564 0.0259098029 5831.1178 61 -154.3605747290 0.340E-03 0.8855654532 0.0259163962 6140.5380 65 -154.3605981112 0.321E-03 0.8859762552 0.0259116588 6917.6909 73 -154.3607146678 0.304E-03 0.8869458668 0.0259325829 7105.6247 78 -154.3606346776 0.292E-03 0.8863880631 0.0259188700 7956.9668 92 -154.3606367710 0.273E-03 0.8866609604 0.0259184042 8102.3488 93 -154.3606361497 0.270E-03 0.8866836576 0.0259184959 8162.2398 98 -154.3606052932 0.263E-03 0.8863442065 0.0259155221 8377.0258 104 -154.3606158130 0.239E-03 0.8865023252 0.0259152245 8407.3001 105 -154.3605938811 0.238E-03 0.8862821791 0.0259123526 8457.7776 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 27.612892 GB ] [ VIRT MEM : 32.652931 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33961.618902 s ] [ CPU TIME: 2390651.389819 s ] <<<<< .. * Number of generators 2033398 .. >>>>> [ RES MEM : 27.612892 GB ] [ VIRT MEM : 32.652931 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33961.623480 s ] [ CPU TIME: 2390651.394334 s ] <<<<< .. * Number of selectors 2033398 * Number of comb teeth 100 * pt2_n_tasks_max 204 * Number of tasks 4287387 * Number of fragmented tasks 123633 * Number of threads for PT2 72 * Memory (Gb) 60.52609592474997 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2967045463 0.102E-02 0.8281723559 0.0233410713 3745.4822 5 -154.2965165864 0.570E-03 0.8214071569 0.0234676188 4053.7423 6 -154.2969599652 0.654E-03 0.8239324347 0.0235641791 4443.3043 8 -154.2968306188 0.487E-03 0.8239394459 0.0235358772 4607.7873 9 -154.2969264917 0.439E-03 0.8252994526 0.0235356065 5179.7295 10 -154.2970604072 0.414E-03 0.8278487549 0.0235204669 6044.0063 13 -154.2965765382 0.375E-03 0.8257971611 0.0234101562 7129.9312 14 -154.2967059480 0.371E-03 0.8268525883 0.0234226048 7313.1907 20 -154.2969756508 0.309E-03 0.8278632230 0.0234842309 7632.7743 22 -154.2969151534 0.283E-03 0.8270888723 0.0234867096 7897.7882 24 -154.2966526943 0.364E-03 0.8251482615 0.0234434792 8126.0362 25 -154.2967554712 0.364E-03 0.8254040707 0.0234768968 9309.0813 27 -154.2967020800 0.381E-03 0.8257661599 0.0234505148 9772.6575 31 -154.2967566884 0.358E-03 0.8266598042 0.0234498501 10952.9033 32 -154.2968830051 0.369E-03 0.8285727174 0.0234517590 11323.4412 35 -154.2969374387 0.400E-03 0.8290388238 0.0234602750 11786.6090 39 -154.2969729091 0.370E-03 0.8288701776 0.0234682935 12288.0833 42 -154.2969380039 0.345E-03 0.8286642475 0.0234570890 12373.9101 44 -154.2969847257 0.337E-03 0.8291873331 0.0234617780 12916.9434 45 -154.2970637744 0.333E-03 0.8297014040 0.0234774109 13940.0784 51 -154.2970575951 0.303E-03 0.8296994749 0.0234755300 14297.2093 52 -154.2969904153 0.305E-03 0.8291559150 0.0234684107 15358.3972 53 -154.2970307332 0.302E-03 0.8292805327 0.0234781426 17004.7743 67 -154.2970464365 0.278E-03 0.8294855693 0.0234826858 17487.5046 73 -154.2969337516 0.261E-03 0.8284745100 0.0234757498 17812.3077 74 -154.2968785208 0.263E-03 0.8280550754 0.0234690396 18202.9963 77 -154.2967704545 0.260E-03 0.8270058419 0.0234579891 18233.3984 78 -154.2967802632 0.256E-03 0.8271364654 0.0234583283 18368.8533 79 -154.2968080568 0.255E-03 0.8274325561 0.0234620673 18385.1211 80 -154.2967983018 0.252E-03 0.8274840944 0.0234569637 19002.5195 ========== ================= =========== =============== =============== ================= n_d = 3545427 Using pt2-matching weight in selection # PT2 weight 1.120951 0.8920993 # Total weight 1.120951 1.940165 .. >>>>> [ RES MEM : 32.174202 GB ] [ VIRT MEM : 36.428631 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52984.213806 s ] [ CPU TIME: 3754529.783189 s ] <<<<< .. * Number of generators 2473552 .. >>>>> [ RES MEM : 32.174202 GB ] [ VIRT MEM : 36.428631 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52984.219329 s ] [ CPU TIME: 3754530.052338 s ] <<<<< .. * Number of selectors 2473552 * Number of comb teeth 100 * pt2_n_tasks_max 248 Using pt2-matching weight in selection # PT2 weight 1.628382 0.6141065 # Total weight 1.628382 1.335578 * Correlation ratio 0.7934429146823572 Summary at N_det = 2506996 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.22070321 -154.16822733 # Excit. (au) 0.00000000 0.05247589 # Excit. (eV) 0.00000000 1.42794215 # PT2 -0.13989067 0.00023799 -0.12862657 0.00024500 # rPT2 -0.13635733 0.00023198 -0.12567730 0.00023938 # # E+PT2 -154.36059388 0.00023799 -154.29685390 0.00024500 # E+rPT2 -154.35706054 0.00023198 -154.29390463 0.00023938 # Excit. (au) 0.00000000 0.00033657 0.06373998 0.00034156 # Excit. (eV) 0.00000000 0.00915853 1.73445399 0.00929434 # ============ ============================= ============================= N_det = 2506996 N_states = 2 N_sop = 244112 * State 1 < S^2 > = 9.897836178441117E-011 E = -154.220703213677 Variance = 0.886282179119590 PT norm = 0.160973142378134 PT2 = -0.139890667410131 rPT2 = -0.136357328245526 E+PT2 = -154.360593881087 +/- 2.379907253174712E-004 E+rPT2 = -154.357060541923 +/- 2.319795884336108E-004 * State 2 < S^2 > = 2.00000001249411 E = -154.168227327570 Variance = 0.827738122239824 PT norm = 0.153189318751819 PT2 = -0.128626569229718 rPT2 = -0.125677304035554 E+PT2 = -154.296853896800 +/- 2.449982264525993E-004 E+rPT2 = -154.293904631606 +/- 2.393806876638738E-004 ----- Variational Energy difference (au | eV) Delta E = 5.247588610694720E-002 1.42794215096024 ----- Variational + perturbative Energy difference (au | eV) Delta E = 6.373998428735975E-002 1.73445399435409 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 6.315591031693657E-002 1.71856052587704 