Date: 15/02/2021 08:54:17 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : CBD_D2h Task server running : tcp://172.28.1.32:41279 * mo_num 276 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000946 s ] [ CPU TIME: 1.844401 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.002716 s ] [ CPU TIME: 1.950824 s ] <<<<< .. * N_int 5 MO map initialized: 730632651 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.024765 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.049638 s ] [ CPU TIME: 4.807841 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024765 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.061498 s ] [ CPU TIME: 5.541810 s ] <<<<< .. AO map initialized : 1318950480 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.034485 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.095528 s ] [ CPU TIME: 7.670225 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.034542 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.099496 s ] [ CPU TIME: 7.921855 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.034573 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.106584 s ] [ CPU TIME: 8.280763 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.034691 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.121418 s ] [ CPU TIME: 9.154930 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.034958 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.125715 s ] [ CPU TIME: 9.433889 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.034958 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.126781 s ] [ CPU TIME: 9.506624 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.036446 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.303855 s ] [ CPU TIME: 19.525486 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.036652 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.307069 s ] [ CPU TIME: 19.742897 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.036674 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.328616 s ] [ CPU TIME: 21.194066 s ] <<<<< .. .. >>>>> [ RES MEM : 0.036678 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.331341 s ] [ CPU TIME: 21.378117 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 -0.782486 -0.672080 0.000000 C 6.000000 0.782486 -0.672080 0.000000 C 6.000000 -0.782486 0.672080 0.000000 C 6.000000 0.782486 0.672080 0.000000 H 1.000000 -1.542278 -1.434041 0.000000 H 1.000000 1.542278 -1.434041 0.000000 H 1.000000 -1.542278 1.434041 0.000000 H 1.000000 1.542278 1.434041 0.000000 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 7839.16673469543 MB Number of AO integrals : 649659961 cpu time : 8027.29471400000 s wall time : 127.773400068283 s ( x 62.8244588444086 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 6.645542 GB ] [ VIRT MEM : 13.289650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.078901 s ] [ CPU TIME: 8039.540341 s ] <<<<< .. Buffers : 527.9827 MB / core 27.81250 % in 151.531738996506 s 13816.4738502502 MB 33.75000 % in 244.846704006195 s 13916.4764251709 MB 50.62500 % in 339.761827945709 s 13916.4764060974 MB 73.12500 % in 434.928695917130 s 13916.4764633179 MB 98.12500 % in 500.022721052170 s 13916.4764442444 MB Molecular integrals provided: Size of MO map 13916.4764442444 MB Number of MO integrals: 730632647 cpu time : 33591.2639270000 s wall time : 506.733779907227 s ( x 66.2897664591256 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 23.985622 GB ] [ VIRT MEM : 30.776165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 634.661302 s ] [ CPU TIME: 41629.813911 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 23.985622 GB ] [ VIRT MEM : 30.776165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 634.662794 s ] [ CPU TIME: 41629.911115 s ] <<<<< .. * Number of determinants 5241 * Dimension of the psi arrays 100000 