Date: 01/03/2021 09:10:18 =============== 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_D4h Task server running : tcp://172.28.1.108:41279 * mo_num 276 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001393 s ] [ CPU TIME: 0.171864 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.002780 s ] [ CPU TIME: 0.236310 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: 0.012991 s ] [ CPU TIME: 0.713788 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024761 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.014296 s ] [ CPU TIME: 0.774257 s ] <<<<< .. AO map initialized : 1318950480 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.034496 GB ] [ VIRT MEM : 4.943886 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.034468 s ] [ CPU TIME: 1.725304 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.034554 GB ] [ VIRT MEM : 4.943886 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.042569 s ] [ CPU TIME: 2.149174 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.034584 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.048459 s ] [ CPU TIME: 2.383290 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.034737 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.054524 s ] [ CPU TIME: 2.626809 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.035000 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.058292 s ] [ CPU TIME: 2.818026 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.035000 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.059156 s ] [ CPU TIME: 2.863570 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.036476 GB ] [ VIRT MEM : 5.197929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.210089 s ] [ CPU TIME: 9.777127 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.036674 GB ] [ VIRT MEM : 5.197929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.212778 s ] [ CPU TIME: 9.925048 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.036697 GB ] [ VIRT MEM : 5.197929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.215660 s ] [ CPU TIME: 10.084050 s ] <<<<< .. .. >>>>> [ RES MEM : 0.036701 GB ] [ VIRT MEM : 5.197929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.217922 s ] [ CPU TIME: 10.209125 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.017702 0.000000 C 6.000000 1.017702 0.000000 0.000000 C 6.000000 -1.017702 0.000000 0.000000 C 6.000000 0.000000 -1.017702 0.000000 H 1.000000 0.000000 2.092429 0.000000 H 1.000000 2.092429 0.000000 0.000000 H 1.000000 0.000000 -2.092429 0.000000 H 1.000000 -2.092429 0.000000 0.000000 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 7401.05234909058 MB Number of AO integrals : 625474990 cpu time : 7897.23094400000 s wall time : 125.355879783630 s ( x 62.9984884445066 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 6.371803 GB ] [ VIRT MEM : 12.855770 GB ] <<<<< .. .. >>>>> [ WALL TIME: 125.580510 s ] [ CPU TIME: 7902.725740 s ] <<<<< .. Buffers : 527.9827 MB / core 17.81250 % in 64.6585760116577 s 7517.10440063477 MB 39.68750 % in 95.8301401138306 s 7619.97671508789 MB 55.31250 % in 154.872390985489 s 7524.29933929443 MB 85.93750 % in 187.625587940216 s 7576.14719772339 MB Molecular integrals provided: Size of MO map 7478.00625228882 MB Number of MO integrals: 390669629 cpu time : 14352.6139790000 s wall time : 218.193236827850 s ( x 65.7793714766874 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 15.767578 GB ] [ VIRT MEM : 22.240849 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.678043 s ] [ CPU TIME: 22257.562635 s ] <<<<< .. * mo_label Canonical .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 15.767578 GB ] [ VIRT MEM : 22.240849 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.710511 s ] [ CPU TIME: 22259.861540 s ] <<<<< .. * Number of determinants 5241 * Dimension of the psi arrays 100000 Read psi_coef 5241 2 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 15.767620 GB ] [ VIRT MEM : 22.240849 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.735664 s ] [ CPU TIME: 22260.979088 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 15.767620 GB ] [ VIRT MEM : 22.240849 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.736309 s ] [ CPU TIME: 22261.024890 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 15.775112 GB ] [ VIRT MEM : 22.248306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.852978 s ] [ CPU TIME: 22265.796011 s ] <<<<< .. .. >>>>> [ RES MEM : 15.775192 GB ] [ VIRT MEM : 22.248306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.894971 s ] [ CPU TIME: 22268.716863 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 15.775192 GB ] [ VIRT MEM : 22.248306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.895612 s ] [ CPU TIME: 22268.762935 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 15.775440 GB ] [ VIRT MEM : 22.255764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.897669 s ] [ CPU TIME: 22268.908083 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 15.776657 GB ] [ VIRT MEM : 22.255764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.899921 s ] [ CPU TIME: 22269.066958 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 15.776657 GB ] [ VIRT MEM : 22.255764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.900542 s ] [ CPU TIME: 22269.111584 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 15.776657 GB ] [ VIRT MEM : 22.255764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.901830 s ] [ CPU TIME: 22269.201060 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 15.776657 GB ] [ VIRT MEM : 22.255764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.902487 s ] [ CPU TIME: 22269.248752 s ] <<<<< .. * Number of unique alpha determinants 2621 * Number of unique beta determinants 2621 .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 15.777882 GB ] [ VIRT MEM : 22.279659 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.926465 s ] [ CPU TIME: 22270.921010 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 15.777882 GB ] [ VIRT MEM : 22.279659 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.927934 s ] [ CPU TIME: 22271.024895 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 15.779106 GB ] [ VIRT MEM : 22.345879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.961059 s ] [ CPU TIME: 22273.327779 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 15.779106 GB ] [ VIRT MEM : 22.345879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.961676 s ] [ CPU TIME: 22273.371840 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 15.779503 GB ] [ VIRT MEM : 22.349789 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.973985 s ] [ CPU TIME: 22274.241506 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 15.779503 GB ] [ VIRT MEM : 22.349789 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.975443 s ] [ CPU TIME: 22274.343930 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 17.962227 GB ] [ VIRT MEM : 24.538273 GB ] <<<<< .. .. >>>>> [ WALL TIME: 375.394265 s ] [ CPU TIME: 24506.860809 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 17.962227 GB ] [ VIRT MEM : 24.538273 GB ] <<<<< .. .. >>>>> [ WALL TIME: 375.394886 s ] [ CPU TIME: 24506.905840 s ] <<<<< .. .. >>>>> [ RES MEM : 17.962227 GB ] [ VIRT MEM : 24.538273 GB ] <<<<< .. .. >>>>> [ WALL TIME: 375.395742 s ] [ CPU TIME: 24506.967054 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 17.962227 GB ] [ VIRT MEM : 24.538273 GB ] <<<<< .. .. >>>>> [ WALL TIME: 375.396607 s ] [ CPU TIME: 24507.028192 s ] <<<<< .. .. >>>>> [ RES MEM : 17.962227 GB ] [ VIRT MEM : 24.538273 GB ] <<<<< .. .. >>>>> [ WALL TIME: 375.396899 s ] [ CPU TIME: 24507.049133 s ] <<<<< .. * Nuclear repulsion energy 99.44981960704467 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 17.962227 GB ] [ VIRT MEM : 24.538273 GB ] <<<<< .. .. >>>>> [ WALL TIME: 375.397531 s ] [ CPU TIME: 24507.094725 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 17.971153 GB ] [ VIRT MEM : 24.549641 GB ] <<<<< .. .. >>>>> [ WALL TIME: 375.408234 s ] [ CPU TIME: 24507.860885 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 17.971153 GB ] [ VIRT MEM : 24.549641 GB ] <<<<< .. .. >>>>> [ WALL TIME: 375.408882 s ] [ CPU TIME: 24507.907346 s ] <<<<< .. * Target maximum memory (GB) 170 * Number of occupation patterns 2621 .. >>>>> [ RES MEM : 17.971760 GB ] [ VIRT MEM : 24.549641 GB ] <<<<< .. .. >>>>> [ WALL TIME: 375.410975 s ] [ CPU TIME: 24508.053285 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 17.971760 GB ] [ VIRT MEM : 24.549641 GB ] <<<<< .. .. >>>>> [ WALL TIME: 375.412022 s ] [ CPU TIME: 24508.127526 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 17.971760 GB ] [ VIRT MEM : 24.549641 GB ] <<<<< .. .. >>>>> [ WALL TIME: 375.413337 s ] [ CPU TIME: 24508.220847 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 17.971760 GB ] [ VIRT MEM : 24.549648 GB ] <<<<< .. .. >>>>> [ WALL TIME: 375.414174 s ] [ CPU TIME: 24508.280858 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 17.971760 GB ] [ VIRT MEM : 24.549648 GB ] <<<<< .. .. >>>>> [ WALL TIME: 375.415150 s ] [ CPU TIME: 24508.350379 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 17.971760 GB ] [ VIRT MEM : 24.549648 GB ] <<<<< .. .. >>>>> [ WALL TIME: 375.415742 s ] [ CPU TIME: 24508.393090 s ] <<<<< .. .. >>>>> [ RES MEM : 17.971992 GB ] [ VIRT MEM : 24.549648 GB ] <<<<< .. .. >>>>> [ WALL TIME: 375.416000 s ] [ CPU TIME: 24508.411094 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 -153.6597218772 0.000000 0.273E-10 -153.6394590448 0.000000 0.205E-10 2 -153.6597218772 0.000000 0.267E-11 -153.6394590448 0.000000 0.421E-11 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 17.977978 GB ] [ VIRT MEM : 24.556499 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.249965 s ] [ CPU TIME: 24568.302913 s ] <<<<< .. .. >>>>> [ RES MEM : 17.977978 GB ] [ VIRT MEM : 24.556499 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.251116 s ] [ CPU TIME: 24568.385122 s ] <<<<< .. * Energy of state 1 -153.6597218772230 * S^2 of state 1 0.3368151366646074E-11 * Energy of state 2 -153.6394590447967 * S^2 of state 2 0.7859179056642328E-11 * Saved determinants 5241 -------------------------------------------------------------------------------- .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 17.979183 GB ] [ VIRT MEM : 24.556473 GB ] <<<<< .. .. >>>>> [ WALL TIME: 378.456593 s ] [ CPU TIME: 24596.165935 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 1.000000 # Total weight 2.137951 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 17.979183 GB ] [ VIRT MEM : 24.556473 GB ] <<<<< .. .. >>>>> [ WALL TIME: 378.457541 s ] [ CPU TIME: 24596.233950 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 17.979183 GB ] [ VIRT MEM : 24.556496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 378.460231 s ] [ CPU TIME: 24596.426968 s ] <<<<< .. .. >>>>> [ RES MEM : 17.979183 GB ] [ VIRT MEM : 24.556496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 378.461075 s ] [ CPU TIME: 24596.487141 s ] <<<<< .. * Number of generators 692 .. >>>>> [ RES MEM : 17.979183 GB ] [ VIRT MEM : 24.556496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 378.461353 s ] [ CPU TIME: 24596.507554 s ] <<<<< .. * Number of selectors 692 * Number of comb teeth 1 * Number of core MOs 4 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.6597218772230 * PT2 Energy denominator -153.6394590447967 .. >>>>> [ RES MEM : 17.988251 GB ] [ VIRT MEM : 24.574272 GB ] <<<<< .. .. >>>>> [ WALL TIME: 378.477493 s ] [ CPU TIME: 24597.663575 s ] <<<<< .. * Number of generators 693 .. >>>>> [ RES MEM : 17.988251 GB ] [ VIRT MEM : 24.574272 GB ] <<<<< .. .. >>>>> [ WALL TIME: 378.477773 s ] [ CPU TIME: 24597.684399 s ] <<<<< .. * Number of selectors 693 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 693 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2079358477517962 ========== ================= =========== =============== =============== ================= 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 : 18.071922 GB ] [ VIRT MEM : 24.665634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 378.813323 s ] [ CPU TIME: 24620.588930 s ] <<<<< .. 