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.794036246772 Vee = 148.766975234412 Vecp = 0.000000000000000E+000 T = 153.967786162067 State 2 --------- Vnn = 98.8385716366158 Ven = -554.748718218423 Vee = 147.899325077301 Vecp = 0.000000000000000E+000 T = 153.842594176936 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2003 -154.38166756 -0.2456 -154.38160246 -0.2884 -154.38202029 -0.3499 -154.38339181 -0.4139 -154.38544398 -0.4754 -154.38717139 -0.5565 -154.39460108 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1713 -154.33649519 0.04517236 1.22920313 -0.2442 -154.32131593 0.06028653 1.64048066 -0.3204 -154.31768248 0.06433781 1.75072175 -0.3787 -154.31692743 0.06646439 1.80858875 -0.4245 -154.31692515 0.06851883 1.86449308 -0.4617 -154.31763525 0.06953614 1.89217540 -0.5203 -154.32039974 0.07420134 2.01912200 =========== =================== =================== =================== * Number of unique beta determinants 643357 * Number of unique alpha determinants 643357 .. >>>>> [ RES MEM : 34.535275 GB ] [ VIRT MEM : 39.831913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56946.623267 s ] [ CPU TIME: 4022264.789042 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 6052427 * Number of threads for diagonalization 72 * Memory(Gb) 10.96282232552767 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.2207032622 0.000000 0.886E-02 -154.1682273301 2.000000 0.671E-02 2 -154.2622839319 0.000001 0.216E-03 -154.1994357066 2.000000 0.175E-02 3 -154.2625983239 0.000000 0.404E-04 -154.2009334281 2.000000 0.248E-03 4 -154.2626351473 0.000000 0.174E-05 -154.2025307782 2.000000 0.934E-04 5 -154.2626391203 0.000000 0.252E-06 -154.2026727138 2.000000 0.113E-04 6 -154.2626395808 0.000000 0.160E-07 -154.2026888689 2.000000 0.635E-06 7 -154.2626396191 0.000000 0.114E-08 -154.2026901993 2.000000 0.409E-07 8 -154.2626396217 0.000000 0.797E-10 -154.2026903007 2.000000 0.339E-08 9 -154.2626396219 0.000000 0.606E-11 -154.2026903087 2.000000 0.230E-09 10 -154.2626396219 0.000000 0.518E-12 -154.2026903093 2.000000 0.160E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 40.739124 GB ] [ VIRT MEM : 47.129276 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96169.319301 s ] [ CPU TIME: 6676463.191359 s ] <<<<< .. .. >>>>> [ RES MEM : 34.876919 GB ] [ VIRT MEM : 40.183460 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96170.027204 s ] [ CPU TIME: 6676469.495302 s ] <<<<< .. * Energy of state 1 -154.2626396218837 * S^2 of state 1 0.5110335263612911E-12 * Energy of state 2 -154.2026903092681 * S^2 of state 2 2.000000070285018 * Saved determinants 6052427 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.628382 0.6141065 # Total weight 1.628382 1.441862 .. >>>>> [ RES MEM : 33.489162 GB ] [ VIRT MEM : 38.039600 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96319.154170 s ] [ CPU TIME: 6678253.991113 s ] <<<<< .. * Number of generators 5970252 .. >>>>> [ RES MEM : 33.489162 GB ] [ VIRT MEM : 38.039600 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96319.167968 s ] [ CPU TIME: 6678254.982638 s ] <<<<< .. * Number of selectors 5970252 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.2626396218837 * PT2 Energy denominator -154.2026903092681 .. >>>>> [ RES MEM : 37.648361 GB ] [ VIRT MEM : 42.205620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96327.498046 s ] [ CPU TIME: 6678523.453398 s ] <<<<< .. * Number of generators 1295292 .. >>>>> [ RES MEM : 37.648361 GB ] [ VIRT MEM : 42.205620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96327.501176 s ] [ CPU TIME: 6678523.456467 s ] <<<<< .. * Number of selectors 1295292 * Number of comb teeth 100 * pt2_n_tasks_max 130 * Number of tasks 2260048 * Number of fragmented tasks 68106 * Number of threads for PT2 65 * Memory (Gb) 131.9174357311427 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3620166373 0.210E-02 0.6740391128 0.0168177997 2260.5055 4 -154.3625504540 0.142E-02 0.6756744312 0.0169642290 2952.8304 6 -154.3629091679 0.919E-03 0.6791206013 0.0170054375 3324.8619 7 -154.3635214881 0.100E-02 0.6818568351 0.0171267552 3409.7078 8 -154.3630220157 0.101E-02 0.6785115221 0.0170313448 3719.9791 9 -154.3632934419 0.932E-03 0.6802015882 0.0171063303 4009.2549 11 -154.3633259976 0.907E-03 0.6809227536 0.0171366489 4133.7974 12 -154.3635796234 0.861E-03 0.6836203191 0.0171514577 4901.1089 14 -154.3640012333 0.789E-03 0.6864153320 0.0172299923 5137.4639 15 -154.3638857872 0.742E-03 0.6858627102 0.0172021285 6343.3314 20 -154.3642288636 0.607E-03 0.6869439683 0.0172907482 6562.7993 23 -154.3642994617 0.651E-03 0.6866979006 0.0173075255 7650.1449 25 -154.3640519776 0.627E-03 0.6851628350 0.0172579969 8163.8616 29 -154.3638337703 0.562E-03 0.6830888202 0.0172252311 8449.9212 30 -154.3640906490 0.538E-03 0.6849132213 0.0172670946 8649.0148 31 -154.3640000615 0.528E-03 0.6840101640 0.0172579999 8704.1484 32 -154.3640617322 0.515E-03 0.6843181382 0.0172734426 8817.5352 33 -154.3641253188 0.503E-03 0.6844157529 0.0172892856 9000.7117 34 -154.3642975871 0.518E-03 0.6853166110 0.0173191775 10287.3898 40 -154.3641938026 0.454E-03 0.6847957401 0.0172981206 10671.2033 42 -154.3642929284 0.438E-03 0.6861004466 0.0173030571 11409.7478 44 -154.3642203809 0.422E-03 0.6854006501 0.0172944776 12145.0921 49 -154.3645832800 0.414E-03 0.6877685617 0.0173600503 13971.6641 53 -154.3645397716 0.393E-03 0.6874940354 0.0173470097 14221.6640 56 -154.3644497182 0.377E-03 0.6870483484 0.0173279995 14569.6895 68 -154.3644830283 0.328E-03 0.6873193398 0.0173312049 14595.3933 69 -154.3644587793 0.324E-03 0.6870333540 0.0173297243 14906.2984 71 -154.3645401776 0.320E-03 0.6876314692 0.0173408078 15086.8773 73 -154.3645535913 0.311E-03 0.6878644754 0.0173426716 15749.5171 77 -154.3645104994 0.308E-03 0.6874876353 0.0173331775 17664.7972 91 -154.3645236757 0.276E-03 0.6874358484 0.0173346758 17908.3295 92 -154.3645318365 0.273E-03 0.6876080732 0.0173325134 18348.0162 95 -154.3646332894 0.259E-03 0.6880881400 0.0173529239 18355.4047 96 -154.3646421753 0.256E-03 0.6881613259 0.0173535938 18837.3583 97 -154.3646890259 0.258E-03 0.6886280821 0.0173592839 19494.6935 104 -154.3646201523 0.249E-03 0.6880255104 0.0173490121 19695.6311 105 -154.3646526363 0.248E-03 0.6883484151 0.0173526375 19813.4298 108 -154.3646523181 0.244E-03 0.6884420018 0.0173520361 19859.3801 110 -154.3646716401 0.241E-03 0.6886748592 0.0173541616 19971.8169 111 -154.3646450641 0.241E-03 0.6884595632 0.0173501310 20441.1890 112 -154.3646967560 0.234E-03 0.6888827329 0.0173564128 22936.1021 123 -154.3646875450 0.218E-03 0.6888953280 0.0173529799 23582.1026 137 -154.3646585574 0.213E-03 0.6884648919 0.0173536093 23685.9188 139 -154.3646413223 0.210E-03 0.6883027642 0.0173509065 23720.8495 140 -154.3646764376 0.212E-03 0.6885691456 0.0173559849 23914.9430 142 -154.3646863946 0.211E-03 0.6887190732 0.0173558974 24183.6832 143 -154.3646694429 0.210E-03 0.6886339144 0.0173526708 24406.4300 144 -154.3646889533 0.209E-03 0.6887677574 0.0173557174 24790.2841 147 -154.3647153785 0.206E-03 0.6889732262 0.0173607856 24941.8401 149 -154.3647138140 0.203E-03 0.6889154705 0.0173611735 25069.3657 150 -154.3647055607 0.202E-03 0.6889169076 0.0173587860 25077.9890 151 -154.3647256784 0.201E-03 0.6891190040 0.0173610601 25307.1940 152 -154.3647736048 0.193E-03 0.6892820202 0.0173731420 25383.9828 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 38.097561 GB ] [ VIRT MEM : 43.820312 GB ] <<<<< .. .. >>>>> [ WALL TIME: 121732.697809 s ] [ CPU TIME: 8324616.678744 s ] <<<<< .. * Number of generators 4681350 .. >>>>> [ RES MEM : 38.097561 GB ] [ VIRT MEM : 43.820312 GB ] <<<<< .. .. >>>>> [ WALL TIME: 121732.707743 s ] [ CPU TIME: 8324616.688599 s ] <<<<< .. * Number of selectors 4681350 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 9413162 * Number of fragmented tasks 175319 * Number of threads for PT2 64 * Memory (Gb) 130.1081526968628 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3073655360 0.203E-02 0.7042397235 0.0179373219 7254.6994 5 -154.3090194207 0.195E-02 0.7207632405 0.0181439081 8676.2857 6 -154.3084137928 0.170E-02 0.7159492581 0.0180396599 11581.0836 10 -154.3080287501 0.100E-02 0.7127295547 0.0179902897 11662.5872 11 -154.3080959364 0.100E-02 0.7135457079 0.0179893275 12999.7933 14 -154.3077738491 0.846E-03 0.7118557073 0.0179276194 13093.8776 15 -154.3079117777 0.799E-03 0.7125002878 0.0179537797 13202.7974 17 -154.3077851643 0.709E-03 0.7115347449 0.0179480261 14380.3702 19 -154.3078177341 0.723E-03 0.7115250087 0.0179585377 15271.4772 21 -154.3080852368 0.693E-03 0.7134747068 0.0179911737 15942.1481 22 -154.3081675703 0.666E-03 0.7145799001 0.0179926566 16373.5231 24 -154.3080292715 0.620E-03 0.7138530951 0.0179697061 16895.5866 25 -154.3080437613 0.595E-03 0.7134802749 0.0179843346 18164.1356 28 -154.3081244616 0.602E-03 0.7135291928 0.0180115719 18178.9285 29 -154.3082218632 0.561E-03 0.7139691719 0.0180284811 19358.6880 30 -154.3082871060 0.546E-03 0.7143792926 0.0180378281 19935.3086 32 -154.3083164677 0.523E-03 0.7150870304 0.0180338402 20111.7264 33 -154.3084270896 0.519E-03 0.7158892056 0.0180500311 21184.3208 35 -154.3084179607 0.506E-03 0.7160638013 0.0180438746 21284.3005 36 -154.3084578632 0.494E-03 0.7161232747 0.0180562133 23054.1382 37 -154.3084606558 0.480E-03 0.7162424678 0.0180508519 24017.9826 41 -154.3082213354 0.450E-03 0.7146492885 0.0180056605 24259.7171 42 -154.3080261082 0.471E-03 0.7135632702 0.0179661544 25761.7170 43 -154.3080945875 0.465E-03 0.7142105227 0.0179728644 26213.5288 46 -154.3082172817 0.461E-03 0.7146894099 0.0179940849 26574.9852 47 -154.3081948574 0.452E-03 0.7146965939 0.0179865866 27697.4404 50 -154.3082729153 0.435E-03 0.7153810781 0.0179960252 28004.7271 51 -154.3083621093 0.436E-03 0.7161077897 0.0180086229 30359.0784 58 -154.3082501008 0.388E-03 0.7147329133 0.0180060762 32049.0859 62 -154.3082475543 0.389E-03 0.7148115967 0.0180059341 32218.1113 63 -154.3082655502 0.384E-03 0.7148447988 0.0180106369 32450.4332 64 -154.3082885163 0.378E-03 0.7149858087 0.0180133850 32878.3730 67 -154.3083006424 0.362E-03 0.7153126388 0.0180091876 32987.6987 68 -154.3083265486 0.358E-03 0.7156091500 0.0180103625 33514.2577 70 -154.3083692271 0.366E-03 0.7155613145 0.0180257109 34118.5426 71 -154.3083435173 0.362E-03 0.7152260995 0.0180239502 34385.4307 72 -154.3083147541 0.358E-03 0.7150378438 0.0180185533 34753.0972 74 -154.3083399102 0.350E-03 0.7153054327 0.0180214217 35390.2057 77 -154.3083476334 0.336E-03 0.7151826658 0.0180269306 35684.6861 78 -154.3082792694 0.339E-03 0.7146136091 0.0180179704 36560.8040 79 -154.3082946359 0.335E-03 0.7146981426 0.0180212291 37529.1900 80 -154.3083167757 0.332E-03 0.7147874582 0.0180264175 38592.5313 85 -154.3082687098 0.323E-03 0.7143771435 0.0180180407 39496.6738 87 -154.3082350708 0.319E-03 0.7141787175 0.0180120090 40173.2594 89 -154.3081772438 0.316E-03 0.7136334319 0.0180041025 41215.7755 94 -154.3080518611 0.310E-03 0.7128031585 0.0179829765 42096.6693 97 -154.3080736517 0.300E-03 0.7130597595 0.0179837793 42402.8408 100 -154.3081220291 0.300E-03 