Read psi_coef 5241 2 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 23.985664 GB ] [ VIRT MEM : 30.776165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 634.715393 s ] [ CPU TIME: 41632.812184 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 23.985664 GB ] [ VIRT MEM : 30.776165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 634.716055 s ] [ CPU TIME: 41632.858850 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 23.994663 GB ] [ VIRT MEM : 30.785191 GB ] <<<<< .. .. >>>>> [ WALL TIME: 634.977338 s ] [ CPU TIME: 41647.789416 s ] <<<<< .. .. >>>>> [ RES MEM : 23.994804 GB ] [ VIRT MEM : 30.785339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 635.063396 s ] [ CPU TIME: 41653.283685 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 23.994804 GB ] [ VIRT MEM : 30.785339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 635.064078 s ] [ CPU TIME: 41653.331630 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 23.995052 GB ] [ VIRT MEM : 30.792797 GB ] <<<<< .. .. >>>>> [ WALL TIME: 635.065976 s ] [ CPU TIME: 41653.463559 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 24.043777 GB ] [ VIRT MEM : 30.851448 GB ] <<<<< .. .. >>>>> [ WALL TIME: 635.072389 s ] [ CPU TIME: 41653.868160 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 24.043777 GB ] [ VIRT MEM : 30.851448 GB ] <<<<< .. .. >>>>> [ WALL TIME: 635.073070 s ] [ CPU TIME: 41653.916108 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 24.043777 GB ] [ VIRT MEM : 30.851448 GB ] <<<<< .. .. >>>>> [ WALL TIME: 635.074749 s ] [ CPU TIME: 41654.031871 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 24.043777 GB ] [ VIRT MEM : 30.851448 GB ] <<<<< .. .. >>>>> [ WALL TIME: 635.075395 s ] [ CPU TIME: 41654.076717 s ] <<<<< .. * Number of unique alpha determinants 2621 * Number of unique beta determinants 2621 .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 24.045265 GB ] [ VIRT MEM : 30.873844 GB ] <<<<< .. .. >>>>> [ WALL TIME: 635.097342 s ] [ CPU TIME: 41655.589835 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 24.045265 GB ] [ VIRT MEM : 30.873844 GB ] <<<<< .. .. >>>>> [ WALL TIME: 635.098724 s ] [ CPU TIME: 41655.686947 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 24.048058 GB ] [ VIRT MEM : 30.940063 GB ] <<<<< .. .. >>>>> [ WALL TIME: 635.153196 s ] [ CPU TIME: 41657.772560 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 24.048058 GB ] [ VIRT MEM : 30.940063 GB ] <<<<< .. .. >>>>> [ WALL TIME: 635.153814 s ] [ CPU TIME: 41657.815909 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 24.050808 GB ] [ VIRT MEM : 30.940063 GB ] <<<<< .. .. >>>>> [ WALL TIME: 635.166337 s ] [ CPU TIME: 41658.686664 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 24.050808 GB ] [ VIRT MEM : 30.940063 GB ] <<<<< .. .. >>>>> [ WALL TIME: 635.174053 s ] [ CPU TIME: 41659.218319 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 26.236092 GB ] [ VIRT MEM : 33.126980 GB ] <<<<< .. .. >>>>> [ WALL TIME: 670.709090 s ] [ CPU TIME: 44190.545028 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 26.236092 GB ] [ VIRT MEM : 33.126980 GB ] <<<<< .. .. >>>>> [ WALL TIME: 670.709823 s ] [ CPU TIME: 44190.597918 s ] <<<<< .. .. >>>>> [ RES MEM : 26.236092 GB ] [ VIRT MEM : 33.126980 GB ] <<<<< .. .. >>>>> [ WALL TIME: 670.710481 s ] [ CPU TIME: 44190.644959 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 26.236092 GB ] [ VIRT MEM : 33.126980 GB ] <<<<< .. .. >>>>> [ WALL TIME: 670.725880 s ] [ CPU TIME: 44191.735788 s ] <<<<< .. .. >>>>> [ RES MEM : 26.236092 GB ] [ VIRT MEM : 33.126980 GB ] <<<<< .. .. >>>>> [ WALL TIME: 670.726166 s ] [ CPU TIME: 44191.756434 s ] <<<<< .. * Nuclear repulsion energy 98.83857163661575 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 26.236092 GB ] [ VIRT MEM : 33.126980 GB ] <<<<< .. .. >>>>> [ WALL TIME: 670.726799 s ] [ CPU TIME: 44191.801828 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 26.246464 GB ] [ VIRT MEM : 33.134438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 670.738602 s ] [ CPU TIME: 44192.646683 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 26.246464 GB ] [ VIRT MEM : 33.134438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 670.739217 s ] [ CPU TIME: 44192.690860 s ] <<<<< .. * Target maximum memory (GB) 170 * Number of occupation patterns 2621 .. >>>>> [ RES MEM : 26.246693 GB ] [ VIRT MEM : 33.134438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 670.740944 s ] [ CPU TIME: 44192.814576 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 26.246693 GB ] [ VIRT MEM : 33.134438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 670.749323 s ] [ CPU TIME: 44193.408240 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 26.246693 GB ] [ VIRT MEM : 33.134438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 670.751313 s ] [ CPU TIME: 44193.549409 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 26.246693 GB ] [ VIRT MEM : 33.134441 GB ] <<<<< .. .. >>>>> [ WALL TIME: 670.752124 s ] [ CPU TIME: 44193.607218 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 26.246693 GB ] [ VIRT MEM : 33.134441 GB ] <<<<< .. .. >>>>> [ WALL TIME: 670.753147 s ] [ CPU TIME: 44193.680199 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 26.246693 GB ] [ VIRT MEM : 33.134441 GB ] <<<<< .. .. >>>>> [ WALL TIME: 670.753755 s ] [ CPU TIME: 44193.724336 s ] <<<<< .. .. >>>>> [ RES MEM : 26.246693 GB ] [ VIRT MEM : 33.134441 GB ] <<<<< .. .. >>>>> [ WALL TIME: 670.754040 s ] [ CPU TIME: 44193.744955 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 -153.6972642670 0.000000 0.144E-10 -153.6815034912 2.000000 0.931E-10 2 -153.6972642670 0.000000 0.713E-11 -153.6815034913 2.000000 0.314E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 26.252151 GB ] [ VIRT MEM : 33.143646 GB ] <<<<< .. .. >>>>> [ WALL TIME: 671.679805 s ] [ CPU TIME: 44260.225481 s ] <<<<< .. .. >>>>> [ RES MEM : 26.251835 GB ] [ VIRT MEM : 33.141293 GB ] <<<<< .. .. >>>>> [ WALL TIME: 671.680993 s ] [ CPU TIME: 44260.310510 s ] <<<<< .. * Energy of state 1 -153.6972642670184 * S^2 of state 1 0.1031183335685697E-11 * Energy of state 2 -153.6815034913420 * S^2 of state 2 2.000000012585772 * Saved determinants 5241 -------------------------------------------------------------------------------- .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 26.251873 GB ] [ VIRT MEM : 33.140137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 672.051495 s ] [ CPU TIME: 44278.443172 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 1.000000 # Total weight 1.000000 2.115486 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 26.251873 GB ] [ VIRT MEM : 33.140137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 672.052354 s ] [ CPU TIME: 44278.504223 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 26.251873 GB ] [ VIRT MEM : 33.140160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 672.056100 s ] [ CPU TIME: 44278.768909 s ] <<<<< .. .. >>>>> [ RES MEM : 26.251873 GB ] [ VIRT MEM : 33.140160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 672.056493 s ] [ CPU TIME: 44278.797589 s ] <<<<< .. * Number of generators 1530 .. >>>>> [ RES MEM : 26.251873 GB ] [ VIRT MEM : 33.140160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 672.056778 s ] [ CPU TIME: 44278.818186 s ] <<<<< .. * Number of selectors 1530 * Number of comb teeth 2 * Number of core MOs 4 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.6972642670184 * PT2 Energy denominator -153.6815034913420 .. >>>>> [ RES MEM : 26.263195 GB ] [ VIRT MEM : 33.161789 GB ] <<<<< .. .. >>>>> [ WALL TIME: 672.084834 s ] [ CPU TIME: 44280.804415 s ] <<<<< .. * Number