3 -154.2954998373 0.179 2.3238178898 0.2837481523 71.2654 16 -154.4094830773 0.349E-01 2.4532308158 0.3668759807 75.1804 316 -154.4297023730 0.496E-02 2.4780850735 0.3789158355 76.7084 321 -154.4304402874 0.490E-02 2.4789054609 0.3797388534 77.8644 328 -154.4303614138 0.481E-02 2.4789499795 0.3794557585 79.1364 358 -154.4298359447 0.461E-02 2.4781598742 0.3789330061 80.2624 377 -154.4287927966 0.458E-02 2.4768776503 0.3780823080 81.4954 386 -154.4288536998 0.448E-02 2.4770810004 0.3779525762 83.7734 387 -154.4287759959 0.447E-02 2.4770196688 0.3778292034 84.8944 388 -154.4289509290 0.446E-02 2.4772080357 0.3780336131 86.0186 395 -154.4299028934 0.441E-02 2.4782549357 0.3791141521 87.0474 397 -154.4294801915 0.443E-02 2.4776442143 0.3787790644 88.2024 423 -154.4296196195 0.431E-02 2.4775266489 0.3791440180 89.4914 455 -154.4302470612 0.405E-02 2.4785905895 0.3793289679 90.7040 459 -154.4299548220 0.406E-02 2.4781591392 0.3791000472 93.4584 464 -154.4298298330 0.402E-02 2.4781002878 0.3788467479 94.4584 473 -154.4302736190 0.396E-02 2.4786521063 0.3792630465 95.4765 487 -154.4303573076 0.389E-02 2.4787211700 0.3793443619 96.5335 518 -154.4306344550 0.377E-02 2.4790536582 0.3796500461 97.9812 521 -154.4306388912 0.375E-02 2.4790913479 0.3796089802 99.1454 531 -154.4298245481 0.374E-02 2.4780609322 0.3787844588 100.2264 537 -154.4292119839 0.374E-02 2.4774184615 0.3781280003 101.6161 549 -154.4301512431 0.367E-02 2.4784785154 0.3791614198 102.9376 591 -154.4303648790 0.353E-02 2.4786575949 0.3793686291 104.2916 603 -154.4307101781 0.347E-02 2.4791166644 0.3796533077 106.6880 615 -154.4308828675 0.341E-02 2.4794004851 0.3797204820 108.0778 641 -154.4309429157 0.332E-02 2.4795526540 0.3796374395 109.1293 655 -154.4306911229 0.328E-02 2.4792875046 0.3793018497 110.1753 676 -154.4315819440 0.320E-02 2.4803423950 0.3802177397 111.2901 679 -154.4315811616 0.319E-02 2.4803656206 0.3801837213 112.9972 692 -154.4309336399 0.00 2.4802529047 0.3787535390 113.2104 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 18.288361 GB ] [ VIRT MEM : 24.847824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 491.732965 s ] [ CPU TIME: 32711.927051 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 18.288361 GB ] [ VIRT MEM : 24.847824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 491.733310 s ] [ CPU TIME: 32711.952360 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 ========== ================= =========== =============== =============== ================= ========== ================= =========== =============== =============== ================= n_d = 7411 Using pt2-matching weight in selection # PT2 weight 1.000000 1.000000 # Total weight 2.137951 1.000000 .. >>>>> [ RES MEM : 18.294178 GB ] [ VIRT MEM : 24.853783 GB ] <<<<< .. .. >>>>> [ WALL TIME: 499.728037 s ] [ CPU TIME: 33284.823709 s ] <<<<< .. * Number of generators 692 .. >>>>> [ RES MEM : 18.294178 GB ] [ VIRT MEM : 24.853783 GB ] <<<<< .. .. >>>>> [ WALL TIME: 499.728317 s ] [ CPU TIME: 33284.844306 s ] <<<<< .. * Number of selectors 692 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.038243 0.9631660 # Total weight 2.219712 0.9631660 * Correlation ratio 0.3495899316672649E-01 Summary at N_det = 5241 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.65972188 -153.63945904 # Excit. (au) 0.00000000 0.02026283 # Excit. (eV) 0.00000000 0.55137997 # PT2 -0.77121176 0.00000000 -0.71834118 ************** # rPT2 -0.55935433 0.00000000 -0.54895574 ************** # # E+PT2 -154.43093364 0.00000000 -154.35780022 ************** # E+rPT2 -154.21907621 0.00000000 -154.18841479 ************** # Excit. (au) 0.00000000 0.00000000 0.07313342 ************** # Excit. (eV) 0.00000000 0.00000000 1.99006245 ************** # ============ ============================= ============================= N_det = 5241 N_states = 2 N_sop = 2621 * State 1 < S^2 > = 3.368151366646074E-012 E = -153.659721877223 Variance = 2.48025290469291 PT norm = 0.615429556527908 PT2 = -0.771211762665453 rPT2 = -0.559354330432313 E+PT2 = -154.430933639888 +/- 0.000000000000000E+000 E+rPT2 = -154.219076207655 +/- 0.000000000000000E+000 * State 2 < S^2 > = 7.859179056642328E-012 E = -153.639459044797 Variance = 2.42127609653653 PT norm = 0.555481196699622 PT2 = -0.718341176803927 rPT2 = -0.548955743869384 E+PT2 = -154.357800221601 +/- 3.402823466385289E+038 E+rPT2 = -154.188414788666 +/- 2.600434929203016E+038 ----- Variational Energy difference (au | eV) Delta E = 2.026283242636850E-002 0.551379970230271 ----- Variational + perturbative Energy difference (au | eV) Delta E = 7.313341828789466E-002 1.99006245276659 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 3.066141898929686E-002 0.834340033703090 .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 18.294178 GB ] [ VIRT MEM : 24.853783 GB ] <<<<< .. .. >>>>> [ WALL TIME: 499.732843 s ] [ CPU TIME: 33285.163266 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 = 99.4498196070447 Ven = -556.303773340297 Vee = 149.756923101498 Vecp = 0.000000000000000E+000 T = 153.437308754532 State 2 --------- Vnn = 99.4498196070447 Ven = -556.214675034943 Vee = 149.713987772392 Vecp = 0.000000000000000E+000 T = 153.411408610710 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 18.374203 GB ] [ VIRT MEM : 24.933784 GB ] <<<<< .. .. >>>>> [ WALL TIME: 500.034499 s ] [ CPU TIME: 33302.885999 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 18.374203 GB ] [ VIRT MEM : 24.933784 GB ] <<<<< .. .. >>>>> [ WALL TIME: 500.037435 s ] [ CPU TIME: 33303.084938 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 18.374203 GB ] [ VIRT MEM : 24.933784 GB ] <<<<< .. .. >>>>> [ WALL TIME: 500.040463 s ] [ CPU TIME: 33303.291870 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 18.374203 GB ] [ VIRT MEM : 24.933784 GB ] <<<<< .. .. >>>>> [ WALL TIME: 500.056676 s ] [ CPU TIME: 33304.408470 s ] <<<<< .. * Number of unique alpha determinants 3981 * Number of unique beta determinants 3981 .. >>>>> [ RES MEM : 18.299332 GB ] [ VIRT MEM : 24.854939 GB ] <<<<< .. .. >>>>> [ WALL TIME: 500.496511 s ] [ CPU TIME: 33335.981099 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 12656 * Number of threads for diagonalization 72 * Memory(Gb) 0.3507783263921738E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.6597282077 0.000004 0.166E+00 -153.6394718263 0.000008 0.928E-01 2 -153.7916542306 0.001198 0.905E-02 -153.7370327985 0.000049 0.112E-01 3 -153.8003977113 0.000329 0.343E-03 -153.7433249579 0.000004 0.435E-03 4 -153.8008011826 0.000105 0.189E-04 -153.7437807554 0.000004 0.163E-04 5 -153.8008208342 0.000018 0.216E-05 -153.7437988857 0.000001 0.377E-05 6 -153.8008231610 0.000001 0.247E-06 -153.7437996771 0.000000 0.336E-06 7 -153.8008234714 0.000000 0.178E-07 -153.7437997978 0.000000 0.137E-06 8 -153.8008234859 0.000000 0.710E-09 -153.7437998050 0.000000 0.497E-08 9 -153.8008234866 0.000000 0.331E-10 -153.7437998061 0.000000 0.147E-09 10 -153.8008234866 -0.000000 0.826E-12 -153.7437998063 0.000000 0.807E-11 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 18.309875 GB ] [ VIRT MEM : 24.868408 GB ] <<<<< .. .. >>>>> [ WALL TIME: 504.675745 s ] [ CPU TIME: 33636.110714 s ] <<<<< .. .. >>>>> [ RES MEM : 18.305889 GB ] [ VIRT MEM : 24.862743 GB ] <<<<< .. .. >>>>> [ WALL TIME: 504.676804 s ] [ CPU TIME: 33636.187181 s ] <<<<< .. * Energy of state 1 -153.8008234865925 * S^2 of state 1 -0.9028604407514340E-11 * Energy of state 2 -153.7437998062580 * S^2 of state 2 0.2761622272460562E-11 * Saved determinants 12656 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.038243 0.9631660 # Total weight 2.237473 0.9631660 .. >>>>> [ RES MEM : 18.303066 GB ] [ VIRT MEM : 24.857197 GB ] <<<<< .. .. >>>>> [ WALL TIME: 506.023175 s ] [ CPU TIME: 33675.288646 s ] <<<<< .. * Number of generators 8874 .. >>>>> [ RES MEM : 18.303066 GB ] [ VIRT MEM : 24.857197 GB ] <<<<< .. .. >>>>> [ WALL TIME: 506.023452 s ] [ CPU TIME: 33675.298745 s ] <<<<< .. * Number of selectors 8874 * Number of comb teeth 73 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8008234865925 * PT2 Energy denominator -153.7437998062580 .. >>>>> [ RES MEM : 18.311710 GB ] [ VIRT MEM : 24.866295 GB ] <<<<< .. .. >>>>> [ WALL TIME: 506.049210 s ] [ CPU TIME: 33676.221539 s ] <<<<< .. * Number of generators 6146 .. >>>>> [ RES MEM : 18.311710 GB ] [ VIRT MEM : 24.866295 GB ] <<<<< .. .. >>>>> [ WALL TIME: 506.049472 s ] [ CPU TIME: 33676.231045 s ] <<<<< .. * Number of selectors 6146 * Number of comb teeth 51 * pt2_n_tasks_max 1 * Number of tasks 6146 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3866643138974905 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3455913661 0.369E-03 2.2061198005 0.1750326959 369.5465 103 -154.3458216811 0.353E-04 2.2056848272 0.1751602162 371.8785 104 -154.3458213188 0.349E-04 2.2056921084 0.1751597997 374.5724 105 -154.3458224411 0.346E-04 2.2056938425 0.1751603167 389.6981 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 18.575634 GB ] [ VIRT MEM : 25.063950 GB ] <<<<< .. .. >>>>> [ WALL TIME: 895.813357 s ] [ CPU TIME: 61594.491071 s ] <<<<< .. * Number of generators 2731 .. >>>>> [ RES MEM : 18.575634 GB ] [ VIRT MEM : 25.063950 GB ] <<<<< .. .. >>>>> [ WALL TIME: 895.813645 s ] [ CPU TIME: 61594.512737 s ] <<<<< .. * Number of selectors 2731 * Number of comb teeth 46 * pt2_n_tasks_max 1 * Number of tasks 2731 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3864953457191587 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3055320277 0.324E-03 2.2076562969 0.1871398344 760.6336 1211 -154.3057732128 0.00 2.2093961908 0.1871592822 760.6816 ========== ================= =========== =============== =============== ================= n_d = 17898 Using pt2-matching weight in selection # PT2 weight 1.038243 0.9631660 # Total weight 2.237473 0.9631660 .. >>>>> [ RES MEM : 18.604866 GB ] [ VIRT MEM : 25.091267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1656.578165 s ] [ CPU TIME: 116153.240479 s ] <<<<< .. * Number of generators 8874 .. >>>>> [ RES MEM : 18.604866 GB ] [ VIRT MEM : 25.091267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1656.578470 s ] [ CPU TIME: 116153.262539 s ] <<<<< .. * Number of selectors 8874 * Number of comb teeth 73 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 0.9964671 1.003546 # Total weight 2.147444 1.003546 * Correlation ratio 0.2581338239597787 Summary at N_det = 12656 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.80082349 -153.74379981 # Excit. (au) 0.00000000 0.05702368 # Excit. (eV) 0.00000000 1.55169398 # PT2 -0.54498434 0.00002917 -0.56197341 0.00000000 # rPT2 -0.46375488 0.00002482 -0.47337658 0.00000000 # # E+PT2 -154.34580783 0.00002917 -154.30577321 0.00000000 # E+rPT2 -154.26457837 0.00002482 -154.21717639 0.00000000 # Excit. (au) 0.00000000 0.00004125 0.04003462 0.00002917 # Excit. (eV) 0.00000000 0.00112240 1.08939785 0.00079366 # ============ ============================= ============================= N_det = 12656 N_states = 2 N_sop = 3924 * State 1 < S^2 > = -9.028604407514340E-012 E = -153.800823486593 Variance = 2.20563536066684 PT norm = 0.418516452464331 PT2 = -0.544984343301651 rPT2 = -0.463754883241484 E+PT2 = -154.345807829894 +/- 2.916645111387141E-005 E+rPT2 = -154.264578369834 +/- 2.481921599607342E-005 * State 2 < S^2 > = 2.761622272460562E-012 E = -153.743799806258 Variance = 2.20939619079480 PT norm = 0.432619095997692 PT2 = -0.561973406505741 rPT2 = -0.473376584693811 E+PT2 = -154.305773212764 +/- 0.000000000000000E+000 E+rPT2 = -154.217176390952 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 5.702368033450966E-002 1.55169398352950 ----- Variational + perturbative Energy difference (au | eV) Delta E = 4.003461713041978E-002 1.08939784611876 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 4.740197888216358E-002 1.28987404894546 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -556.483825951670 Vee = 149.626364305189 Vecp = 0.000000000000000E+000 T = 153.606818552843 State 2 --------- Vnn = 99.4498196070447 Ven = -556.184753419984 Vee = 149.475312667416 Vecp = 0.000000000000000E+000 T = 153.515821339265 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5594 -154.48531029 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.5490 -154.39731956 0.08799074 2.39435083 =========== =================== =================== =================== * Number of unique alpha determinants 7120 * Number of unique beta determinants 7120 .. >>>>> [ RES MEM : 18.692005 GB ] [ VIRT MEM : 25.173382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1657.593321 s ] [ CPU TIME: 116224.244270 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 30557 * Number of threads for diagonalization 72 * Memory(Gb) 0.7314296439290047E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.8008266359 0.000002 0.344E-01 -153.7438102592 0.000008 0.328E-01 2 -153.8666842223 0.000009 0.200E-02 -153.8092699824 0.000007 0.105E-02 3 -153.8677818180 0.000002 0.246E-03 -153.8099609122 0.000001 0.142E-03 4 -153.8679244868 0.000000 0.650E-05 -153.8100257582 0.000000 0.323E-05 5 -153.8679331039 0.000000 0.271E-06 -153.8100294220 0.000000 0.165E-06 6 -153.8679334948 0.000000 0.920E-08 -153.8100296248 0.000000 0.104E-07 7 -153.8679335088 0.000000 0.284E-09 -153.8100296377 0.000000 0.723E-09 8 -153.8679335092 0.000000 0.140E-10 -153.8100296386 0.000000 0.339E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 18.732517 GB ] [ VIRT MEM : 25.211483 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1664.781983 s ] [ CPU TIME: 116735.762169 s ] <<<<< .. .. >>>>> [ RES MEM : 18.720406 GB ] [ VIRT MEM : 25.190968 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1664.783982 s ] [ CPU TIME: 116735.902508 s ] <<<<< .. * Energy of state 1 -153.8679335092009 * S^2 of state 1 0.3674700884937822E-10 * Energy of state 2 -153.8100296385805 * S^2 of state 2 0.3777298450999421E-11 * Saved determinants 30557 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.9964671 1.003546 # Total weight 2.134408 1.003546 .. >>>>> [ RES MEM : 18.713753 GB ] [ VIRT MEM : 25.179577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1665.797294 s ] [ CPU TIME: 116775.278476 s ] <<<<< .. * Number of generators 26677 .. >>>>> [ RES MEM : 18.713753 GB ] [ VIRT MEM : 25.179577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1665.797650 s ] [ CPU TIME: 116775.304251 s ] <<<<< .. * Number of selectors 26677 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -153.8679335092009 * PT2 Energy denominator -153.8100296385805 .. >>>>> [ RES MEM : 18.729008 GB ] [ VIRT MEM : 25.194134 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1665.832714 s ] [ CPU TIME: 116777.805700 s ] <<<<< .. * Number of generators 19286 .. >>>>> [ RES MEM : 18.729008 GB ] [ VIRT MEM : 25.194134 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1665.833042 s ] [ CPU TIME: 116777.829916 