0.7133445205 0.0179911613 43531.1624 103 -154.3080900579 0.296E-03 0.7133156413 0.0179832295 44021.5708 105 -154.3081268685 0.291E-03 0.7135897697 0.0179894150 45660.4615 107 -154.3081485198 0.287E-03 0.7137872627 0.0179918204 45748.6944 111 -154.3081056912 0.279E-03 0.7137117254 0.0179809811 46640.6663 115 -154.3081446072 0.289E-03 0.7138584226 0.0179903662 47739.2622 118 -154.3081378026 0.283E-03 0.7139477359 0.0179865336 47783.8253 119 -154.3081992034 0.287E-03 0.7143799646 0.0179950800 48035.0123 120 -154.3081661716 0.286E-03 0.7140975760 0.0179911181 48364.3503 122 -154.3081901970 0.282E-03 0.7142614469 0.0179945030 49574.5293 123 -154.3082025245 0.280E-03 0.7143858865 0.0179955129 50256.7921 125 -154.3082057122 0.279E-03 0.7141962076 0.0180004749 50836.3047 127 -154.3082044729 0.262E-03 0.7142312621 0.0180001522 51360.9776 131 -154.3082478085 0.255E-03 0.7144789743 0.0180077363 52451.7811 133 -154.3082718111 0.252E-03 0.7147263069 0.0180105193 52887.1179 134 -154.3082792433 0.250E-03 0.7148317047 0.0180104398 52917.6970 135 -154.3082443927 0.251E-03 0.7146095852 0.0180036183 53719.1214 141 -154.3083358089 0.247E-03 0.7152685487 0.0180179816 54183.1007 142 -154.3083279410 0.245E-03 0.7152206401 0.0180167157 54254.4751 143 -154.3083347190 0.244E-03 0.7153386207 0.0180166585 54658.4975 147 -154.3082697292 0.240E-03 0.7149265067 0.0180049529 57331.1026 151 -154.3082346013 0.237E-03 0.7145115128 0.0180025050 58390.6799 157 -154.3081584155 0.221E-03 0.7138238247 0.0179930278 58889.2088 158 -154.3081709168 0.220E-03 0.7138592964 0.0179960562 59660.4774 163 -154.3081998750 0.214E-03 0.7138911055 0.0180038220 60544.7399 169 -154.3082259472 0.214E-03 0.7139851199 0.0180115864 61023.4055 170 -154.3082124870 0.213E-03 0.7139214824 0.0180092229 61248.3784 171 -154.3081917730 0.212E-03 0.7137538446 0.0180066118 61439.2713 172 -154.3081907149 0.211E-03 0.7137122562 0.0180070897 62697.4786 174 -154.3081932455 0.216E-03 0.7138151125 0.0180058944 63308.3581 180 -154.3081669213 0.211E-03 0.7133765680 0.0180067315 64242.5114 181 -154.3081522034 0.210E-03 0.7132006668 0.0180053503 64445.9581 182 -154.3081703479 0.210E-03 0.7133793082 0.0180072489 66089.9493 ========== ================= =========== =============== =============== ================= n_d = 8559424 Using pt2-matching weight in selection # PT2 weight 1.628382 0.6141065 # Total weight 1.628382 1.441862 .. >>>>> [ RES MEM : 44.748203 GB ] [ VIRT MEM : 48.964970 GB ] <<<<< .. .. >>>>> [ WALL TIME: 187869.620934 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 5970252 .. >>>>> [ RES MEM : 44.748203 GB ] [ VIRT MEM : 48.964970 GB ] <<<<< .. .. >>>>> [ WALL TIME: 187869.633874 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 5970252 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 1.508924 0.6627238 # Total weight 1.508924 1.556011 * Correlation ratio 0.8492829196938917 Summary at N_det = 6052427 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.26263962 -154.20269031 # Excit. (au) 0.00000000 0.05994931 # Excit. (eV) 0.00000000 1.63130452 # PT2 -0.10213946 0.00019176 -0.10553364 0.00020820 # rPT2 -0.10039536 0.00018849 -0.10366618 0.00020452 # # E+PT2 -154.36477908 0.00019176 -154.30822395 0.00020820 # E+rPT2 -154.36303498 0.00018849 -154.30635649 0.00020452 # Excit. (au) 0.00000000 0.00027120 0.05655514 0.00028306 # Excit. (eV) 0.00000000 0.00737961 1.53894423 0.00770243 # ============ ============================= ============================= N_det = 6052427 N_states = 2 N_sop = 555205 * State 1 < S^2 > = 5.110335263612911E-013 E = -154.262639621884 Variance = 0.689401558433621 PT norm = 0.131804234694927 PT2 = -0.102139462852015 rPT2 = -0.100395358907856 E+PT2 = -154.364779084736 +/- 1.917642359055984E-004 E+rPT2 = -154.363034980792 +/- 1.884897252428969E-004 * State 2 < S^2 > = 2.00000007028502 E = -154.202690309268 Variance = 0.713783733502032 PT norm = 0.134216997162435 PT2 = -0.105533639881640 rPT2 = -0.103666176405376 E+PT2 = -154.308223949150 +/- 2.082038201896823E-004 E+rPT2 = -154.306356485673 +/- 2.045195633947972E-004 ----- Variational Energy difference (au | eV) Delta E = 5.994931261562897E-002 1.63130452395765 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.655513558600370E-002 1.53894422653370 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.667849511812051E-002 1.54230101169162 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.887224271721 Vee = 148.759414985553 Vecp = 0.000000000000000E+000 T = 154.026598027669 State 2 --------- Vnn = 98.8385716366158 Ven = -555.167221197566 Vee = 148.191583367681 Vecp = 0.000000000000000E+000 T = 153.934375884001 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1364 -154.37971388 -0.2003 -154.38083228 -0.2456 -154.38101131 -0.2884 -154.38137372 -0.3499 -154.38237283 -0.4139 -154.38394104 -0.4754 -154.38539161 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1257 -154.36500119 0.01471269 0.40035271 -0.1713 -154.34652895 0.03430332 0.93344136 -0.2442 -154.33096945 0.05004186 1.36170890 -0.3204 -154.32547274 0.05590098 1.52114365 -0.3787 -154.32354821 0.05882461 1.60069993 -0.4245 -154.32275929 0.06118175 1.66484084 -0.4617 -154.32277293 0.06261868 1.70394161 =========== =================== =================== =================== * Number of unique beta determinants 1319457 * Number of unique alpha determinants 1319457 .. >>>>> [ RES MEM : 52.036251 GB ] [ VIRT MEM : 58.934349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 203456.589105 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 