of generators 753 .. >>>>> [ RES MEM : 26.263195 GB ] [ VIRT MEM : 33.161789 GB ] <<<<< .. .. >>>>> [ WALL TIME: 672.085137 s ] [ CPU TIME: 44280.825642 s ] <<<<< .. * Number of selectors 753 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 753 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2079388138279319 ========== ================= =========== =============== =============== ================= 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 : 26.328686 GB ] [ VIRT MEM : 33.240940 GB ] <<<<< .. .. >>>>> [ WALL TIME: 672.140524 s ] [ CPU TIME: 44284.172350 s ] <<<<< .. 3 -154.3911968245 0.230 2.1819446158 0.3434124582 718.9722 752 -154.5896190840 0.00 2.4414757049 0.4856764779 718.9886 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 26.554287 GB ] [ VIRT MEM : 33.427200 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1391.119135 s ] [ CPU TIME: 95893.382786 s ] <<<<< .. * Number of generators 783 .. >>>>> [ RES MEM : 26.554287 GB ] [ VIRT MEM : 33.427200 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1391.119424 s ] [ CPU TIME: 95893.404891 s ] <<<<< .. * Number of selectors 783 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 783 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2079402968659997 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3034092349 0.230 2.0292214382 0.2553845867 103.8478 302 -154.4874457255 0.392E-02 2.3850009729 0.3505689806 105.1298 311 -154.4881138773 0.382E-02 2.3856045881 0.3511634547 106.6999 312 -154.4882402050 0.381E-02 2.3857344236 0.3512856807 107.7279 313 -154.4882028434 0.380E-02 2.3856693014 0.3512328132 109.1400 321 -154.4890240898 0.372E-02 2.3864879605 0.3520115091 110.4290 329 -154.4890305929 0.363E-02 2.3863433706 0.3519231592 111.7678 330 -154.4891472521 0.362E-02 2.3864638854 0.3520364162 114.2093 355 -154.4893705627 0.344E-02 2.3870747466 0.3521522258 117.7408 376 -154.4890222927 0.335E-02 2.3870317703 0.3518504636 119.3656 382 -154.4887659592 0.333E-02 2.3870050364 0.3515705121 120.7048 384 -154.4888350795 0.331E-02 2.3870504905 0.3516249265 121.7072 389 -154.4889392410 0.327E-02 2.3870839805 0.3516883861 123.7363 405 -154.4890910374 0.319E-02 2.3877175361 0.3518059660 125.1344 407 -154.4892799175 0.318E-02 2.3879062128 0.3519902018 127.4608 425 -154.4894827256 0.308E-02 2.3881351244 0.3521270963 129.2483 438 -154.4899135417 0.300E-02 2.3884299721 0.3524829467 130.7048 443 -154.4898777503 0.297E-02 2.3883066496 0.3524058269 131.7776 455 -154.4900863868 0.289E-02 2.3883689458 0.3525394249 134.5188 456 -154.4897421423 0.291E-02 2.3882228965 0.3522321384 135.6880 479 -154.4902792864 0.278E-02 2.3885200435 0.3526450746 136.9801 486 -154.4903487344 0.276E-02 2.3888080587 0.3527151637 138.0985 493 -154.4904629884 0.273E-02 2.3888447485 0.3527919191 139.5352 508 -154.4905084492 0.267E-02 2.3889850596 0.3527874408 141.3665 515 -154.4908136404 0.264E-02 2.3892537455 0.3530718176 142.7685 517 -154.4904810091 0.265E-02 2.3890769838 0.3527642959 143.7819 545 -154.4899306111 0.260E-02 2.3893043226 0.3522386757 147.0339 555 -154.4903324647 0.256E-02 2.3896391030 0.3526114928 149.0772 565 -154.4906298596 0.252E-02 2.3898544893 0.3528745468 150.7648 587 -154.4901819857 0.248E-02 2.3897164510 0.3524214083 152.4457 593 -154.4903019359 0.245E-02 2.3897773188 0.3525185078 153.9638 608 -154.4905495277 0.240E-02 2.3898742637 0.3527080036 156.1626 641 -154.4909420913 0.229E-02 2.3899388618 0.3529745131 159.2968 651 -154.4906855282 0.226E-02 2.3897453048 0.3526878294 160.7002 664 -154.4911765031 0.223E-02 2.3901828005 0.3531580889 162.4293 692 -154.4910806510 0.217E-02 2.3901663639 0.3530182783 163.6546 707 -154.4912770515 0.213E-02 2.3902414797 0.3531706360 164.8007 720 -154.4914359251 0.209E-02 2.3902984221 0.3532924926 166.3417 722 -154.4913946788 0.209E-02 2.3902293162 0.3532410956 