s ] <<<<< .. * Number of selectors 19286 * Number of comb teeth 77 * pt2_n_tasks_max 2 * Number of tasks 19592 * Number of fragmented tasks 306 * Number of threads for PT2 72 * Memory (Gb) 0.8181774661689997 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3337166506 0.641E-03 2.0472443335 0.1330552191 376.3648 19 -154.3340270636 0.253E-03 2.0486949949 0.1331233540 378.2185 20 -154.3339635896 0.217E-03 2.0484828560 0.1331014390 410.3283 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 19.465584 GB ] [ VIRT MEM : 25.736599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2076.374060 s ] [ CPU TIME: 146227.618908 s ] <<<<< .. * Number of generators 7422 .. >>>>> [ RES MEM : 19.465584 GB ] [ VIRT MEM : 25.736599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2076.385994 s ] [ CPU TIME: 146228.464707 s ] <<<<< .. * Number of selectors 7422 * Number of comb teeth 72 * pt2_n_tasks_max 1 * Number of tasks 7422 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8175524172931909 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2885090440 0.717E-03 2.0398051893 0.1437470195 1096.2811 2114 -154.2893170734 0.00 2.0445726920 0.1439174382 1096.3389 ========== ================= =========== =============== =============== ================= n_d = 43214 Using pt2-matching weight in selection # PT2 weight 0.9964671 1.003546 # Total weight 2.134408 1.003546 .. >>>>> [ RES MEM : 19.299240 GB ] [ VIRT MEM : 25.557484 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3172.840446 s ] [ CPU TIME: 224765.311912 s ] <<<<< .. * Number of generators 26677 .. >>>>> [ RES MEM : 19.299240 GB ] [ VIRT MEM : 25.557484 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3172.840797 s ] [ CPU TIME: 224765.336834 s ] <<<<< .. * Number of selectors 26677 * Number of comb teeth 100 * pt2_n_tasks_max 3 Using pt2-matching weight in selection # PT2 weight 0.9601289 1.041527 # Total weight 2.056573 1.041527 * Correlation ratio 0.3571300285144800 Summary at N_det = 30557 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.86793351 -153.81002964 # Excit. (au) 0.00000000 0.05790387 # Excit. (eV) 0.00000000 1.57564519 # PT2 -0.46601748 0.00017207 -0.47928743 0.00000000 # rPT2 -0.41127702 0.00015186 -0.41898779 0.00000000 # # E+PT2 -154.33395099 0.00017207 -154.28931707 0.00000000 # E+rPT2 -154.27921053 0.00015186 -154.22901742 0.00000000 # Excit. (au) 0.00000000 0.00024335 0.04463391 0.00017207 # Excit. (eV) 0.00000000 0.00662190 1.21455109 0.00468239 # ============ ============================= ============================= N_det = 30557 N_states = 2 N_sop = 6415 * State 1 < S^2 > = 3.674700884937822E-011 E = -153.867933509201 Variance = 2.04834798960435 PT norm = 0.364827026743272 PT2 = -0.466017476526258 rPT2 = -0.411277015920141 E+PT2 = -154.333950985727 +/- 1.720745950338774E-004 E+rPT2 = -154.279210525121 +/- 1.518619569564839E-004 * State 2 < S^2 > = 3.777298450999421E-012 E = -153.810029638581 Variance = 2.04457269195548 PT norm = 0.379364518906672 PT2 = -0.479287434839227 rPT2 = -0.418987786033919 E+PT2 = -154.289317073420 +/- 0.000000000000000E+000 E+rPT2 = -154.229017424614 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 5.790387062032210E-002 1.57564519051657 ----- Variational + perturbative Energy difference (au | eV) Delta E = 4.463391230735281E-002 1.21455109144874 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.019310050656145E-002 1.36582436654108 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -556.445528237346 Vee = 149.484598334779 Vecp = 0.000000000000000E+000 T = 153.643176786322 State 2 --------- Vnn = 99.4498196070447 Ven = -556.202561726784 Vee = 149.367904343203 Vecp = 0.000000000000000E+000 T = 153.574808137956 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4638 -154.39388495 -0.5594 -154.45252863 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.4734 -154.32023563 0.07364932 2.00410088 -0.5490 -154.36367929 0.08884935 2.41771481 =========== =================== =================== =================== * Number of unique alpha determinants 13945 * Number of unique beta determinants 13945 .. >>>>> [ RES MEM : 19.288128 GB ] [ VIRT MEM : 25.532303 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3175.596350 s ] [ CPU TIME: 224912.917671 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 73776 * Number of threads for diagonalization 72 * Memory(Gb) 0.1616059020161629 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.8679341437 0.000000 0.240E-01 -153.8100316834 0.000001 0.322E-01 2 -153.9295420547 0.000005 0.180E-02 -153.8868878777 0.000006 0.182E-02 3 -153.9303301179 0.000002 0.127E-03 -153.8878499578 0.000001 0.156E-03 4 -153.9304632536 0.000000 0.593E-05 -153.8879832523 0.000000 0.841E-05 5 -153.9304721013 0.000000 0.276E-06 -153.8879951113 0.000000 0.403E-06 6 -153.9304725296 0.000000 0.161E-07 -153.8879957585 0.000000 0.153E-07 7 -153.9304725520 0.000000 0.931E-09 -153.8879957801 0.000000 0.571E-09 8 -153.9304725533 0.000000 0.134E-09 -153.8879957809 0.000000 0.326E-10 9 -153.9304725535 0.000000 0.135E-10 -153.8879957809 0.000000 0.153E-11 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 19.360176 GB ] [ VIRT MEM : 25.620342 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3199.111998 s ] [ CPU TIME: 226160.056094 s ] <<<<< .. .. >>>>> [ RES MEM : 19.327179 GB ] [ VIRT MEM : 25.570530 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3199.117046 s ] [ CPU TIME: 226160.404183 s ] <<<<< .. * Energy of state 1 -153.9304725534990 * S^2 of state 1 0.2998098917437398E-10 * Energy of state 2 -153.8879957809043 * S^2 of state 2 0.9347309816203977E-12 * Saved determinants 73776 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.9601289 1.041527 # Total weight 2.029324 1.041527 .. >>>>> [ RES MEM : 19.302452 GB ] [ VIRT MEM : 25.540768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3201.229935 s ] [ CPU TIME: 226222.096586 s ] <<<<< .. * Number of generators 69556 .. >>>>> [ RES MEM : 19.302452 GB ] [ VIRT MEM : 25.540768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3201.230388 s ] [ CPU TIME: 226222.129967 s ] <<<<< .. * Number of selectors 69556 * Number of comb teeth 100 * pt2_n_tasks_max 7 * PT2 Energy denominator -153.9304725534990 * PT2 Energy denominator -153.8879957809043 .. >>>>> [ RES MEM : 19.344738 GB ] [ VIRT MEM : 25.578781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3201.299619 s ] [ CPU TIME: 226227.101103 s ] <<<<< .. * Number of generators 49448 .. >>>>> [ RES MEM : 19.344738 GB ] [ VIRT MEM : 25.578781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3201.300011 s ] [ CPU TIME: 226227.130079 s ] <<<<< .. * Number of selectors 49448 * Number of comb teeth 95 * pt2_n_tasks_max 5 * Number of tasks 59407 * Number of fragmented tasks 8558 * Number of threads for PT2 72 * Memory (Gb) 1.859938341975212 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3291885694 0.290E-02 1.8718582060 0.1050365086 319.6903 4 -154.3287285531 0.210E-02 1.8691374440 0.1049312169 360.1234 5 -154.3285099269 0.159E-02 1.8683049414 0.1048568872 404.6964 6 -154.3284520141 0.126E-02 1.8678848231 0.1048545587 463.8371 7 -154.3282984474 0.106E-02 1.8672909881 0.1048147869 474.2976 8 -154.3284586578 0.929E-03 1.8679745061 0.1048546711 530.7271 9 -154.3283761553 0.811E-03 1.8676037181 0.1048311332 565.2368 12 -154.3283569187 0.600E-03 1.8676476920 0.1048206385 682.9501 17 -154.3288212181 0.542E-03 1.8704230720 0.1049109483 698.3858 19 -154.3288199619 0.480E-03 1.8704915373 0.1049111768 741.6359 20 -154.3287745844 0.458E-03 1.8703413083 0.1048968967 774.4203 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 21.345108 GB ] [ VIRT MEM : 27.117393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3976.077032 s ] [ CPU TIME: 281816.330041 s ] <<<<< .. * Number of generators 20188 .. >>>>> [ RES MEM : 21.345108 GB ] [ VIRT MEM : 27.117393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3976.077364 s ] [ CPU TIME: 281816.354412 s ] <<<<< .. * Number of selectors 20188 * Number of comb teeth 96 * pt2_n_tasks_max 3 * Number of tasks 21028 * Number of fragmented tasks 420 * Number of threads for PT2 72 * Memory (Gb) 1.858415099829435 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2792976298 0.667E-03 1.8250855855 0.1051732047 622.8492 35 -154.2798728124 0.149E-03 1.8271735288 0.1052997660 625.1821 36 -154.2798267820 0.152E-03 1.8268701122 0.1052914371 627.0310 37 -154.2798535023 0.150E-03 1.8271449365 0.1052927960 636.4301 39 -154.2797661410 0.155E-03 1.8264271523 0.1052826754 645.5114 40 -154.2797790125 0.152E-03 1.8265057849 0.1052845568 656.9136 ========== ================= =========== =============== =============== ================= n_d = 104335 Using pt2-matching weight in selection # PT2 weight 0.9601289 1.041527 # Total weight 2.029324 1.041527 .. >>>>> [ RES MEM : 20.796421 GB ] [ VIRT MEM : 26.551888 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4653.937249 s ] [ CPU TIME: 330436.513898 s ] <<<<< .. * Number of generators 69556 .. >>>>> [ RES MEM : 20.796421 GB ] [ VIRT MEM : 26.551888 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4653.937698 s ] [ CPU TIME: 330436.547163 s ] <<<<< .. * Number of selectors 69556 * Number of comb teeth 100 * pt2_n_tasks_max 7 Using pt2-matching weight in selection # PT2 weight 0.9564233 1.045562 # Total weight 2.021492 1.045562 * Correlation ratio 0.4466864733350417 Summary at N_det = 73776 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.93047255 -153.88799578 # Excit. (au) 0.00000000 0.04247677 # Excit. (eV) 0.00000000 1.15585231 # PT2 -0.39829013 0.00041170 -0.39178323 0.00015176 # rPT2 -0.36048038 0.00037262 -0.35446368 0.00013730 # # E+PT2 -154.32876269 0.00041170 -154.27977901 0.00015176 # E+rPT2 -154.29095294 0.00037262 -154.24245946 0.00013730 # Excit. (au) 0.00000000 0.00058224 0.04898367 0.00043878 # Excit. (eV) 0.00000000 0.01584343 1.33291417 0.01193984 # ============ ============================= ============================= N_det = 73776 N_states = 2 N_sop = 12259 * State 1 < S^2 > = 2.998098917437398E-011 E = -153.930472553499 Variance = 1.87043424364601 PT norm = 0.323862814805057 PT2 = -0.398290132767896 rPT2 = -0.360480382605692 E+PT2 = -154.328762686267 +/- 4.117024193424603E-004 E+rPT2 = -154.290952936105 +/- 3.726194385306188E-004 * State 2 < S^2 > = 9.347309816203977E-013 E = -153.887995780904 Variance = 1.82650578490176 PT norm = 0.324475818549494 PT2 = -0.391783231639836 rPT2 = -0.354463680163810 E+PT2 = -154.279779012544 +/- 1.517554648052231E-004 E+rPT2 = -154.242459461068 +/- 1.372999051406046E-004 ----- Variational Energy difference (au | eV) Delta E = 4.247677259473903E-002 1.15585230711809 ----- Variational + perturbative Energy difference (au | eV) Delta E = 4.898367372279927E-002 1.33291417461951 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 4.849347503662216E-002 1.31957518373689 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -556.319637112352 Vee = 149.284183997567 Vecp = 0.000000000000000E+000 T = 153.655160954241 State 2 --------- Vnn = 99.4498196070447 Ven = -556.220773061491 Vee = 149.244045720390 Vecp = 0.000000000000000E+000 T = 153.638911953152 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4113 -154.37428344 -0.4638 -154.38347685 -0.5594 -154.42734970 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.4190 -154.31630339 0.05798004 1.57771791 -0.4734 -154.31786241 0.06561444 1.78546056 -0.5490 -154.34280624 0.08454346 2.30054573 =========== =================== =================== =================== * Number of unique beta determinants 29640 * Number of unique alpha determinants 29640 .. >>>>> [ RES MEM : 20.872318 GB ] [ VIRT MEM : 26.629635 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4660.917346 s ] [ CPU TIME: 330936.829027 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 178121 * Number of threads for diagonalization 72 * Memory(Gb) 0.3716124184429646 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.9304728903 0.000000 0.237E-01 -153.8879968864 0.000001 0.285E-01 2 -154.0006407527 0.000004 0.177E-02 -153.9709683224 0.000003 0.166E-02 3 -154.0015339189 0.000001 0.126E-03 -153.9719053484 0.000000 0.114E-03 4 -154.0016907890 0.000000 0.703E-05 -153.9720313247 0.000000 0.578E-05 5 -154.0017023242 0.000000 0.390E-06 -153.9720408455 0.000000 0.295E-06 6 -154.0017029192 0.000000 0.243E-07 -153.9720413465 0.000000 0.167E-07 7 -154.0017029569 0.000000 0.115E-08 -153.9720413702 0.000000 0.558E-09 8 -154.0017029588 0.000000 0.102E-09 -153.9720413712 0.000000 0.297E-10 9 -154.0017029590 0.000000 0.115E-10 -153.9720413712 0.000000 0.216E-11 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 21.150337 GB ] [ VIRT MEM : 26.961460 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4720.682600 s ] [ CPU TIME: 335219.356829 s ] <<<<< .. .. >>>>> [ RES MEM : 21.070782 GB ] [ VIRT MEM : 26.841335 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4720.692930 s ] [ CPU TIME: 335220.099581 s ] <<<<< .. * Energy of state 1 -154.0017029589559 * S^2 of state 1 0.4714396569425734E-10 * Energy of state 2 -153.9720413712083 * S^2 of state 2 0.4776689737693982E-11 * Saved determinants 178121 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.9564233 1.045562 # Total weight 1.999449 1.045562 .. >>>>> [ RES MEM : 20.998055 GB ] [ VIRT MEM : 26.762585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4726.222333 s ] [ CPU TIME: 335320.385175 s ] <<<<< .. * Number of generators 173087 .. >>>>> [ RES MEM : 20.998055 GB ] [ VIRT MEM : 