14611860 * Number of threads for diagonalization 72 * Memory(Gb) 25.39974025636911 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.2626396225 0.000000 0.225E-02 -154.2026903106 2.000000 0.267E-02 2 -154.2732419948 0.000000 0.239E-03 -154.2153541526 2.000000 0.470E-03 3 -154.2735156032 0.000000 0.488E-04 -154.2157830174 2.000000 0.757E-04 4 -154.2735963882 0.000000 0.112E-04 -154.2161137247 2.000000 0.801E-04 5 -154.2736159251 0.000000 0.732E-06 -154.2162580094 2.000000 0.472E-05 6 -154.2736172255 0.000000 0.752E-07 -154.2162728896 2.000000 0.152E-05 7 -154.2736173981 0.000000 0.773E-08 -154.2162756274 2.000000 0.997E-07 8 -154.2736174142 0.000000 0.844E-09 -154.2162759049 2.000000 0.975E-08 9 -154.2736174162 0.000000 0.858E-10 -154.2162759252 2.000000 0.672E-09 10 -154.2736174164 0.000000 0.753E-11 -154.2162759270 2.000000 0.835E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 67.349689 GB ] [ VIRT MEM : 76.858067 GB ] <<<<< .. .. >>>>> [ WALL TIME: 359168.561309 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 53.197208 GB ] [ VIRT MEM : 60.091938 GB ] <<<<< .. .. >>>>> [ WALL TIME: 359170.337592 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -154.2736174163521 * S^2 of state 1 0.5684928839191587E-11 * Energy of state 2 -154.2162759270322 * S^2 of state 2 1.999999959988418 * Saved determinants 14611860 Using pt2-matching weight in selection # PT2 weight 1.508924 0.6627238 # Total weight 1.508924 1.630018 .. >>>>> [ RES MEM : 50.533222 GB ] [ VIRT MEM : 55.518879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 359526.273045 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 14350798 .. >>>>> [ RES MEM : 50.533222 GB ] [ VIRT MEM : 55.518879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 359526.304368 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 14350798 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.2736174163521 * PT2 Energy denominator -154.2162759270322 .. >>>>> [ RES MEM : 54.004364 GB ] [ VIRT MEM : 59.008148 GB ] <<<<< .. .. >>>>> [ WALL TIME: 359542.454669 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 5498920 .. >>>>> [ RES MEM : 54.004364 GB ] [ VIRT MEM : 59.008148 GB ] <<<<< .. .. >>>>> [ WALL TIME: 359542.466287 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 5498920 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 7672321 * Number of fragmented tasks 72747 * Number of threads for PT2 26 * Memory (Gb) 114.9832884535194 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3718613474 0.723E-03 0.6773550834 0.0162349067 8394.7353 4 -154.3710429393 0.102E-02 0.6764170332 0.0160228680 9462.5122 5 -154.3699125768 0.143E-02 0.6676349172 0.0158463817 10537.1265 6 -154.3697385987 0.116E-02 0.6653893528 0.0158604629 12003.0365 7 -154.3687849106 0.139E-02 0.6593304625 0.0156896976 13221.7656 8 -154.3686531173 0.121E-02 0.6589951920 0.0156513259 14291.6554 9 -154.3689498044 0.111E-02 0.6604814044 0.0157102086 15495.1689 10 -154.3690581329 0.999E-03 0.6618499232 0.0157209864 17287.3777 12 -154.3684921497 0.942E-03 0.6584387991 0.0156138012 18145.2588 13 -154.3684883061 0.864E-03 0.6590601206 0.0156046698 18432.7696 14 -154.3686028654 0.807E-03 0.6605653288 0.0156088967 19892.3406 15 -154.3684063576 0.776E-03 0.6572902842 0.0156174897 20838.3003 17 -154.3683337698 0.705E-03 0.6550407417 0.0156325483 21762.9265 18 -154.3682513064 0.669E-03 0.6548603225 0.0156052573 22737.1598 19 -154.3685067018 0.659E-03 0.6558314544 0.0156620332 24101.7459 20 -154.3683864712 0.637E-03 0.6550847966 0.0156414809 25506.9027 22 -154.3681885085 0.611E-03 0.6541480577 0.0155919578 26332.1038 23 -154.3683810404 0.615E-03 0.6563871870 0.0156074880 27161.2355 24 -154.3683410740 0.590E-03 0.6561657580 0.0155997977 28022.0763 25 -154.3683034257 0.567E-03 0.6562343375 0.0155847608 28785.6808 26 -154.3681790476 0.559E-03 0.6549463697 0.0155752839 29252.4635 27 -154.3681447865 0.527E-03 0.6547522736 0.0155694052 30588.9797 28 -154.3680559238 0.515E-03 0.6543542300 0.0155471917 32360.1267 29 -154.3681929868 0.516E-03 0.6554338307 0.0155641490 33287.9145 30 -154.3683206360 0.515E-03 0.6565354969 0.0155788328 34712.4578 32 -154.3682724494 0.483E-03 0.6557414884 0.0155844123 35541.1861 33 -154.3683983240 0.485E-03 0.6569978622 0.0155933985 36147.7817 34 -154.3684225497 0.471E-03 0.6572022955 0.0155960732 36962.0898 35 -154.3685156459 0.467E-03 0.6579256861 0.0156099987 38952.0328 36 -154.3685754019 0.458E-03 0.6578861487 0.0156253644 40043.2988 39 -154.3684126889 0.448E-03 0.6560362746 0.0156147341 40431.6917 40 -154.3683203496 0.447E-03 0.6552879508 0.0156013414 40837.0835 41 -154.3682342765 0.444E-03 0.6548895525 0.0155824794 41710.5638 42 -154.3682588354 0.434E-03 0.6552178679 0.0155813169 42808.4273 43 -154.3682523297 0.424E-03 0.6552085772 0.0155800296 43282.7402 44 -154.3681531627 0.426E-03 0.6544327449 0.0155657951 44774.6239 46 -154.3681598800 0.407E-03 0.6546300906 0.0155636038 44874.9888 47 -154.3681727146 0.399E-03 0.6546929106 0.0155674130 45773.6520 48 -154.3681858642 0.384E-03 0.6548890661 0.0155681570 46264.9509 49 -154.3681706140 0.377E-03 0.6546166995 0.0155672703 46795.7214 50 -154.3682256157 0.373E-03 0.6550225680 0.0155744579 47562.0222 51 -154.3681446947 0.375E-03 0.6543783499 0.0155623808 48290.4852 52 -154.3681028347 0.370E-03 0.6538798601 0.0155591691 49114.6186 53 -154.3680518420 0.366E-03 0.6533083678 0.0155552729 49295.0123 54 -154.3679986380 0.363E-03 0.6529191251 0.0155465541 49929.8083 55 -154.3679906849 0.357E-03 0.6527976551 0.0155471703 50605.2584 56 -154.3679575684 0.352E-03 0.6522878235 0.0155464980 50920.0299 57 -154.3679556904 0.346E-03 0.6524193755 0.0155443461 51455.9497 58 -154.3679454961 0.340E-03 0.6522976361 0.0155432485 52002.5901 59 -154.3678083358 0.350E-03 0.6513595013 0.0155181531 52220.3634 60 -154.3677699363 0.347E-03 0.6512324765 0.0155069662 52878.6263 61 -154.3676822190 0.352E-03 0.6504497786 0.0154963324 53343.9998 62 -154.3677106633 0.348E-03 0.6507280418 0.0154979744 53616.9718 63 -154.3677481003 0.344E-03 0.6509158624 0.0155043867 54233.1041 64 -154.3677659824 0.339E-03 0.6511085960 0.0155064522 54657.4871 65 -154.3677855753 0.334E-03 0.6510726524 0.0155132297 55134.5983 67 -154.3677348416 0.328E-03 0.6507780198 0.0155027936 55977.8885 69 -154.3676977875 0.320E-03 0.6504813890 0.0154968764 56624.6004 70 -154.3676687195 0.317E-03 0.6503619534 0.0154888820 57000.8761 71 -154.3677743877 0.309E-03 0.6511027337 0.0155032610 57679.1242 72 -154.3677419866 0.307E-03 0.6507301576 0.0155012266 57719.0642 73 -154.3677428255 0.303E-03 0.6507168669 0.0155017759 58126.6204 74 -154.3677554723 0.299E-03 0.6507925636 0.0155044627 60655.3289 77 -154.3677511656 0.291E-03 0.6508205886 0.0155023072 60880.3953 78 -154.3677278319 0.289E-03 0.6504718684 0.0155021979 61433.3289 79 -154.3676907160 0.287E-03 0.6500439925 0.0154992423 61585.6428 80 -154.3676752211 0.284E-03 0.6498518337 0.0154980493 62416.5806 81 -154.3676676813 0.281E-03 0.6498841250 0.0154968828 62762.9874 82 -154.3676204986 0.281E-03 0.6494742069 0.0154906572 63245.1090 83 -154.3676329216 0.278E-03 0.6494259015 0.0154950280 63454.8811 84 -154.3676905820 0.281E-03 0.6498976773 0.0155038775 65544.2076 87 -154.3677492416 0.273E-03 0.6503437219 0.0155129792 66410.9618 88 -154.3677253454 0.271E-03 0.6500980667 0.0155107054 66859.0383 89 -154.3677573530 0.270E-03 0.6502565046 0.0155174767 68649.8487 93 -154.3676889206 0.252E-03 0.6499742964 0.0154982166 69812.3000 95 -154.3676043086 0.254E-03 0.6492867673 0.0154847846 69912.3060 96 -154.3676013646 0.251E-03 0.6493165930 0.0154837125 70242.2572 97 -154.3676003597 0.249E-03 0.6492208210 0.0154850933 71501.2325 98 -154.3675807243 0.247E-03 0.6490802781 0.0154809278 71950.8661 100 -154.3676203876 0.244E-03 0.6493407427 0.0154862899 73456.6324 104 -154.3675499701 0.243E-03 0.6485907876 0.0154794051 73682.5996 105 -154.3675484239 0.241E-03 0.6487111903 0.0154764745 75451.3307 109 -154.3675556773 0.224E-03 0.6489737730 0.0154739101 75673.5125 110 -154.3675634359 0.222E-03 0.6489594359 0.0154759868 77296.1923 113 -154.3675757855 0.216E-03 0.6493317626 0.0154739424 77674.6777 114 -154.3675639450 0.215E-03 0.6491809990 0.0154734642 78497.5771 115 -154.3675847047 0.214E-03 0.6492456564 0.0154784410 78672.1600 116 -154.3675990999 0.213E-03 0.6494168731 0.0154802715 78893.0892 118 -154.3676354566 0.211E-03 0.6497268209 0.0154848776 80276.3952 120 -154.3676660106 0.208E-03 0.6500259957 0.0154875031 80693.5615 122 -154.3676806146 0.205E-03 0.6500259045 0.0154917693 81307.1489 123 -154.3676759659 0.204E-03 0.6498869659 0.0154931180 82038.4073 124 -154.3676963840 0.203E-03 0.6499998338 0.0154973374 82605.8845 125 -154.3677268684 0.204E-03 0.6502004515 0.0155025360 83690.1375 126 -154.3677378275 0.202E-03 0.6504636534 0.0155022367 83870.9454 127 -154.3677241118 0.201E-03 0.6503881600 0.0155001613 84301.4049 128 -154.3677557559 0.196E-03 0.6506333364 0.0155042597 86249.5611 132 -154.3677633954 0.192E-03 0.6508342245 0.0155019062 86927.2184 135 -154.3677594725 0.189E-03 0.6508011735 0.0155003014 87155.1808 136 -154.3677484275 0.188E-03 0.6506662849 0.0155006020 87736.2974 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 57.696896 GB ] [ VIRT MEM : 62.701160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 447754.517525 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 8851910 .. >>>>> [ RES MEM : 57.696896 GB ] [ VIRT MEM : 62.701160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 447754.536111 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 8851910 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 14133569 * Number of fragmented tasks 202723 * Number of threads for PT2 25 * Memory (Gb) 110.7370641741902 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3114036762 0.129E-02 0.6657356963 0.0155883040 14148.6823 4 -154.3123150397 0.132E-02 0.6705576637 0.0157445091 16917.4751 5 -154.3120261680 0.101E-02 0.6679067678 0.0157144453 17953.3558 6 -154.3120255148 0.811E-03 0.6671566964 0.0157497583 19478.2079 7 -154.3116820748 0.768E-03 0.6650791390 0.0156921042 21340.5926 8 -154.3115512380 0.664E-03 0.6640295415 0.0156725236 22555.9622 9 -154.3116169167 0.587E-03 0.6645920937 0.0156881520 25297.1010 11 -154.3113555057 0.521E-03 0.6635039338 0.0156243179 25793.2306 12 -154.3113618429 0.467E-03 0.6635690968 0.0156274540 27076.8155 13 -154.3114202945 0.433E-03 0.6631662178 0.0156517633 27990.8346 14 -154.3115745590 0.430E-03 0.6644072200 0.0156768760 29295.4593 15 -154.3117891193 0.455E-03 0.6665715994 0.0157056884 30432.6832 16 -154.3117188927 0.431E-03 0.6651151169 0.0157143081 31313.3535 17 -154.3116695228 0.408E-03 0.6642625236 0.0157154265 31805.8919 18 -154.3117155141 0.387E-03 0.6648659667 0.0157112987 33385.2635 19 -154.3117829440 0.372E-03 0.6652805736 0.0157175366 34289.5459 20 -154.3120835062 0.466E-03 0.6672168864 0.0157723120 35917.2510 21 -154.3122886482 0.489E-03 0.6692503741 0.0157914666 36135.5056 22 -154.3120527971 0.524E-03 0.6675517729 0.0157581719 37536.8002 23 -154.3120889201 0.502E-03 0.6679519310 0.0157619420 38403.6284 24 -154.3121397812 0.483E-03 