26.762585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4726.223021 s ] [ CPU TIME: 335320.434438 s ] <<<<< .. * Number of selectors 173087 * Number of comb teeth 100 * pt2_n_tasks_max 18 * PT2 Energy denominator -154.0017029589559 * PT2 Energy denominator -153.9720413712083 .. >>>>> [ RES MEM : 21.086308 GB ] [ VIRT MEM : 26.852291 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4726.430970 s ] [ CPU TIME: 335335.161011 s ] <<<<< .. * Number of generators 122136 .. >>>>> [ RES MEM : 21.086308 GB ] [ VIRT MEM : 26.852291 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4726.431534 s ] [ CPU TIME: 335335.201876 s ] <<<<< .. * Number of selectors 122136 * Number of comb teeth 100 * pt2_n_tasks_max 13 * Number of tasks 165404 * Number of fragmented tasks 17569 * Number of threads for PT2 72 * Memory (Gb) 4.375115836858749 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3257111684 0.201E-02 1.6369265160 0.0782160637 759.8283 4 -154.3258885958 0.135E-02 1.6365443057 0.0783083122 831.2624 8 -154.3258536818 0.698E-03 1.6385801628 0.0782143137 869.3273 9 -154.3255269246 0.729E-03 1.6373668141 0.0781259620 978.2444 12 -154.3255151472 0.554E-03 1.6370982572 0.0781188600 1033.0096 13 -154.3253894141 0.525E-03 1.6360340103 0.0781063225 1095.8213 15 -154.3257737994 0.510E-03 1.6380721230 0.0781930653 1211.3223 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 25.739361 GB ] [ VIRT MEM : 30.671295 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5996.419753 s ] [ CPU TIME: 426446.890715 s ] <<<<< .. * Number of generators 51170 .. >>>>> [ RES MEM : 25.739361 GB ] [ VIRT MEM : 30.671295 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5996.420171 s ] [ CPU TIME: 426446.921300 s ] <<<<< .. * Number of selectors 51170 * Number of comb teeth 100 * pt2_n_tasks_max 6 * Number of tasks 65523 * Number of fragmented tasks 11433 * Number of threads for PT2 72 * Memory (Gb) 4.371338806673885 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2771343568 0.153E-02 1.5590972222 0.0735084821 634.6588 18 -154.2769095930 0.314E-03 1.5587622289 0.0734125954 678.9568 19 -154.2769511464 0.299E-03 1.5591320236 0.0734124789 685.4290 20 -154.2768183738 0.324E-03 1.5583643709 0.0733881709 707.5180 22 -154.2769366067 0.307E-03 1.5592688413 0.0734059859 763.1929 ========== ================= =========== =============== =============== ================= n_d = 251901 Using pt2-matching weight in selection # PT2 weight 0.9564233 1.045562 # Total weight 1.999449 1.045562 .. >>>>> [ RES MEM : 23.971195 GB ] [ VIRT MEM : 28.863968 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6760.415842 s ] [ CPU TIME: 481263.893914 s ] <<<<< .. * Number of generators 173087 .. >>>>> [ RES MEM : 23.971195 GB ] [ VIRT MEM : 28.863968 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6760.416534 s ] [ CPU TIME: 481263.944961 s ] <<<<< .. * Number of selectors 173087 * Number of comb teeth 100 * pt2_n_tasks_max 18 Using pt2-matching weight in selection # PT2 weight 1.115469 0.8964838 # Total weight 2.331942 0.8964838 * Correlation ratio 0.5465238089495073 Summary at N_det = 178121 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.00170296 -153.97204137 # Excit. (au) 0.00000000 0.02966159 # Excit. (eV) 0.00000000 0.80713323 # PT2 -0.32407055 0.00051965 -0.30494259 0.00028656 # rPT2 -0.30057060 0.00048197 -0.28408891 0.00026696 # # E+PT2 -154.32577351 0.00051965 -154.27698396 0.00028656 # E+rPT2 -154.30227356 0.00048197 -154.25613028 0.00026696 # Excit. (au) 0.00000000 0.00073490 0.04878955 0.00059343 # Excit. (eV) 0.00000000 0.01999773 1.32763182 0.01614800 # ============ ============================= ============================= N_det = 178121 N_states = 2 N_sop = 25056 * State 1 < S^2 > = 4.714396569425734E-011 E = -154.001702958956 Variance = 1.63829920378122 PT norm = 0.279614841615023 PT2 = -0.324070552430454 rPT2 = -0.300570602302350 E+PT2 = -154.325773511386 +/- 5.196548230807048E-004 E+rPT2 = -154.302273561258 +/- 4.819720952467847E-004 * State 2 < S^2 > = 4.776689737693982E-012 E = -153.972041371208 Variance = 1.55966287627070 PT norm = 0.270934459432258 PT2 = -0.304942589352509 rPT2 = -0.284088906440987 E+PT2 = -154.276983960561 +/- 2.865578917654403E-004 E+rPT2 = -154.256130277649 +/- 2.669614574878962E-004 ----- Variational Energy difference (au | eV) Delta E = 2.966158774754035E-002 0.807133229209282 ----- Variational + perturbative Energy difference (au | eV) Delta E = 4.878955082548525E-002 1.32763181946354 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 4.614328360889886E-002 1.25562319261411 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -556.275806640266 Vee = 149.110708204411 Vecp = 0.000000000000000E+000 T = 153.713575869855 State 2 --------- Vnn = 99.4498196070447 Ven = -556.305425800302 Vee = 149.162280316797 Vecp = 0.000000000000000E+000 T = 153.721284505251 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3605 -154.35906975 -0.4113 -154.36507188 -0.4638 -154.37272200 -0.5594 -154.40492163 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.3545 -154.31131663 0.04775311 1.29942895 -0.4190 -154.31335041 0.05172147 1.40741345 -0.4734 -154.31494781 0.05777419 1.57211646 -0.5490 -154.33004478 0.07487686 2.03750383 =========== =================== =================== =================== * Number of unique beta determinants 65463 * Number of unique alpha determinants 65463 .. >>>>> [ RES MEM : 24.203667 GB ] [ VIRT MEM : 29.174786 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6790.866187 s ] [ CPU TIME: 483420.463575 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 430035 * Number of threads for diagonalization 72 * Memory(Gb) 0.8691791743040085 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.0017034220 0.000000 0.221E-01 -153.9720417871 0.000000 0.241E-01 2 -154.0781634287 0.000003 0.151E-02 -154.0546988153 0.000002 0.143E-02 3 -154.0790366184 0.000001 0.937E-04 -154.0555872113 0.000000 0.829E-04 4 -154.0791788925 0.000000 0.483E-05 -154.0556980094 0.000000 0.355E-05 5 -154.0791880176 0.000000 0.342E-06 -154.0557048643 0.000000 0.239E-06 6 -154.0791885400 0.000000 0.189E-07 -154.0557052661 0.000000 0.142E-07 7 -154.0791885738 0.000000 0.103E-08 -154.0557052886 0.000000 0.500E-09 8 -154.0791885756 0.000000 0.764E-10 -154.0557052896 0.000000 0.251E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 24.570740 GB ] [ VIRT MEM : 29.760593 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7031.668084 s ] [ CPU TIME: 500430.584905 s ] <<<<< .. .. >>>>> [ RES MEM : 24.205460 GB ] [ VIRT MEM : 29.279625 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7031.713182 s ] [ CPU TIME: 500433.824460 s ] <<<<< .. * Energy of state 1 -154.0791885756422 * S^2 of state 1 0.4659496784919985E-09 * Energy of state 2 -154.0557052896356 * S^2 of state 2 0.9378786381925905E-11 * Saved determinants 430035 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.115469 0.8964838 # Total weight 2.315842 0.8964838 .. >>>>> [ RES MEM : 24.127373 GB ] [ VIRT MEM : 29.197914 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7042.567754 s ] [ CPU TIME: 500609.851473 s ] <<<<< .. * Number of generators 422827 .. >>>>> [ RES MEM : 24.127373 GB ] [ VIRT MEM : 29.197914 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7042.569023 s ] [ CPU TIME: 500609.943116 s ] <<<<< .. * Number of selectors 422827 * Number of comb teeth 100 * pt2_n_tasks_max 43 * PT2 Energy denominator -154.0791885756422 * PT2 Energy denominator -154.0557052896356 .. >>>>> [ RES MEM : 24.438030 GB ] [ VIRT MEM : 29.512592 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7043.054012 s ] [ CPU TIME: 500641.681978 s ] <<<<< .. * Number of generators 301520 .. >>>>> [ RES MEM : 24.438030 GB ] [ VIRT MEM : 29.512592 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7043.054999 s ] [ CPU TIME: 500641.753366 s ] <<<<< .. * Number of selectors 301520 * Number of comb teeth 100 * pt2_n_tasks_max 31 * Number of tasks 472082 * Number of fragmented tasks 34717 * Number of threads for PT2 72 * Memory (Gb) 10.44750289767981 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3267046844 0.114E-02 1.3549052199 0.0544266842 1075.0455 4 -154.3274357815 0.107E-02 1.3563511359 0.0546298087 1105.9105 5 -154.3271938668 0.957E-03 1.3571564030 0.0545334354 1241.4586 6 -154.3277469083 0.966E-03 1.3591317514 0.0546960019 1468.4644 7 -154.3273533302 0.828E-03 1.3564698591 0.0546358841 1473.6075 9 -154.3274091975 0.629E-03 1.3575892061 0.0546263714 1564.6965 10 -154.3276606825 0.617E-03 1.3586868438 0.0546800574 1635.7585 11 -154.3275614887 0.609E-03 1.3585329446 0.0546578472 1920.4562 12 -154.3278473724 0.627E-03 1.3598148791 0.0547297167 2058.5426 15 -154.3277281777 0.518E-03 1.3599094853 0.0546811638 2588.0635 24 -154.3279337812 0.365E-03 1.3614277068 0.0546938978 2882.7375 25 -154.3278227234 0.341E-03 1.3609338241 0.0546677307 2884.6325 27 -154.3276653968 0.338E-03 1.3597947553 0.0546459405 3031.2942 31 -154.3279413389 0.333E-03 1.3616942494 0.0546933392 3062.0169 33 -154.3279891158 0.315E-03 1.3617902476 0.0547088932 3148.9062 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 27.965645 GB ] [ VIRT MEM : 32.750118 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10194.213937 s ] [ CPU TIME: 726675.837728 s ] <<<<< .. * Number of generators 121911 .. >>>>> [ RES MEM : 27.965645 GB ] [ VIRT MEM : 32.750118 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10194.218031 s ] [ CPU TIME: 726676.128201 s ] <<<<< .. * Number of selectors 121911 * Number of comb teeth 100 * pt2_n_tasks_max 13 * Number of tasks 179735 * Number of fragmented tasks 22837 * Number of threads for PT2 72 * Memory (Gb) 10.43793265882879 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2811602385 0.279E-02 1.2653854760 0.0485359374 689.8101 7 -154.2810351223 0.807E-03 1.2685965785 0.0484719159 836.7414 12 -154.2798809494 0.755E-03 1.2604359423 0.0482761403 886.8861 14 -154.2799018880 0.653E-03 1.2590723329 0.0483195996 990.6641 15 -154.2799674548 0.598E-03 1.2602613647 0.0483059919 1020.8032 17 -154.2799280354 0.532E-03 1.2593326818 0.0483238170 1054.0652 18 -154.2803129335 0.635E-03 1.2625857761 0.0483754317 1316.2567 24 -154.2802536892 0.557E-03 1.2634849475 0.0483229513 1423.6004 27 -154.2802505803 0.499E-03 1.2630723489 0.0483211130 1498.6792 28 -154.2803389606 0.489E-03 1.2634810018 0.0483424281 1626.2511 31 -154.2803783855 0.452E-03 1.2637455837 0.0483553545 1638.7445 33 -154.2802860515 0.440E-03 1.2627942359 0.0483524352 1827.7161 39 -154.2801468798 0.319E-03 1.2620879069 0.0483103028 1839.2264 40 -154.2801645547 0.311E-03 1.2622795115 0.0483135953 1882.4063 41 -154.2801594676 0.304E-03 1.2621447112 0.0483145816 1896.0415 42 -154.2801450113 0.297E-03 1.2619605717 0.0483155010 1987.4738 ========== ================= =========== =============== =============== ================= n_d = 608161 Using pt2-matching weight in selection # PT2 weight 1.115469 0.8964838 # Total weight 2.315842 0.8964838 .. >>>>> [ RES MEM : 27.565830 GB ] [ VIRT MEM : 31.615719 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12183.753960 s ] [ CPU TIME: 869367.021702 s ] <<<<< .. * Number of generators 422827 .. >>>>> [ RES MEM : 27.565830 GB ] [ VIRT MEM : 31.615719 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12183.755287 s ] [ CPU TIME: 869367.117654 s ] <<<<< .. * Number of selectors 422827 * Number of comb teeth 100 * pt2_n_tasks_max 43 Using pt2-matching weight in selection # PT2 weight 1.405229 0.7116280 # Total weight 2.917417 0.7116280 * Correlation ratio 0.6508489842408406 Summary at N_det = 430035 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.07918858 -154.05570529 # Excit. (au) 0.00000000 0.02348329 # Excit. (eV) 0.00000000 0.63901301 # PT2 -0.24880054 0.00031484 -0.22443972 0.00029660 # rPT2 -0.23589499 0.00029851 -0.21409559 0.00028293 # # E+PT2 -154.32798912 0.00031484 -154.28014501 0.00029660 # E+rPT2 -154.31508356 0.00029851 -154.26980088 0.00028293 # Excit. (au) 0.00000000 0.00044525 0.04784410 0.00043255 # Excit. (eV) 0.00000000 0.01211597 1.30190490 0.01177019 # ============ ============================= ============================= N_det = 430035 N_states = 2 N_sop = 54033 * State 1 < S^2 > = 4.659496784919985E-010 E = -154.079188575642 Variance = 1.36179024756592 PT norm = 0.233899322872563 PT2 = -0.248800540142645 rPT2 = -0.235894986509773 E+PT2 = -154.327989115785 +/- 3.148418958473846E-004 E+rPT2 = -154.315083562152 +/- 2.985107055276052E-004 * State 2 < S^2 > = 9.378786381925905E-012 E = -154.055705289636 Variance = 1.26196057167977 PT norm = 0.219807872905178 PT2 = -0.224439721636355 rPT2 = -0.214095586132386 E+PT2 = -154.280145011272 +/- 2.965989003009324E-004 E+rPT2 = -154.269800875768 +/- 2.829290418967589E-004 ----- Variational Energy difference (au | eV) Delta E = 2.348328600658078E-002 0.639013009966347 ----- Variational + perturbative Energy difference (au | eV) Delta E = 4.784410451287091E-002 1.30190490484792 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 4.528268638398458E-002 1.23220514017856 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -556.275797610037 Vee = 148.974396626398 Vecp = 0.000000000000000E+000 T = 153.772392800952 State 2 --------- Vnn = 99.4498196070447 Ven = -556.434539233006 Vee = 149.116500468592 Vecp = 0.000000000000000E+000 T = 153.812513867733 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3006 -154.36180619 -0.3605 -154.36069640 -0.4113 -154.36312916 -0.4638 -154.36776250 -0.5594 -154.38961836 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.2841 -154.31161650 0.05018969 1.36573154 -0.3545 -154.31149072 0.04920568 1.33895515 -0.4190 -154.31245467 0.05067449 1.37892365 -0.4734 -154.31352614 0.05423636 1.47584711 -0.5490 -154.32294069 0.06667767 1.81439259 =========== =================== =================== =================== * Number of unique beta determinants 150477 * Number of unique alpha determinants 150477 .. >>>>> [ RES MEM : 28.060238 GB ] [ VIRT MEM : 32.280487 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12341.516966 s ] [ CPU TIME: 880399.159973 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 1038197 * Number of threads for diagonalization 72 * Memory(Gb) 2.063685394823551 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.0791887441 0.000000 0.192E-01 -154.0557056761 0.000000 0.161E-01 2 -154.1560746703 0.000003 0.108E-02 -154.1196997136 0.000001 0.767E-03 3 -154.1568503288 0.000001 0.709E-04 -154.1202457267 0.000000 0.516E-04 4 -154.1569635880 0.000000 0.424E-05 -154.1203170585 0.000000 0.172E-05 5 -154.1569715245 0.000000 0.438E-06 -154.1203206399 0.000000 0.156E-06 6 -154.1569722710 0.000000 0.233E-07 -154.1203209001 0.000000 0.106E-07 7 -154.1569723178 0.000000 0.120E-08 -154.1203209180 0.000000 0.403E-09 8 -154.1569723201 0.000000 0.651E-10 -154.1203209189 0.000000 0.201E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 29.026623 GB ] [ VIRT MEM : 33.548740 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13581.872686 s ] [ CPU TIME: 966907.811077 s ] <<<<< .. .. >>>>> [ RES MEM : 28.144894 GB ] [ VIRT MEM : 32.387596 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13581.980190 s ] [ CPU TIME: 966914.623439 s ] <<<<< .. * Energy of state 1 -154.1569723201095 * S^2 of state 1 0.2161499952208044E-09 * Energy of state 2 -154.1203209188576 * S^2 of state 2 0.2118353768977596E-10 * Saved determinants 1038197 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.405229 0.7116280 # Total weight 2.911432 0.7116280 .. >>>>> [ RES MEM : 27.966942 GB ] [ VIRT MEM : 32.207817 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13607.677075 s ] [ CPU TIME: 967278.539487 s ] <<<<< .. * Number of generators 1025538 .. >>>>> [ RES MEM : 27.966942 GB ] [ VIRT MEM : 32.207817 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13607.679620 s ] [ CPU TIME: 967278.722873 s ] <<<<< .. * Number of selectors 1025538 * Number of comb teeth 100 * pt2_n_tasks_max 103 * PT2 Energy denominator -154.1569723201095 * PT2 Energy denominator -154.1203209188576 .. >>>>> [ RES MEM : 28.696804 GB ] [ VIRT MEM : 32.936157 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13608.853688 s ] [ CPU TIME: 967334.583076 s ] <<<<< .. * Number of generators 780045 .. >>>>> [ RES MEM : 28.696804 GB ] [ VIRT MEM : 32.936157 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13608.855777 s ] [ CPU TIME: 967334.733791 s ] <<<<< .. * Number of selectors 780045 * Number of comb teeth 100 * pt2_n_tasks_max 79 * Number of tasks 1345459 * Number of fragmented tasks 63419 * Number of threads for PT2 72 * Memory (Gb) 25.10967027824372 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3335982284 0.117E-02 1.0508018730 0.0353528706 2247.6341 4 -154.3324590602 0.151E-02 1.0483506853 0.0350319787 2501.2551 5 -154.3326158839 0.116E-02 1.0475537273 0.0350728522 2617.9351 6 -154.3327828608 0.961E-03 1.0461831274 0.0351649064 2977.4210 8 -154.3328598216 0.735E-03 1.0494653344 0.0351053454 3203.9582 9 -154.3327078106 0.664E-03 1.0486429466 0.0350899357 3781.9232 12 -154.3322002945 0.650E-03 1.0439533006 0.0350290548 3806.3562 13 -154.3322679430 0.601E-03 1.0447617435 0.0350239516 3930.8891 14 -154.3325566312 0.608E-03 1.0462977007 0.0350887192 4298.4793 18 -154.3327083839 0.568E-03 1.0462123421 0.0351452019 4545.0082 19 -154.3329447050 0.588E-03 1.0476445753 0.0351905348 4742.1348 20 -154.3331128176 0.592E-03 1.0477944418 0.0352425318 4981.9235 22 -154.3328827306 0.566E-03 1.0461671794 0.0352020253 5482.6452 28 -154.3331291793 0.507E-03 1.0476684562 0.0352428285 5756.0281 29 -154.3331966077 0.494E-03 1.0480872983 0.0352547766 5923.6927 30 -154.3333425362 0.499E-03 1.0487429303 0.0352904925 6171.6912 32 -154.3333321630 0.471E-03 1.0490223192 0.0352788220 6709.9722 36 -154.3332655518 0.458E-03 1.0490639058 0.0352488600 6834.3563 39 -154.3333480961 0.425E-03 1.0492703699 0.0352700150 7261.7630 40 -154.3334787600 0.435E-03 1.0507857251 0.0352843395 7329.2761 43 -154.3334190721 0.403E-03 1.0501824123 0.0352772595 7423.0392 45 -154.3333577325 0.387E-03 1.0493677350 0.0352760714 8406.8861 51 -154.3335409000 0.369E-03 1.0502438046 0.0353178563 8718.2491 58 -154.3332829503 0.334E-03 1.0487411525 0.0352643407 8820.7091 59 -154.3332825557 0.328E-03 1.0485328406 0.0352681948 8825.4480 60 -154.3332895120 0.323E-03 1.0484890792 0.0352713476 9576.7400 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 31.538914 GB ] [ VIRT MEM : 35.840996 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23191.783159 s ] [ CPU TIME: 1654459.690858 s ] <<<<< .. * Number of generators 247047 .. >>>>> [ RES MEM : 31.538914 GB ] [ VIRT MEM : 35.840996 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23191.784017 s ] [ CPU TIME: 1654459.752327 s ] <<<<< .. * Number of selectors 247047 * Number of comb teeth 100 * pt2_n_tasks_max 25 * Number of tasks 427823 * Number of fragmented tasks 36869 * Number of threads for PT2 72 * Memory (Gb) 25.08124771598726 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2847383823 0.258E-02 0.9975992299 0.0321420874 848.8712 6 -154.2834137546 0.119E-02 0.9902512546 0.0319230886 982.3155 8 -154.2830757586 0.106E-02 0.9888827884 0.0318529098 1025.8241 9 -154.2830782888 0.927E-03 0.9884487750 0.0318662620 1240.2137 11 -154.2835145362 0.811E-03 0.9918920463 0.0319271799 1250.1481 12 -154.2834144190 0.746E-03 0.9921867683 0.0318899125 1353.6731 14 -154.2834866156 0.687E-03 0.9928251133 0.0318987989 1545.2599 15 -154.2834362624 0.641E-03 0.9933577149 0.0318683504 1936.1430 19 -154.2833466678 0.535E-03 0.9925254475 0.0318814821 2014.4825 24 -154.2835422818 0.495E-03 0.9940565416 0.0319319175 2072.2321 27 -154.2837876437 0.495E-03 0.9950205789 0.0319936097 2635.1781 31 -154.2842949833 0.444E-03 0.9985611135 0.0320655795 2684.5155 35 -154.2842905683 0.377E-03 0.9989425529 0.0320502744 2698.6892 36 -154.2843214597 0.368E-03 0.9991730859 0.0320544762 2735.4781 38 -154.2842466949 0.353E-03 0.9984466949 0.0320480753 2775.1452 39 -154.2843277011 0.353E-03 0.9989983625 0.0320612809 2987.0982 41 -154.2844811746 0.356E-03 1.0006451538 0.0320736766 3073.1461 42 -154.2845949325 0.366E-03 1.0016725302 0.0320873542 3428.2891 45 -154.2846419281 0.355E-03 1.0023978012 0.0320842177 3537.7925 49 -154.2846728180 0.336E-03 1.0034420582 0.0320739688 3652.5251 56 -154.2845640639 0.325E-03 1.0021246359 0.0320699162 3660.5372 57 -154.2845280803 0.321E-03 1.0018801384 0.0320648331 3662.3622 58 -154.2844968569 0.304E-03 1.0014204001 0.0320683802 3760.4423 60 -154.2846017942 0.303E-03 1.0020890648 0.0320863911 3843.5861 ========== ================= =========== =============== =============== ================= n_d = 1468232 Using pt2-matching weight in selection # PT2 weight 1.405229 0.7116280 # Total weight 2.911432 0.7116280 .. >>>>> [ RES MEM : 33.710297 GB ] [ VIRT MEM : 37.940556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27079.958864 s ] [ CPU TIME: 1932941.475177 s ] <<<<< .. * Number of generators 1025538 .. >>>>> [ RES MEM : 33.710297 GB ] [ VIRT MEM : 37.940556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27079.961386 s ] [ CPU TIME: 1932941.658128 s ] <<<<< .. * Number of selectors 1025538 * Number of comb teeth 100 * pt2_n_tasks_max 103 Using pt2-matching weight in selection # PT2 weight 1.554301 0.6433759 # Total weight 3.220289 0.6433759 * Correlation ratio 0.7524590016342046 Summary at N_det = 1038197 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.15697232 -154.12032092 # Excit. (au) 0.00000000 0.03665140 # Excit. (eV) 0.00000000 0.99733582 # PT2 -0.17624958 0.00030295 -0.16428088 0.00030304 # rPT2 -0.17024948 0.00029264 -0.15917357 0.00029362 # # E+PT2 -154.33322190 0.00030295 -154.28460179 0.00030304 # E+rPT2 -154.32722180 0.00029264 -154.27949449 0.00029362 # Excit. (au) 0.00000000 0.00042844 0.04862010 0.00042850 # Excit. (eV) 0.00000000 0.01165844 1.32302089 0.01166020 # ============ ============================= ============================= N_det = 1038197 N_states = 2 N_sop = 115330 * State 1 < S^2 > = 2.161499952208044E-010 E = -154.156972320110 Variance = 1.04889797289070 PT norm = 0.187731116903237 PT2 = -0.176249576449719 rPT2 = -0.170249478792424 E+PT2 = -154.333221896559 +/- 3.029525342605477E-004 E+rPT2 = -154.327221798902 +/- 2.926390638528232E-004 * State 2 < S^2 > = 2.118353768977596E-011 E = -154.120320918858 Variance = 1.00208906476470 PT norm = 0.179126745840486 PT2 = -0.164280875300540 rPT2 = -0.159173569888238 E+PT2 = -154.284601794158 +/- 3.030439614195758E-004 E+rPT2 = -154.279494488746 +/- 2.936226696137455E-004 ----- Variational Energy difference (au | eV) Delta E = 3.665140125193034E-002 0.997335816926009 ----- Variational + perturbative Energy difference (au | eV) Delta E = 4.862010240110901E-002 1.32302089117759 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 4.772731015611953E-002 1.29872676728090 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -556.347451055342 Vee = 148.886987637884 Vecp = 0.000000000000000E+000 T = 153.853671490304 State 2 --------- Vnn = 99.4498196070447 Ven = -556.551183829917 Vee = 149.093175080665 Vecp = 0.000000000000000E+000 T = 153.887868223350 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2359 -154.35870192 -0.3006 -154.35995285 -0.3605 -154.35994953 -0.4113 -154.36141585 -0.4638 -154.36441509 -0.5594 -154.37916417 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.2141 -154.30758827 0.05111365 1.39087385 -0.2841 -154.30954068 0.05041217 1.37178545 -0.3545 -154.31015229 0.04979724 1.35505258 -0.4190 -154.31104443 0.05037142 1.37067666 -0.4734 -154.31196147 0.05245362 1.42733617 -0.5490 -154.31845214 0.06071203 1.65205918 =========== =================== =================== =================== * Number of unique beta determinants 291953 * Number of unique alpha determinants 291953 .. >>>>> [ RES MEM : 34.944633 GB ] [ VIRT MEM : 39.878590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27683.318551 s ] [ CPU TIME: 1974555.274309 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 2102336 * Number of threads for diagonalization 72 * Memory(Gb) 4.120573081076145 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1134297188 0.002086 0.140E-01 -153.8953076217 0.117310 0.232E+00 2 -154.1868020607 0.001258 0.185E-01 -154.1616732493 0.000028 0.922E-03 3 -154.2039609383 0.000265 0.871E-03 -154.1625148783 0.000004 0.792E-04 4 -154.2052365655 0.000041 0.705E-04 -154.1626060731 0.000000 0.312E-05 5 -154.2053602649 0.000015 0.672E-05 -154.1626109760 0.000000 0.120E-06 6 -154.2053738714 0.000012 0.715E-06 -154.1626112053 0.000000 0.561E-08 7 -154.2053750035 0.000007 0.571E-06 -154.1626112162 0.000000 0.303E-09 8 -154.2053753017 0.000000 0.683E-07 -154.1626112167 0.000000 0.156E-10 9 -154.2053754093 0.000000 0.617E-08 -154.1626112168 0.000000 0.823E-12 10 -154.2053754200 0.000000 0.510E-09 -154.1626112168 0.000000 0.495E-13 11 -154.2053754212 0.000000 0.561E-10 -154.1626112168 0.000000 0.259E-14 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 37.109169 GB ] [ VIRT MEM : 42.317257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34272.819095 s ] [ CPU TIME: 2429007.548797 s ] <<<<< .. .. >>>>> [ RES MEM : 35.041756 GB ] [ VIRT MEM : 39.967148 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34273.102117 s ] [ CPU TIME: 2429014.898520 s ] <<<<< .. * Energy of state 1 -154.2053754212286 * S^2 of state 1 0.2405270928272239E-09 * Energy of state 2 -154.1626112167532 * S^2 of state 2 0.3868369087124923E-11 * Saved determinants 2102336 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.554301 0.6433759 # Total weight 3.231163 0.6433759 .. >>>>> [ RES MEM : 34.674572 GB ] [ VIRT MEM : 39.597500 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34325.123598 s ] [ CPU TIME: 2429692.042992 s ] <<<<< .. * Number of generators 2078897 .. >>>>> [ RES MEM : 34.674572 GB ] [ VIRT MEM : 39.597500 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34325.128686 s ] [ CPU TIME: 2429692.408981 s ] <<<<< .. * Number of selectors 2078897 * Number of comb teeth 100 * pt2_n_tasks_max 208 * PT2 Energy denominator -154.2053754212286 * PT2 Energy denominator -154.1626112167532 .. >>>>> [ RES MEM : 36.149540 GB ] [ VIRT MEM : 41.118038 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34327.728497 s ] [ CPU TIME: 2429792.505687 s ] <<<<< .. * Number of generators 1646446 .. >>>>> [ RES MEM : 36.149540 GB ] [ VIRT MEM : 41.118038 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34327.732268 s ] [ CPU TIME: 2429792.509394 s ] <<<<< .. * Number of selectors 1646446 * Number of comb teeth 100 * pt2_n_tasks_max 165 * Number of tasks 2949605 * Number of fragmented tasks 90470 * Number of threads for PT2 72 * Memory (Gb) 50.76649508036673 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3388831415 0.253E-02 0.8434469414 0.0248450727 3236.0577 4 -154.3384975528 0.172E-02 0.8364495525 0.0248758502 3724.3789 5 -154.3378473616 0.149E-02 0.8356573194 0.0246872425 4518.6238 6 -154.3371816834 0.139E-02 0.8291721416 0.0246111760 4581.6894 7 -154.3377219246 0.129E-02 0.8313819181 0.0247570941 