0.6684129892 0.0157702710 40364.5815 25 -154.3120302383 0.476E-03 0.6674231903 0.0157536727 40520.6488 26 -154.3121141042 0.452E-03 0.6677782056 0.0157771296 42191.3314 27 -154.3121493486 0.437E-03 0.6679852309 0.0157828125 42741.9250 28 -154.3123306708 0.459E-03 0.6694573262 0.0158076078 45721.2857 30 -154.3125158373 0.450E-03 0.6707386091 0.0158355272 47335.0575 31 -154.3124972023 0.436E-03 0.6708775222 0.0158317569 48456.7412 32 -154.3126513652 0.449E-03 0.6719189945 0.0158587831 49412.0377 33 -154.3127558924 0.448E-03 0.6724528357 0.0158795050 50560.2447 34 -154.3126688380 0.443E-03 0.6722123591 0.0158597487 52174.6471 35 -154.3126027871 0.435E-03 0.6717122001 0.0158512205 52714.2559 36 -154.3125123918 0.431E-03 0.6707875138 0.0158392017 55373.3608 39 -154.3125058348 0.415E-03 0.6698188567 0.0158602319 56042.0597 40 -154.3124682053 0.406E-03 0.6697081719 0.0158488647 57202.9737 41 -154.3123951416 0.403E-03 0.6692971177 0.0158356746 58396.1066 42 -154.3122611007 0.415E-03 0.6682521319 0.0158156188 60035.1354 43 -154.3121590804 0.418E-03 0.6677860003 0.0157954538 60498.8576 44 -154.3121630125 0.409E-03 0.6678722167 0.0157931287 61133.8544 45 -154.3121102253 0.403E-03 0.6671168415 0.0157898478 61775.0796 46 -154.3121084674 0.394E-03 0.6670102037 0.0157918427 63015.9075 47 -154.3120636391 0.380E-03 0.6668734244 0.0157812264 63407.8431 48 -154.3121075950 0.375E-03 0.6672447644 0.0157874024 64168.5439 49 -154.3121001048 0.367E-03 0.6673108907 0.0157846649 65053.7206 50 -154.3121253138 0.360E-03 0.6677833581 0.0157874715 66342.3191 51 -154.3122103008 0.363E-03 0.6683445659 0.0157994619 67065.3309 52 -154.3121002487 0.373E-03 0.6675472683 0.0157822810 68792.9265 53 -154.3120765989 0.367E-03 0.6671830545 0.0157814444 68861.8025 54 -154.3121301059 0.364E-03 0.6678278135 0.0157835202 69555.6508 55 -154.3122007370 0.364E-03 0.6685550890 0.0157890757 70871.5853 56 -154.3122896640 0.369E-03 0.6696178261 0.0157966013 71533.8094 57 -154.3122797642 0.362E-03 0.6695063228 0.0157967648 71544.0975 58 -154.3123853009 0.371E-03 0.6703206788 0.0158119468 73309.1364 59 -154.3123712582 0.365E-03 0.6700771399 0.0158111089 73966.2674 60 -154.3123974144 0.360E-03 0.6702134837 0.0158144567 73967.6428 61 -154.3123842677 0.354E-03 0.6699891304 0.0158145749 75149.3794 62 -154.3125025054 0.352E-03 0.6704090533 0.0158421259 75322.8376 63 -154.3124921964 0.346E-03 0.6703513740 0.0158404262 76413.9117 64 -154.3124403666 0.345E-03 0.6699090494 0.0158326798 76816.1540 65 -154.3124161799 0.340E-03 0.6695341964 0.0158319432 77195.7529 66 -154.3124002435 0.335E-03 0.6694831405 0.0158267089 77304.2437 67 -154.3124286252 0.331E-03 0.6695245526 0.0158327038 78657.0550 68 -154.3124772853 0.330E-03 0.6699593091 0.0158382530 79721.6185 69 -154.3124373370 0.328E-03 0.6696430945 0.0158326807 80524.5165 70 -154.3124930656 0.328E-03 0.6700353023 0.0158414008 80803.5334 71 -154.3124135242 0.333E-03 0.6694310375 0.0158296088 81746.8674 72 -154.3124596000 0.331E-03 0.6696662637 0.0158376574 82594.1570 73 -154.3124657552 0.327E-03 0.6694964507 0.0158435462 82992.1832 74 -154.3124713005 0.323E-03 0.6697492668 0.0158398412 84501.1618 75 -154.3124949558 0.319E-03 0.6699098925 0.0158442010 86204.9045 76 -154.3124536533 0.318E-03 0.6695721322 0.0158392651 86801.3160 78 -154.3123991126 0.313E-03 0.6691667811 0.0158308066 87264.7396 79 -154.3123394869 0.314E-03 0.6687574755 0.0158215318 87488.2707 80 -154.3123716848 0.312E-03 0.6689070090 0.0158286034 89432.5175 82 -154.3124056065 0.306E-03 0.6687701652 0.0158416727 90168.4220 83 -154.3123977150 0.303E-03 0.6685761985 0.0158440297 90663.6630 84 -154.3124322321 0.301E-03 0.6689433284 0.0158468816 91901.3044 85 -154.3124116166 0.298E-03 0.6687899290 0.0158428979 92793.1468 86 -154.3123899978 0.295E-03 0.6687013279 0.0158385528 93832.9019 87 -154.3123800447 0.287E-03 0.6686807452 0.0158330722 94371.0695 88 -154.3123870383 0.283E-03 0.6686075529 0.0158372086 94588.5210 89 -154.3123657934 0.281E-03 0.6682628554 0.0158372512 95256.8256 90 -154.3123606421 0.278E-03 0.6682509539 0.0158355557 96079.8567 91 -154.3123571816 0.275E-03 0.6682067495 0.0158359322 97724.2629 93 -154.3124028321 0.271E-03 0.6684858543 0.0158428599 98489.7635 94 -154.3124034140 0.268E-03 0.6684733685 0.0158429196 98745.7733 95 -154.3123857719 0.266E-03 0.6682075897 0.0158424272 99298.7671 96 -154.3123900668 0.263E-03 0.6681997886 0.0158434529 ********** 97 -154.3123650934 0.261E-03 0.6679499225 0.0158406978 ********** 98 -154.3123442480 0.260E-03 0.6676726566 0.0158402518 ********** 100 -154.3123734080 0.255E-03 0.6678457923 0.0158459827 ********** 101 -154.3123639672 0.253E-03 0.6677762670 0.0158456529 ********** 103 -154.3123354759 0.252E-03 0.6674838393 0.0158412564 ********** 104 -154.3122956848 0.253E-03 0.6672298499 0.0158335051 ********** 105 -154.3123253245 0.252E-03 0.6673971624 0.0158398293 ********** 108 -154.3123475285 0.251E-03 0.6674571308 0.0158445642 ********** 109 -154.3123586342 0.249E-03 0.6675611844 0.0158460060 ********** 110 -154.3123721851 0.247E-03 0.6676329112 0.0158492857 ********** 111 -154.3123528889 0.246E-03 0.6674628015 0.0158471574 ********** 112 -154.3123504942 0.243E-03 0.6674528282 0.0158469473 ********** 113 -154.3123647602 0.242E-03 0.6673945951 0.0158520307 ********** 114 -154.3123613868 0.240E-03 0.6673149100 0.0158539982 ********** 115 -154.3123930300 0.240E-03 0.6675826513 0.0158569999 ********** 117 -154.3124408836 0.238E-03 0.6678626158 0.0158647628 ********** 118 -154.3124284541 0.228E-03 0.6677133318 0.0158673615 ********** 119 -154.3124384157 0.226E-03 0.6679574466 0.0158673435 ********** 120 -154.3124554610 0.225E-03 0.6681173077 0.0158681402 ********** 122 -154.3124083843 0.224E-03 0.6677143725 0.0158620676 ********** 123 -154.3123844744 0.223E-03 0.6675502061 0.0158581162 ********** 124 -154.3123616596 0.222E-03 0.6674833823 0.0158518614 ********** 125 -154.3123780296 0.221E-03 0.6676464130 0.0158527479 ********** 126 -154.3124003755 0.221E-03 0.6677795897 0.0158558072 ********** 128 -154.3123879174 0.217E-03 0.6678227121 0.0158504787 ********** 129 -154.3123506572 0.219E-03 0.6675113138 0.0158455131 ********** 131 -154.3124103739 0.220E-03 0.6680258282 0.0158526178 ********** 134 -154.3124354706 0.217E-03 0.6681914791 0.0158559155 ********** 135 -154.3124204652 0.215E-03 0.6681417840 0.0158526779 ********** 136 -154.3124337486 0.214E-03 0.6682728465 0.0158538950 ********** 137 -154.3124208604 0.213E-03 0.6680850728 0.0158534006 ********** 141 -154.3124219373 0.213E-03 0.6680337823 0.0158535396 ********** 142 -154.3124271022 0.211E-03 0.6680630956 0.0158543255 ********** 143 -154.3124141188 0.210E-03 0.6679335880 0.0158524781 ********** 145 -154.3124357997 0.208E-03 0.6680138711 0.0158580537 ********** 146 -154.3124235736 0.207E-03 0.6678855340 0.0158564362 ********** 147 -154.3123862694 0.205E-03 0.6678035206 0.0158476683 ********** 148 -154.3123899303 0.204E-03 0.6677936412 0.0158482002 ********** 150 -154.3124076782 0.204E-03 0.6679327287 0.0158505257 ********** 151 -154.3123945567 0.203E-03 0.6677865069 0.0158490404 ********** 152 -154.3124208362 0.203E-03 0.6679445795 0.0158532561 ********** 153 -154.3124074647 0.203E-03 0.6678405866 0.0158518417 ********** 154 -154.3123925258 0.202E-03 0.6677194874 0.0158493059 ********** 155 -154.3123735529 0.201E-03 0.6675455524 0.0158471755 ********** 156 -154.3123777433 0.200E-03 0.6676060976 0.0158484044 ********** 157 -154.3123622836 0.199E-03 0.6675176966 0.0158462994 ********** 158 -154.3123849509 0.200E-03 0.6676666539 0.0158494154 ********** 159 -154.3123866701 0.198E-03 0.6676740884 0.0158495454 ********** 160 -154.3124057248 0.198E-03 0.6678662408 0.0158511305 ********** 163 -154.3124010187 0.195E-03 0.6678245421 0.0158501003 ********** 164 -154.3124099655 0.194E-03 0.6679157168 0.0158505559 ********** 165 -154.3124215318 0.193E-03 0.6680665796 0.0158508269 ********** 167 -154.3124252210 0.192E-03 0.6681038328 0.0158503059 ********** 168 -154.3123893864 0.194E-03 0.6678848720 0.0158441337 ********** 169 -154.3123807943 0.193E-03 0.6678128986 0.0158428921 ********** ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.508924 0.6627238 # Total weight 1.508924 1.630018 .. >>>>> [ RES MEM : 57.017559 GB ] [ VIRT MEM : 61.294502 GB ] <<<<< .. .. >>>>> [ WALL TIME: 597187.348424 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 14350798 .. >>>>> [ RES MEM : 57.017559 GB ] [ VIRT MEM : 61.294502 GB ] <<<<< .. .. >>>>> [ WALL TIME: 597187.379583 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 14350798 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 1.059809 0.9435664 # Total weight 1.059809 2.320772 Summary at N_det = 14611860 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.27361742 -154.21627593 # Excit. (au) 0.00000000 0.05734149 # Excit. (eV) 0.00000000 1.56034201 # PT2 -0.09413101 0.00018804 -0.09610487 0.00019286 # rPT2 -0.09269420 0.00018517 -0.09460603 0.00018985 # # E+PT2 -154.36774843 0.00018804 -154.31238079 0.00019286 # E+rPT2 -154.36631161 0.00018517 -154.31088196 0.00018985 # Excit. (au) 0.00000000 0.00026593 0.05536763 0.00026935 # Excit. (eV) 0.00000000 0.00723621 1.50663063 0.00732951 # ============ ============================= ============================= N_det = 14611860 N_states = 2 N_sop = 1107227 * State 1 < S^2 > = 5.684928839191587E-012 E = -154.273617416352 Variance = 0.650666284887619 PT norm = 0.124501413554297 PT2 = -9.413101118543298E-002 rPT2 = -9.269419535761464E-002 E+PT2 = -154.367748427538 +/- 1.880379096659726E-004 E+rPT2 = -154.366311611710 +/- 1.851676988668374E-004 * State 2 < S^2 > = 1.99999995998842 E = -154.216275927032 Variance = 0.667812898575500 PT norm = 0.125868550768417 PT2 = -9.610486728799814E-002 rPT2 = -9.460603410033532E-002 E+PT2 = -154.312380794320 +/- 1.928561544080302E-004 E+rPT2 = -154.310881961133 +/- 1.898484065922452E-004 ----- Variational Energy difference (au | eV) Delta E = 5.734148931992422E-002 1.56034200988778 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.536763321735907E-002 1.50663062856802 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.542965057719584E-002 1.50831820754518 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.904762920685 Vee = 148.747679496551 Vecp = 0.000000000000000E+000 T = 154.044894371167 State 2 --------- Vnn = 98.8385716366158 Ven = -555.369712910347 Vee = 148.327363231808 Vecp = 0.000000000000000E+000 T = 153.987502114891 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1004 -154.40575041 -0.1364 -154.38383632 -0.2003 -154.38257774 -0.2456 -154.38231835 -0.2884 -154.38238731 -0.3499 -154.38298755 -0.4139 -154.38411914 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1037 -154.35813699 0.04761342 1.29562777 -0.1257 -154.36310427 0.02073205 0.56414801 -0.1713 -154.34952285 0.03305489 0.89946967 -0.2442 -154.33548252 0.04683583 1.27446839 -0.3204 -154.32977189 0.05261542 1.43173918 -0.3787 -154.32752430 0.05546325 1.50923246 -0.4245 -154.32646525 0.05765389 1.56884284 =========== =================== =================== =================== Wall time: 165:57:40