5382.9607 8 -154.3378623721 0.111E-02 0.8344538940 0.0247424680 5537.6467 9 -154.3380363675 0.940E-03 0.8366066768 0.0247385843 6768.3766 14 -154.3381703690 0.604E-03 0.8370766128 0.0247817405 7130.7387 17 -154.3385859105 0.550E-03 0.8400530699 0.0248604572 8019.5096 19 -154.3385544493 0.519E-03 0.8406220727 0.0248272644 8668.0377 22 -154.3385377188 0.514E-03 0.8403614492 0.0248294272 9313.2784 23 -154.3384588956 0.498E-03 0.8406225912 0.0247959304 9972.1537 27 -154.3386914254 0.446E-03 0.8416907934 0.0248525623 10154.2638 28 -154.3387470008 0.433E-03 0.8418347352 0.0248670523 11975.6646 33 -154.3389492071 0.396E-03 0.8426086337 0.0249043587 12399.8147 40 -154.3389474239 0.358E-03 0.8415390661 0.0249239804 12550.6807 41 -154.3389306246 0.350E-03 0.8414886352 0.0249199959 12721.4873 42 -154.3388695109 0.347E-03 0.8411940784 0.0249072815 13762.3087 47 -154.3388141156 0.301E-03 0.8412103269 0.0248840656 13867.8117 48 -154.3388358630 0.296E-03 0.8412979816 0.0248901801 14396.3578 52 -154.3387144231 0.292E-03 0.8406947336 0.0248640631 15641.1167 61 -154.3387054776 0.280E-03 0.8407444069 0.0248598640 15699.3727 62 -154.3387114646 0.275E-03 0.8408543070 0.0248603438 16070.7696 63 -154.3387526417 0.274E-03 0.8410693396 0.0248685930 16265.8381 67 -154.3387200770 0.266E-03 0.8410938611 0.0248585673 16442.7907 68 -154.3387066510 0.262E-03 0.8411210413 0.0248533273 16452.8217 69 -154.3386467885 0.265E-03 0.8408326385 0.0248408311 16612.9085 71 -154.3386234837 0.239E-03 0.8408913074 0.0248277504 17250.0649 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 32.889683 GB ] [ VIRT MEM : 37.512157 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51590.775953 s ] [ CPU TIME: 3667811.352904 s ] <<<<< .. * Number of generators 436179 .. >>>>> [ RES MEM : 32.889683 GB ] [ VIRT MEM : 37.512157 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51590.777236 s ] [ CPU TIME: 3667811.445744 s ] <<<<< .. * Number of selectors 436179 * Number of comb teeth 100 * pt2_n_tasks_max 44 * Number of tasks 764040 * Number of fragmented tasks 50053 * Number of threads for PT2 72 * Memory (Gb) 50.70201867569238 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2854350487 0.120E-02 0.7841152841 0.0225395346 1605.3305 4 -154.2872039515 0.210E-02 0.8005193575 0.0227566103 1796.5124 6 -154.2881682393 0.166E-02 0.8125414112 0.0227742806 1933.9896 11 -154.2881845390 0.106E-02 0.8124438902 0.0227912437 2045.7242 12 -154.2880967767 0.969E-03 0.8113348582 0.0227938802 2350.7717 17 -154.2882416094 0.658E-03 0.8124160387 0.0228208600 2404.3835 18 -154.2882741396 0.621E-03 0.8130003468 0.0228140730 2661.0115 19 -154.2883045927 0.588E-03 0.8129632612 0.0228235189 3443.9483 28 -154.2884855441 0.455E-03 0.8134823058 0.0228673360 3614.1948 29 -154.2883778015 0.452E-03 0.8128694818 0.0228477356 3663.4005 30 -154.2885109834 0.457E-03 0.8136801771 0.0228686603 3713.9055 31 -154.2883547600 0.469E-03 0.8126634778 0.0228405825 3780.2065 32 -154.2883235272 0.466E-03 0.8126285614 0.0228392857 3876.4745 33 -154.2882565757 0.457E-03 0.8119001376 0.0228340149 4209.5905 37 -154.2881260104 0.416E-03 0.8108824703 0.0228264056 4245.9267 38 -154.2880608651 0.410E-03 0.8103102390 0.0228189274 4403.1994 39 -154.2880077033 0.403E-03 0.8099816093 0.0228093677 4522.0486 40 -154.2881347736 0.369E-03 0.8106588656 0.0228350547 4762.1134 42 -154.2882171938 0.358E-03 0.8114417764 0.0228395046 4992.1765 43 -154.2881985365 0.350E-03 0.8115776496 0.0228312797 5021.5955 44 -154.2882443700 0.345E-03 0.8117981342 0.0228408306 5091.9165 47 -154.2882085821 0.327E-03 0.8113796460 0.0228418115 5118.0037 48 -154.2882286883 0.300E-03 0.8116535635 0.0228437567 5260.2805 51 -154.2882286474 0.296E-03 0.8120333649 0.0228355417 5326.0415 52 -154.2881843719 0.294E-03 0.8116565047 0.0228286507 5522.5325 53 -154.2881542292 0.290E-03 0.8111787573 0.0228292114 5702.9155 55 -154.2882308250 0.290E-03 0.8117268423 0.0228388908 5731.1995 56 -154.2882344173 0.285E-03 0.8117240163 0.0228394252 5751.9364 58 -154.2881966110 0.277E-03 0.8116157422 0.0228293325 5949.2126 61 -154.2882818597 0.270E-03 0.8122381989 0.0228438488 5984.9337 63 -154.2882885980 0.268E-03 0.8120559044 0.0228501837 6082.9375 64 -154.2882764468 0.264E-03 0.8122505256 0.0228438951 6113.4919 65 -154.2882118172 0.268E-03 0.8116168859 0.0228362472 6154.4985 67 -154.2882539178 0.262E-03 0.8119758119 0.0228424171 6168.1995 69 -154.2882339443 0.247E-03 0.8118150235 0.0228423780 6232.9123 70 -154.2882328573 0.244E-03 0.8117645913 0.0228419121 6235.8075 71 -154.2882535574 0.241E-03 0.8119198216 0.0228445389 6457.1240 ========== ================= =========== =============== =============== ================= n_d = 2973152 Using pt2-matching weight in selection # PT2 weight 1.554301 0.6433759 # Total weight 3.231163 0.6433759 .. >>>>> [ RES MEM : 31.667870 GB ] [ VIRT MEM : 35.838707 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58058.092943 s ] [ CPU TIME: 4131428.216860 s ] <<<<< .. * Number of generators 2078897 .. >>>>> [ RES MEM : 31.667870 GB ] [ VIRT MEM : 35.838707 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58058.110028 s ] [ CPU TIME: 4131429.427374 s ] <<<<< .. * Number of selectors 2078897 * Number of comb teeth 100 * pt2_n_tasks_max 208 Using pt2-matching weight in selection # PT2 weight 1.555526 0.6428695 # Total weight 3.233708 0.6428695 * Correlation ratio 0.8132014164722615 Summary at N_det = 2102336 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.20537542 -154.16261122 # Excit. (au) 0.00000000 0.04276420 # Excit. (eV) 0.00000000 1.16367373 # PT2 -0.13322221 0.00023392 -0.12562318 0.00023635 # rPT2 -0.12999532 0.00022826 -0.12281866 0.00023108 # # E+PT2 -154.33859763 0.00023392 -154.28823439 0.00023635 # E+rPT2 -154.33537074 0.00022826 -154.28542987 0.00023108 # Excit. (au) 0.00000000 0.00033082 0.05036324 0.00033254 # Excit. (eV) 0.00000000 0.00900205 1.37045411 0.00904888 # ============ ============================= ============================= N_det = 2102336 N_states = 2 N_sop = 215569 * State 1 < S^2 > = 2.405270928272239E-010 E = -154.205375421229 Variance = 0.840786248855804 PT norm = 0.157553624433959 PT2 = -0.133222211558030 rPT2 = -0.129995318961724 E+PT2 = -154.338597632787 +/- 2.339243812151000E-004 E+rPT2 = -154.335370740190 +/- 2.282582926176314E-004 * State 2 < S^2 > = 3.868369087124923E-012 E = -154.162611216753 Variance = 0.812065965871974 PT norm = 0.151111293191146 PT2 = -0.125623175713681 rPT2 = -0.122818657970176 E+PT2 = -154.288234392467 +/- 2.363519879582760E-004 E+rPT2 = -154.285429874723 +/- 2.310754668054235E-004 ----- Variational Energy difference (au | eV) Delta E = 4.276420447538953E-002 1.16367373002982 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.036324031973866E-002 1.37045410848192 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 4.994086546693666E-002 1.35896069883101 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -556.456501021498 Vee = 148.887041057243 Vecp = 0.000000000000000E+000 T = 153.914264935982 State 2 --------- Vnn = 99.4498196070447 Ven = -556.637991478674 Vee = 149.085466311555 Vecp = 0.000000000000000E+000 T = 153.940094343322 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1702 -154.36168663 -0.2359 -154.36001231 -0.3006 -154.36032473 -0.3605 -154.36023585 -0.4113 -154.36114763 -0.4638 -154.36320778 -0.5594 -154.37380027 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1592 -154.30548153 0.05620511 1.52941941 -0.2141 -154.30662631 0.05338600 1.45270752 -0.2841 -154.30822651 0.05209822 1.41766539 -0.3545 -154.30899276 0.05124309 1.39439608 -0.4190 -154.30983455 0.05131308 1.39630063 -0.4734 -154.31065568 0.05255211 1.43001626 -0.5490 -154.31553704 0.05826323 1.58542396 =========== =================== =================== =================== * Number of unique beta determinants 616293 * Number of unique alpha determinants 616293 .. >>>>> [ RES MEM : 34.068844 GB ] [ VIRT MEM : 39.403347 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60767.139016 s ] [ CPU TIME: 4315594.297600 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 5075544 * Number of threads for diagonalization 72 * Memory(Gb) 9.543770782649517 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.2053754592 0.000000 0.641E-02 -154.1624840885 0.000334 0.590E-02 2 -154.2342126369 0.000001 0.553E-03 -154.1900696225 0.000010 0.149E-03 3 -154.2348027102 0.000001 0.640E-04 -154.1902751329 0.000001 0.241E-04 4 -154.2350354157 0.000001 0.397E-04 -154.1903003184 0.000000 0.261E-05 5 -154.2350859146 0.000001 0.107E-05 -154.1903045532 0.000000 0.387E-06 6 -154.2350886796 0.000000 0.102E-06 -154.1903051895 0.000000 0.199E-07 7 -154.2350889006 0.000000 0.736E-08 -154.1903052334 0.000000 0.101E-08 8 -154.2350889183 0.000000 0.884E-09 -154.1903052356 0.000000 0.465E-10 9 -154.2350889202 0.000000 0.117E-09 -154.1903052357 0.000000 0.254E-11 10 -154.2350889205 0.000000 0.141E-10 -154.1903052357 0.000000 0.166E-12 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 38.515236 GB ] [ VIRT MEM : 44.751251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87958.996061 s ] [ CPU TIME: 6165526.107338 s ] <<<<< .. .. >>>>> [ RES MEM : 33.599274 GB ] [ VIRT MEM : 38.927017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87959.572635 s ] [ CPU TIME: 6165532.640349 s ] <<<<< .. * Energy of state 1 -154.2350889205177 * S^2 of state 1 0.8002553071623889E-10 * Energy of state 2 -154.1903052356662 * S^2 of state 2 0.9818471359122583E-11 * Saved determinants 5075544 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.555526 0.6428695 # Total weight 3.288428 0.6428695 .. >>>>> [ RES MEM : 32.490917 GB ] [ VIRT MEM : 36.915482 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88091.136122 s ] [ CPU TIME: 6167123.153762 s ] <<<<< .. * Number of generators 5013345 .. >>>>> [ RES MEM : 32.490917 GB ] [ VIRT MEM : 36.915482 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88091.147277 s ] [ CPU TIME: 6167123.944476 s ] <<<<< .. * Number of selectors 5013345 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.2350889205177 * PT2 Energy denominator -154.1903052356662 .. >>>>> [ RES MEM : 36.060101 GB ] [ VIRT MEM : 40.447739 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88097.532186 s ] [ CPU TIME: 6167338.847387 s ] <<<<< .. * Number of generators 4194142 .. >>>>> [ RES MEM : 36.060101 GB ] [ VIRT MEM : 40.447739 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88097.541115 s ] [ CPU TIME: 6167338.856241 s ] <<<<< .. * Number of selectors 4194142 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 7072104 * Number of fragmented tasks 114424 * Number of threads for PT2 72 * Memory (Gb) 122.4572101546079 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3453121483 0.393E-03 0.7265716688 0.0193338907 8887.7854 6 -154.3445809606 0.958E-03 0.7211429636 0.0191843112 10500.7323 8 -154.3451971985 0.106E-02 0.7242759567 0.0193240395 11741.1058 9 -154.3452647428 0.929E-03 0.7246912058 0.0193238902 12725.1901 12 -154.3453335887 0.684E-03 0.7247797377 0.0193427860 12939.7639 13 -154.3453685131 0.629E-03 0.7246652795 0.0193509648 13161.3772 14 -154.3452478467 0.594E-03 0.7241938777 0.0193361904 14490.6482 15 -154.3453868178 0.531E-03 0.7246774201 0.0193698599 14553.1683 18 -154.3456158316 0.474E-03 0.7271231524 0.0193888491 16515.6293 20 -154.3457034498 0.442E-03 0.7271061218 0.0194203633 16529.7052 21 -154.3457557448 0.424E-03 0.7279364226 0.0194184678 16657.6455 22 -154.3458440079 0.414E-03 0.7295754483 0.0194182984 19372.1357 25 -154.3458467522 0.539E-03 0.7306253344 0.0194064772 20210.1133 27 -154.3458657873 0.500E-03 0.7321879814 0.0193789863 20580.1085 30 -154.3459623202 0.481E-03 0.7320634410 0.0194149812 22295.1292 32 -154.3459623920 0.449E-03 0.7322876385 0.0194083331 23731.2581 37 -154.3461714026 0.429E-03 0.7339430932 0.0194425359 23967.4902 38 -154.3462203462 0.429E-03 0.7350834671 0.0194374280 24209.5692 39 -154.3461016765 0.435E-03 0.7341956007 0.0194208625 25695.8173 40 -154.3460971159 0.424E-03 0.7341932897 0.0194208446 26437.0554 42 -154.3460831714 0.407E-03 0.7337618883 0.0194240440 27700.8311 47 -154.3460524927 0.365E-03 0.7343513953 0.0194044027 28403.0812 48 -154.3460672255 0.330E-03 0.7348768113 0.0193918967 29944.4931 50 -154.3460800935 0.330E-03 0.7348659511 0.0193953896 31486.5180 58 -154.3459309162 0.305E-03 0.7342982399 0.0193701696 31989.4191 60 -154.3459717106 0.303E-03 0.7340868171 0.0193887095 32235.3143 61 -154.3459628957 0.298E-03 0.7341328235 0.0193878604 34057.2104 67 -154.3460555218 0.276E-03 0.7350179088 0.0193951651 34444.2174 73 -154.3460738473 0.259E-03 0.7351811880 0.0194012543 35160.2513 74 -154.3461300455 0.261E-03 0.7355573894 0.0194122065 35647.9283 75 -154.3461495342 0.259E-03 0.7356423227 0.0194164414 35986.4761 76 -154.3461057223 0.259E-03 0.7353980349 0.0194082787 36013.5202 77 -154.3460699866 0.258E-03 0.7351179427 0.0194023207 37080.2103 81 -154.3459105950 0.264E-03 0.7337027396 0.0193789266 38683.6741 85 -154.3458964386 0.265E-03 0.7337392691 0.0193751426 38733.7536 86 -154.3458809695 0.262E-03 0.7336173005 0.0193718827 41175.2621 89 -154.3458603890 0.263E-03 0.7334986882 0.0193666453 41421.7043 97 -154.3457509319 0.246E-03 0.7327677522 0.0193474070 42016.9566 100 -154.3457011246 0.246E-03 0.7322768091 0.0193427700 42331.3644 101 -154.3456640684 0.247E-03 0.7320860215 0.0193360330 42676.4586 103 -154.3457765035 0.233E-03 0.7326742473 0.0193583197 44880.1334 109 -154.3457586709 0.224E-03 0.7323498530 0.0193572430 44920.6132 111 -154.3457634671 0.223E-03 0.7323648378 0.0193579029 45225.1621 112 -154.3457589687 0.221E-03 0.7322180261 0.0193581430 45958.1092 113 -154.3457618706 0.219E-03 0.7322178894 0.0193591241 46007.8236 114 -154.3457713537 0.217E-03 0.7321449749 0.0193636695 47191.4354 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 50.592884 GB ] [ VIRT MEM : 55.728249 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135322.871071 s ] [ CPU TIME: 9553153.239133 s ] <<<<< .. * Number of generators 828875 .. >>>>> [ RES MEM : 50.592884 GB ] [ VIRT MEM : 55.728249 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135322.873028 s ] [ CPU TIME: 9553153.241030 s ] <<<<< .. * Number of selectors 828875 * Number of comb teeth 100 * pt2_n_tasks_max 83 * Number of tasks 1482261 * Number of fragmented tasks 60833 * Number of threads for PT2 70 * Memory (Gb) 118.9491441668943 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2936953896 0.293E-02 0.6995588558 0.0175797721 2530.7220 6 -154.2930254495 0.157E-02 0.6977484664 0.0174323528 2738.9984 7 -154.2927817812 0.134E-02 0.6956666993 0.0173870040 2765.4090 8 -154.2922334949 0.128E-02 0.6899400833 0.0173555855 3338.5301 10 -154.2930307834 0.118E-02 0.6944776653 0.0175334214 3344.8128 11 -154.2928049387 0.109E-02 0.6925902999 0.0174983827 3482.3220 12 -154.2925624380 0.102E-02 0.6914967703 0.0174439129 3629.1910 13 -154.2924332499 0.948E-03 0.6903918085 0.0174159641 3722.2451 14 -154.2922708058 0.892E-03 0.6895438203 0.0173876058 3985.1292 15 -154.2922955032 0.830E-03 0.6903195858 0.0173868175 4429.7619 19 -154.2920118315 0.723E-03 0.6870639263 0.0173605618 4821.8954 22 -154.2919484674 0.612E-03 0.6869737126 0.0173312416 5036.4266 23 -154.2917138142 0.631E-03 0.6853049073 0.0172971244 5076.2212 24 -154.2917926911 0.609E-03 0.6860690643 0.0173021636 5625.6032 27 -154.2914616517 0.576E-03 0.6825161791 0.0172703130 5989.7360 29 -154.2913502838 0.542E-03 0.6817251638 0.0172630343 6157.6030 30 -154.2914778263 0.539E-03 0.6824890882 0.0172893063 6415.3201 31 -154.2915021151 0.522E-03 0.6828918200 0.0172900340 6530.7049 32 -154.2915979845 0.514E-03 0.6841551510 0.0172952110 7950.2872 41 -154.2914527751 0.486E-03 0.6820523416 0.0172851624 8159.3073 42 -154.2915063994 0.457E-03 0.6824076685 0.0172991663 8254.6428 43 -154.2915597220 0.449E-03 0.6832630366 0.0172982944 9468.0800 51 -154.2914560090 0.424E-03 0.6819885753 0.0172963019 10901.2384 65 -154.2915657156 0.350E-03 0.6843521344 0.0172857721 11002.9773 69 -154.2917772184 0.382E-03 0.6858850656 0.0173174772 11899.8400 71 -154.2916963148 0.376E-03 0.6853537330 0.0173040953 12231.8476 80 -154.2917350941 0.333E-03 0.6853784816 0.0173215863 12306.5661 81 -154.2917577337 0.330E-03 0.6856745743 0.0173246121 12321.6584 82 -154.2917441298 0.326E-03 0.6856012064 0.0173210385 12653.1932 83 -154.2918383618 0.336E-03 0.6863625017 0.0173331522 12975.4473 86 -154.2918732843 0.328E-03 0.6865433266 0.0173385485 13238.9643 89 -154.2918601512 0.318E-03 0.6864208294 0.0173390661 13470.2132 92 -154.2917824834 0.295E-03 0.6860909662 0.0173204960 13843.9200 93 -154.2918200289 0.294E-03 0.6863685260 0.0173272487 15029.2035 111 -154.2919478412 0.254E-03 0.6869192663 0.0173528171 15176.1278 113 -154.2919484244 0.250E-03 0.6868425310 0.0173554822 15363.8512 114 -154.2919418823 0.248E-03 0.6868140487 0.0173539822 15722.1970 115 -154.2919513268 0.246E-03 0.6868236859 0.0173580627 15954.2693 120 -154.2920284118 0.242E-03 0.6873707229 0.0173690916 17292.6902 135 -154.2919577165 0.216E-03 0.6868888707 0.0173561428 17306.2688 136 -154.2919538605 0.214E-03 0.6868919891 0.0173550427 17527.5534 137 -154.2919411146 0.213E-03 0.6868544935 0.0173525206 17706.0382 138 -154.2919286752 0.212E-03 0.6866949448 0.0173524992 18279.4040 143 -154.2919091655 0.208E-03 0.6865722650 0.0173485917 18304.3980 147 -154.2917862922 0.193E-03 0.6854566964 0.0173357426 18311.7402 148 -154.2917696279 0.192E-03 0.6852979990 0.0173341572 18317.3708 149 -154.2917671892 0.191E-03 0.6852036255 0.0173353368 18523.7181 ========== ================= =========== =============== =============== ================= n_d = 7177903 Using pt2-matching weight in selection # PT2 weight 1.555526 0.6428695 # Total weight 3.288428 0.6428695 .. >>>>> [ RES MEM : 48.472458 GB ] [ VIRT MEM : 52.657078 GB ] <<<<< .. .. >>>>> [ WALL TIME: 153901.285766 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 5013345 .. >>>>> [ RES MEM : 48.472458 GB ] [ VIRT MEM : 52.657078 GB ] <<<<< .. .. >>>>> [ WALL TIME: 153901.296737 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 5013345 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 1.518830 0.6584015 # Total weight 3.210852 0.6584015 * Correlation ratio 0.8458228611213755 Summary at N_det = 5075544 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.23508892 -154.19030524 # Excit. (au) 0.00000000 0.04478368 # Excit. (eV) 0.00000000 1.21862661 # PT2 -0.11067357 0.00021713 -0.10145295 0.00018981 # rPT2 -0.10857180 0.00021301 -0.09972426 0.00018657 # # E+PT2 -154.34576249 0.00021713 -154.29175818 0.00018981 # E+rPT2 -154.34366072 0.00021301 -154.29002949 0.00018657 # Excit. (au) 0.00000000 0.00030707 0.05400431 0.00028840 # Excit. (eV) 0.00000000 0.00835593 1.46953268 0.00784775 # ============ ============================= ============================= N_det = 5075544 N_states = 2 N_sop = 450290 * State 1 < S^2 > = 8.002553071623889E-011 E = -154.235088920518 Variance = 0.732178940435290 PT norm = 0.139134367360956 PT2 = -0.110673572779700 rPT2 = -0.108571799477070 E+PT2 = -154.345762493297 +/- 2.171346575470864E-004 E+rPT2 = -154.343660719995 +/- 2.130111092162056E-004 * State 2 < S^2 > = 9.818471359122583E-012 E = -154.190305235666 Variance = 0.685132599250169 PT norm = 0.131661400823412 PT2 = -0.101452948419610 rPT2 = -9.972425592057174E-002 E+PT2 = -154.291758184086 +/- 1.898071953494661E-004 E+rPT2 = -154.290029491587 +/- 1.865730037367495E-004 ----- Variational Energy difference (au | eV) Delta E = 4.478368485152373E-002 1.21862661155415 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.400430921161421E-002 1.46953267829708 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.363122840802248E-002 1.45938062857129 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -556.664329189502 Vee = 148.998905257707 Vecp = 0.000000000000000E+000 T = 153.980515404232 State 2 --------- Vnn = 99.4498196070447 Ven = -556.696352213844 Vee = 149.079051701063 Vecp = 0.000000000000000E+000 T = 153.977175670070 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1300 -154.38567333 -0.1702 -154.37061305 -0.2359 -154.36505288 -0.3006 -154.36378517 -0.3605 -154.36302224 -0.4113 -154.36330537 -0.4638 -154.36460458 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1228 -154.30989116 0.07578217 2.06213874 -0.1592 -154.30737384 0.06323921 1.72082734 -0.2141 -154.30726892 0.05778395 1.57238204 -0.2841 -154.30819439 0.05559078 1.51270276 -0.3545 -154.30877045 0.05425179 1.47626706 -0.4190 -154.30944524 0.05386014 1.46560953 -0.4734 -154.31012325 0.05448133 1.48251311 =========== =================== =================== =================== * Number of unique beta determinants 1268434 * Number of unique alpha determinants 1268434 .. >>>>> [ RES MEM : 55.340130 GB ] [ VIRT MEM : 62.491653 GB ] <<<<< .. .. >>>>> [ WALL TIME: 164470.218217 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 12253458 * Number of threads for diagonalization 72 * Memory(Gb) 22.03917716071010 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.2350889221 0.000000 0.324E-02 -154.1903052366 0.000000 0.209E-02 2 -154.2496277298 0.000001 0.538E-03 -154.2003464601 0.000000 0.108E-03 3 -154.2501093282 0.000001 0.959E-04 -154.2004941977 0.000000 0.183E-04 4 -154.2503845214 0.000001 0.477E-04 -154.2005373228 0.000000 0.566E-05 5 -154.2504930950 0.000000 0.296E-05 -154.2005456400 0.000000 0.680E-06 6 -154.2505031065 0.000000 0.696E-06 -154.2005464346 0.000000 0.289E-07 7 -154.2505045858 0.000000 0.540E-07 -154.2005465012 0.000000 0.210E-08 8 -154.2505047250 0.000000 0.774E-08 -154.2005465059 0.000000 0.202E-09 9 -154.2505047398 0.000000 0.820E-09 -154.2005465064 0.000000 0.146E-10 10 -154.2505047421 0.000000 0.141E-09 -154.2005465064 0.000000 0.103E-11 11 -154.2505047424 -0.000000 0.128E-10 -154.2005465064 0.000000 0.704E-13 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 67.638493 GB ] [ VIRT MEM : 76.435154 GB ] <<<<< .. .. >>>>> [ WALL TIME: 281221.572499 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 55.222431 GB ] [ VIRT MEM : 62.374592 GB ] <<<<< .. .. >>>>> [ WALL TIME: 281223.152180 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -154.2505047423600 * S^2 of state 1 -0.2319162051804901E-11 * Energy of state 2 -154.2005465063895 * S^2 of state 2 0.1288270091165461E-13 * Saved determinants 12253458 Using pt2-matching weight in selection # PT2 weight 1.518830 0.6584015 # Total weight 3.282248 0.6584015 .. >>>>> [ RES MEM : 53.121605 GB ] [ VIRT MEM : 58.096939 GB ] <<<<< .. .. >>>>> [ WALL TIME: 281528.241771 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 12056353 .. >>>>> [ RES MEM : 53.121605 GB ] [ VIRT MEM : 58.096939 GB ] <<<<< .. .. >>>>> [ WALL TIME: 281528.268108 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 12056353 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.2505047423600 * PT2 Energy denominator -154.2005465063895 .. >>>>> [ RES MEM : 56.056824 GB ] [ VIRT MEM : 61.046181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 281540.983816 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 10648963 .. >>>>> [ RES MEM : 56.056824 GB ] [ VIRT MEM : 61.046181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 281541.006607 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 10648963 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 13926754 * Number of fragmented tasks 133007 * Number of threads for PT2 28 * Memory (Gb) 113.0398652367666 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3499946376 0.309E-02 0.6744314435 0.0168052120 17744.3991 4 -154.3501228140 0.216E-02 0.6801483529 0.0167173308 20107.8725 5 -154.3503940010 0.166E-02 0.6810636118 0.0167766601 21655.6186 6 -154.3504218508 0.134E-02 0.6825259171 0.0167437094 23353.2772 7 -154.3504986694 0.112E-02 0.6838675147 0.0167432144 25432.0950 8 -154.3498445733 0.115E-02 0.6788144425 0.0166410957 27925.9694 9 -154.3497937636 0.999E-03 0.6777111370 0.0166578530 29843.1036 10 -154.3500732903 0.935E-03 0.6779803346 0.0167353606 31273.6374 11 -154.3503300861 0.884E-03 0.6798531943 0.0167794411 32819.0211 12 -154.3505817165 0.845E-03 0.6815293661 0.0168168520 33333.1707 13 -154.3503684700 0.797E-03 0.6797597737 0.0167898048 33949.7466 14 -154.3502723351 0.743E-03 0.6789722601 0.0167725343 35562.2987 15 -154.3501872911 0.696E-03 0.6788742420 0.0167410273 37840.3741 17 -154.3501945199 0.612E-03 0.6771676344 0.0167769424 38289.1513 18 -154.3501139458 0.601E-03 0.6769936546 0.0167599897 40289.7531 19 -154.3500152988 0.577E-03 0.6767858361 0.0167330554 41700.4789 20 -154.3498553829 0.571E-03 0.6754817675 0.0167081311 42904.2214 21 -154.3496532114 0.580E-03 0.6738287075 0.0166812873 44765.9991 23 -154.3495680907 0.534E-03 0.6739684768 0.0166563262 45891.3533 24 -154.3494335035 0.527E-03 0.6729799357 0.0166341022 47250.9021 25 -154.3493533056 0.512E-03 0.6725058428 0.0166230538 49178.5229 26 -154.3493848380 0.493E-03 0.6728130895 0.0166308563 49411.6187 27 -154.3495347307 0.497E-03 0.6750440849 0.0166418892 51762.8639 29 -154.3496287811 0.468E-03 0.6759201265 0.0166496254 54665.1131 31 -154.3495013118 0.447E-03 0.6751711557 0.0166242225 55630.6325 32 -154.3496413807 0.455E-03 0.6766921793 0.0166408836 57160.7845 33 -154.3495634244 0.442E-03 0.6760314366 0.0166283134 58370.8405 34 -154.3495283470 0.430E-03 0.6758055946 0.0166218000 59345.2368 35 -154.3495116526 0.418E-03 0.6763025281 0.0166105397 60555.3634 36 -154.3495702852 0.410E-03 0.6769888905 0.0166151048 61829.6223 37 -154.3495805098 0.399E-03 0.6768525107 0.0166192301 62792.6216 38 -154.3496908952 0.404E-03 0.6773849094 0.0166412955 64328.2968 40 -154.3497117826 0.377E-03 0.6774890703 0.0166501557 64823.2229 41 -154.3496491474 0.373E-03 0.6770843816 0.0166394673 66072.3618 42 -154.3496734989 0.364E-03 0.6771667896 0.0166434886 67929.7190 43 -154.3496753382 0.356E-03 0.6771400623 0.0166409003 69107.7536 44 -154.3496630018 0.348E-03 0.6771944790 0.0166395212 71243.4813 47 -154.3496002400 0.338E-03 0.6765474261 0.0166311462 74015.3231 49 -154.3496041436 0.326E-03 0.6764696416 0.0166329125 74478.4549 50 -154.3496478403 0.322E-03 0.6766794876 0.0166405642 75381.0272 51 -154.3496693037 0.316E-03 0.6770863724 0.0166412908 77453.7096 52 -154.3496962096 0.314E-03 0.6773258772 0.0166450613 78554.4052 54 -154.3497231143 0.303E-03 0.6776253096 0.0166449782 79187.3112 55 -154.3496824797 0.301E-03 0.6774654212 0.0166366246 79696.5933 56 -154.3496744640 0.295E-03 0.6772276179 0.0166388118 80413.9910 58 -154.3496130907 0.304E-03 0.6769252410 0.0166239387 82488.7308 61 -154.3496658139 0.301E-03 0.6777479578 0.0166259078 83175.9765 62 -154.3497691329 0.314E-03 0.6788093948 0.0166383047 84037.1263 63 -154.3498241193 0.314E-03 0.6797448900 0.0166396628 85277.3210 64 -154.3498437266 0.309E-03 0.6798436447 0.0166415426 85383.4521 65 -154.3498696246 0.306E-03 0.6801978818 0.0166431378 86764.5408 67 -154.3498603681 0.296E-03 0.6799237236 0.0166449582 87858.3431 69 -154.3499272836 0.285E-03 0.6803347781 0.0166555603 88061.0636 70 -154.3499361504 0.281E-03 0.6802118098 0.0166595178 88618.1224 71 -154.3499148369 0.278E-03 0.6801898841 0.0166556239 89572.6557 72 -154.3499201641 0.274E-03 0.6804373115 0.0166517195 90251.8179 73 -154.3498955410 0.271E-03 0.6801476763 0.0166489900 90305.3391 74 -154.3499141129 0.268E-03 0.6800411679 0.0166571963 91561.6031 75 -154.3499005227 0.265E-03 0.6798897760 0.0166569682 91966.5528 76 -154.3499215844 0.262E-03 0.6799307719 0.0166622481 93214.7875 77 -154.3499106198 0.259E-03 0.6797726347 0.0166626396 94379.0906 78 -154.3499457685 0.258E-03 0.6800463934 0.0166674522 95547.9815 79 -154.3499241146 0.256E-03 0.6799213648 0.0166636045 95991.7932 80 -154.3499492851 0.254E-03 0.6800569221 0.0166675368 96846.1925 81 -154.3499222257 0.252E-03 0.6797232300 0.0166649211 96971.0264 82 -154.3499548901 0.251E-03 0.6799135293 0.0166701379 98545.9511 84 -154.3500767252 0.261E-03 0.6807102989 0.0166912294 ********** 85 -154.3500502980 0.259E-03 0.6804029441 0.0166895467 ********** 86 -154.3500422447 0.256E-03 0.6805022634 0.0166862634 ********** 87 -154.3500546058 0.254E-03 0.6804576001 0.0166898742 ********** 89 -154.3500307620 0.245E-03 0.6803390746 0.0166794217 ********** 91 -154.3500549395 0.244E-03 0.6803557603 0.0166852131 ********** 92 -154.3500356070 0.242E-03 0.6801572231 0.0166834287 ********** 93 -154.3500566528 0.240E-03 0.6803869937 0.0166844478 ********** 94 -154.3500930159 0.240E-03 0.6806126712 0.0166902739 ********** 95 -154.3500383012 0.244E-03 0.6802143160 0.0166816480 ********** 96 -154.3499975684 0.245E-03 0.6798015492 0.0166770267 ********** 97 -154.3500171990 0.243E-03 0.6800183271 0.0166789933 ********** 98 -154.3500167671 0.240E-03 0.6798951251 0.0166809612 ********** 100 -154.3500388903 0.238E-03 0.6798976216 0.0166865993 ********** 103 -154.3500270195 0.234E-03 0.6800851015 0.0166822445 ********** 104 -154.3500081278 0.232E-03 0.6799279758 0.0166794303 ********** 105 -154.3500130956 0.230E-03 0.6798923802 0.0166810065 ********** 109 -154.3500190862 0.223E-03 0.6799352404 0.0166820163 ********** 110 -154.3500109224 0.221E-03 0.6797733825 0.0166823416 ********** 111 -154.3500349300 0.220E-03 0.6799675814 0.0166856088 ********** 113 -154.3500035429 0.217E-03 0.6796501112 0.0166828589 ********** 114 -154.3500234862 0.216E-03 0.6797352535 0.0166871436 ********** 115 -154.3500149364 0.214E-03 0.6797086521 0.0166845074 ********** 118 -154.3499991109 0.213E-03 0.6798375919 0.0166787091 ********** 119 -154.3500105786 0.212E-03 0.6798461823 0.0166810810 ********** 120 -154.3500137462 0.210E-03 0.6799499637 0.0166807233 ********** 121 -154.3500016989 0.208E-03 0.6799769979 0.0166763676 ********** 122 -154.3499969047 0.207E-03 0.6799754717 0.0166751555 ********** 123 -154.3499971488 0.205E-03 0.6799261356 0.0166752332 ********** 124 -154.3500180551 0.204E-03 0.6800603465 0.0166789566 ********** 125 -154.3500237171 0.203E-03 0.6800794207 0.0166796342 ********** 126 -154.3500918617 0.213E-03 0.6805781851 0.0166900884 ********** 128 -154.3501354329 0.212E-03 0.6808128031 0.0166985998 ********** 131 -154.3501453236 0.202E-03 0.6807194519 0.0167030587 ********** 134 -154.3502020566 0.202E-03 0.6810871786 0.0167124859 ********** 137 -154.3502255910 0.199E-03 0.6812943494 0.0167153604 ********** 138 -154.3502135540 0.198E-03 0.6812142340 0.0167129020 ********** 141 -154.3502574055 0.197E-03 0.6814864327 0.0167197721 ********** ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 55.665016 GB ] [ VIRT MEM : 60.288933 GB ] <<<<< .. .. >>>>> [ WALL TIME: 416171.315642 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 1435831 .. >>>>> [ RES MEM : 55.665016 GB ] [ VIRT MEM : 60.288933 GB ] <<<<< .. .. >>>>> [ WALL TIME: 416171.319115 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 1435831 * Number of comb teeth 100 * pt2_n_tasks_max 144 * Number of tasks 2445917 * Number of fragmented tasks 64958 * Number of threads for PT2 28 * Memory (Gb) 112.5808253488317 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2936587963 0.195E-03 0.6467925819 0.0153319779 3944.4046 4 -154.2934550305 0.259E-03 0.6432506599 0.0153981629 5581.9228 7 -154.2952498274 0.121E-02 0.6533366846 0.0157151967 6161.1607 8 -154.2946067213 0.124E-02 0.6492045642 0.0155876339 6172.7153 9 -154.2950988183 0.120E-02 0.6536475712 0.0156597548 7220.1157 10 -154.2949613874 0.102E-02 0.6527055908 0.0156482444 8181.9562 12 -154.2950580649 0.838E-03 0.6512396335 0.0157178344 9402.9060 16 -154.2945849845 0.766E-03 0.6474328557 0.0156467184 9592.4879 17 -154.2945176479 0.722E-03 0.6462877610 0.0156441187 9841.2207 18 -154.2946156866 0.687E-03 0.6475674522 0.0156454984 10522.9299 19 -154.2944987312 0.660E-03 0.6460145686 0.0156425994 10946.5268 20 -154.2944770615 0.626E-03 0.6464277452 0.0156225449 10998.3465 21 -154.2945215872 0.597E-03 0.6470684709 0.0156238212 11412.1739 22 -154.2945323846 0.569E-03 0.6470709309 0.0156242957 11723.7256 23 -154.2944861748 0.559E-03 0.6462217963 0.0156297242 12767.7099 25 -154.2947770342 0.552E-03 0.6483369422 0.0156766103 12780.8140 26 -154.2947286394 0.533E-03 0.6475537439 0.0156736973 13105.0005 27 -154.2945429602 0.546E-03 0.6464621122 0.0156362316 13360.6814 28 -154.2944540857 0.533E-03 0.6456496437 0.0156233504 13784.1167 29 -154.2944317502 0.515E-03 0.6459963416 0.0156091916 14256.0307 30 -154.2944621627 0.498E-03 0.6463974493 0.0156083401 14739.6302 31 -154.2944556515 0.482E-03 0.6467970637 0.0155995318 15304.5478 32 -154.2944071320 0.469E-03 0.6463130889 0.0155910942 15442.9898 33 -154.2943459526 0.458E-03 0.6459164423 0.0155822110 15700.7631 34 -154.2942131901 0.451E-03 0.6448359457 0.0155590250 16029.5348 35 -154.2942546991 0.439E-03 0.6452821998 0.0155638211 17272.2561 37 -154.2941381565 0.426E-03 0.6446904281 0.0155493763 18419.0399 41 -154.2941165649 0.418E-03 0.6440851986 0.0155552979 18623.4743 42 -154.2941406185 0.396E-03 0.6445965262 0.0155479282 18895.5397 43 -154.2940888615 0.390E-03 0.6444297367 0.0155357939 19033.3669 44 -154.2940482685 0.384E-03 0.6442470592 0.0155262277 19200.9400 45 -154.2941009480 0.379E-03 0.6444534502 0.0155344829 19498.5288 46 -154.2940509244 0.374E-03 0.6443368403 0.0155225482 19762.4175 47 -154.2940025641 0.369E-03 0.6440328551 0.0155144014 20370.1758 48 -154.2941805028 0.403E-03 0.6453701629 0.0155384341 21173.1369 50 -154.2942959341 0.449E-03 0.6464735437 0.0155434992 21610.5391 51 -154.2943634651 0.445E-03 0.6469629430 0.0155539454 22710.5506 53 -154.2943776069 0.438E-03 0.6471600442 0.0155510206 23233.1211 58 -154.2943287972 0.405E-03 0.6464500207 0.0155508473 23385.7324 60 -154.2944379358 0.377E-03 0.6473480420 0.0155706192 23630.8799 61 -154.2943931290 0.374E-03 0.6469664738 0.0155647390 23919.0220 62 -154.2944291553 0.369E-03 0.6473865454 0.0155677501 25180.2781 68 -154.2943498038 0.344E-03 0.6469831821 0.0155517479 25442.0882 69 -154.2943892216 0.342E-03 0.6473816000 0.0155546467 26583.5452 74 -154.2942492594 0.313E-03 0.6468576204 0.0155212826 27316.2111 77 -154.2942841970 0.303E-03 0.6471943674 0.0155241249 28855.9026 83 -154.2941915955 0.291E-03 0.6464053465 0.0155134984 28924.1396 84 -154.2942116623 0.289E-03 0.6465478921 0.0155161635 29197.2543 85 -154.2942091522 0.279E-03 0.6462988766 0.0155209440 29589.2037 86 -154.2942205143 0.276E-03 0.6463070521 0.0155237340 30294.3616 89 -154.2942252857 0.267E-03 0.6462704135 0.0155260023 31105.1049 91 -154.2942476709 0.266E-03 0.6464238741 0.0155289500 31642.6640 95 -154.2941905890 0.262E-03 0.6458501109 0.0155220684 31811.9148 96 -154.2941614255 0.261E-03 0.6454954248 0.0155201895 32174.0900 97 -154.2941687023 0.259E-03 0.6455766353 0.0155200572 32480.6674 100 -154.2941920648 0.252E-03 0.6456771416 0.0155243962 32652.3596 101 -154.2941716436 0.251E-03 0.6455310720 0.0155216702 32796.2244 102 -154.2942261048 0.254E-03 0.6460823760 0.0155272534 32862.3040 103 -154.2941455980 0.241E-03 0.6456172951 0.0155114245 33436.3250 105 -154.2942356898 0.246E-03 0.6465152433 0.0155227848 33939.0362 107 -154.2942438607 0.247E-03 0.6467666434 0.0155215516 34016.3506 108 -154.2942252267 0.245E-03 0.6465207524 0.0155205485 34262.9325 109 -154.2942472363 0.244E-03 0.6467199975 0.0155221930 34354.0657 110 -154.2942346186 0.242E-03 0.6465434862 0.0155215119 35678.8005 114 -154.2942039708 0.237E-03 0.6459467306 0.0155242098 36910.3857 120 -154.2941842837 0.227E-03 0.6459887250 0.0155168906 38094.4927 124 -154.2941579945 0.218E-03 0.6458202421 0.0155138818 38679.1040 127 -154.2941396468 0.215E-03 0.6456300632 0.0155112922 40176.7944 132 -154.2941570317 0.215E-03 0.6461889649 0.0155054732 40287.4112 136 -154.2941720113 0.211E-03 0.6463269618 0.0155083343 40402.6768 137 -154.2941532310 0.211E-03 0.6461691130 0.0155054794 40573.5155 138 -154.2941373315 0.210E-03 0.6460239025 0.0155036029 40813.1541 139 -154.2941609635 0.210E-03 0.6461952322 0.0155067736 41112.5272 140 -154.2941762485 0.205E-03 0.6463587847 0.0155076353 41116.6640 141 -154.2941928164 0.204E-03 0.6465045427 0.0155095910 41343.3808 142 -154.2941891607 0.203E-03 0.6464498597 0.0155092764 41700.6547 143 -154.2941814895 0.202E-03 0.6464888223 0.0155067716 42022.2103 144 -154.2941809663 0.200E-03 0.6464902311 0.0155064908 42107.1009 145 -154.2941908077 0.199E-03 0.6466777019 0.0155057872 42273.4607 146 -154.2941859116 0.198E-03 0.6466712392 0.0155056557 42443.9413 147 -154.2941636391 0.198E-03 0.6465271527 0.0155015793 42961.4635 149 -154.2941346074 0.197E-03 0.6461552355 0.0154998902 43296.9695 151 -154.2941219552 0.194E-03 0.6459272505 0.0155001144 43487.8135 152 -154.2940950797 0.195E-03 0.6457774669 0.0154951118 43876.7704 153 -154.2940946827 0.194E-03 0.6458102790 0.0154950747 44202.2741 154 -154.2940525911 0.197E-03 0.6454406706 0.0154901445 44228.9532 155 -154.2940306711 0.197E-03 0.6452822794 0.0154862966 44768.4989 156 -154.2940348654 0.196E-03 0.6453522889 0.0154859918 45417.4976 160 -154.2940698168 0.194E-03 0.6457873554 0.0154886461 45753.2895 161 -154.2940565646 0.194E-03 0.6456765099 0.0154866709 45776.5430 162 -154.2940505419 0.195E-03 0.6456225946 0.0154855548 45824.6796 163 -154.2940646006 0.195E-03 0.6457167388 0.0154873828 46895.4129 168 -154.2940351390 0.191E-03 0.6454447218 0.0154847458 48081.1747 170 -154.2940555859 0.191E-03 0.6455361038 0.0154898740 48436.9822 174 -154.2940766170 0.188E-03 0.6456439647 0.0154944115 48525.1016 175 -154.2941011482 0.189E-03 0.6458714187 0.0154977266 48682.9812 176 -154.2940975765 0.188E-03 0.6458641266 0.0154966065 48796.7675 177 -154.2941346848 0.190E-03 0.6462404632 0.0155002500 49331.8838 180 -154.2940916421 0.186E-03 0.6458645920 0.0154946443 49401.3836 181 -154.2940802548 0.186E-03 0.6457680948 0.0154937009 49701.5140 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.518830 0.6584015 # Total weight 3.282248 0.6584015 .. >>>>> [ RES MEM : 52.413883 GB ] [ VIRT MEM : 57.081524 GB ] <<<<< .. .. >>>>> [ WALL TIME: 465886.275732 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 12056353 .. >>>>> [ RES MEM : 52.414135 GB ] [ VIRT MEM : 57.081524 GB ] <<<<< .. .. >>>>> [ WALL TIME: 465886.301803 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 12056353 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 1.506425 0.6638232 # Total weight 3.255441 0.6638232 Summary at N_det = 12253458 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.25050474 -154.20054651 # Excit. (au) 0.00000000 0.04995824 # Excit. (eV) 0.00000000 1.35943337 # PT2 -0.09975266 0.00019726 -0.09353375 0.00018552 # rPT2 -0.09811225 0.00019401 -0.09210668 0.00018269 # # E+PT2 -154.35025741 0.00019726 -154.29408025 0.00018552 # E+rPT2 -154.34861699 0.00019401 -154.29265318 0.00018269 # Excit. (au) 0.00000000 0.00027897 0.05617715 0.00027079 # Excit. (eV) 0.00000000 0.00759104 1.52865873 0.00736860 # ============ ============================= ============================= N_det = 12253458 N_states = 2 N_sop = 837977 * State 1 < S^2 > = -2.319162051804901E-012 E = -154.250504742360 Variance = 0.681486432689822 PT norm = 0.129304957857271 PT2 = -9.975266309852361E-002 rPT2 = -9.811224865814382E-002 E+PT2 = -154.350257405458 +/- 1.972584601603994E-004 E+rPT2 = -154.348616991018 +/- 1.940145805838251E-004 * State 2 < S^2 > = 1.288270091165461E-014 E = -154.200546506390 Variance = 0.645768094818410 PT norm = 0.124473695512594 PT2 = -9.353374844459916E-002 rPT2 = -9.210667517095002E-002 E+PT2 = -154.294080254834 +/- 1.855175592040240E-004 E+rPT2 = -154.292653181560 +/- 1.826870605344502E-004 ----- Variational Energy difference (au | eV) Delta E = 4.995823597045046E-002 1.35943337449199 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.617715062437489E-002 1.52865872781837 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.596380945763713E-002 1.52285341671035 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -556.832972551085 Vee = 149.103424421446 Vecp = 0.000000000000000E+000 T = 154.029223780234 State 2 --------- Vnn = 99.4498196070447 Ven = -556.721614525422 Vee = 149.077117509158 Vecp = 0.000000000000000E+000 T = 153.994130902830 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1086 -154.39510760 -0.1300 -154.38870135 -0.1702 -154.37542086 -0.2359 -154.36879027 -0.3006 -154.36674835 -0.3605 -154.36559179 -0.4113 -154.36549764 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0997 -154.32437708 0.07073052 1.92467625 -0.1228 -154.31315872 0.07554263 2.05562043 -0.1592 -154.30945008 0.06597077 1.79515688 -0.2141 -154.30851301 0.06027726 1.64022832 -0.2841 -154.30889035 0.05785799 1.57439683 -0.3545 -154.30921856 0.05637322 1.53399415 -0.4190 -154.30970977 0.05578788 1.51806602 =========== =================== =================== =================== Wall time: 129:27:57