167.4793 737 -154.4912816066 0.207E-02 2.3903211628 0.3531369242 168.8238 755 -154.4914155737 0.204E-02 2.3904729249 0.3532589096 170.0414 760 -154.4911960989 0.204E-02 2.3903302574 0.3530479026 171.1533 782 -154.4915250362 0.00 2.3910420418 0.3530171278 172.0119 ========== ================= =========== =============== =============== ================= n_d = 7411 Using pt2-matching weight in selection # PT2 weight 1.000000 1.000000 # Total weight 1.000000 2.115486 .. >>>>> [ RES MEM : 26.563004 GB ] [ VIRT MEM : 33.435375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1563.174054 s ] [ CPU TIME: 108223.422530 s ] <<<<< .. * Number of generators 1530 .. >>>>> [ RES MEM : 26.563004 GB ] [ VIRT MEM : 33.435375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1563.174305 s ] [ CPU TIME: 108223.441012 s ] <<<<< .. * Number of selectors 1530 * Number of comb teeth 2 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.006561 0.9934818 # Total weight 1.006561 2.101697 * Correlation ratio 0.5778476083714709E-03 Summary at N_det = 5241 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.69726427 -153.68150349 # Excit. (au) 0.00000000 0.01576078 # Excit. (eV) 0.00000000 0.42887272 # PT2 -0.89235482 0.00000000 -0.81002154 0.00000000 # rPT2 -0.60063872 0.00000000 -0.59867797 0.00000000 # # E+PT2 -154.58961908 0.00000000 -154.49152504 0.00000000 # E+rPT2 -154.29790299 0.00000000 -154.28018146 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.09809405 0.00000000 # Excit. (eV) 0.00000000 0.00000000 2.66927604 0.00000000 # ============ ============================= ============================= N_det = 5241 N_states = 2 N_sop = 2621 * State 1 < S^2 > = 1.031183335685697E-012 E = -153.697264267018 Variance = 2.44147570490587 PT norm = 0.696904927468987 PT2 = -0.892354816985198 rPT2 = -0.600638719291152 E+PT2 = -154.589619084004 +/- 0.000000000000000E+000 E+rPT2 = -154.297902986310 +/- 0.000000000000000E+000 * State 2 < S^2 > = 2.00000001258577 E = -153.681503491342 Variance = 2.39104204176588 PT norm = 0.594152444891765 PT2 = -0.810021544808152 rPT2 = -0.598677968062893 E+PT2 = -154.491525036150 +/- 0.000000000000000E+000 E+rPT2 = -154.280181459405 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 1.576077567642642E-002 0.428872718305919 ----- Variational + perturbative Energy difference (au | eV) Delta E = 9.809404785347275E-002 2.66927604429229 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 1.772152690466555E-002 0.482227497692466 .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 26.563004 GB ] [ VIRT MEM : 33.435375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1563.191642 s ] [ CPU TIME: 108224.662116 s ] <<<<< .. Energy components ================= Vnn : Nucleus-Nucleus potential energy Ven : Electron-Nucleus potential energy Vee : Electron-Electron potential energy Vecp : Potential energy of the pseudo-potentials T : Electronic kinetic energy State 1 --------- Vnn = 98.8385716366158 Ven = -555.091128171567 Vee = 149.217079228941 Vecp = 0.000000000000000E+000 T = 153.338213038992 State 2 --------- Vnn = 98.8385716366158 Ven = -555.609107046024 Vee = 149.361318583629 Vecp = 0.000000000000000E+000 T = 153.727713334436 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 26.649220 GB ] [ VIRT MEM : 33.519810 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1563.291726 s ] [ CPU TIME: 108231.606967 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 26.649220 GB ] [ VIRT MEM : 33.519810 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1563.307870 s ] [ CPU TIME: 108232.725137 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 26.649220 GB ] [ VIRT MEM : 33.519810 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1563.338365 s ] [ CPU TIME: 108234.865773 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 26.649220 GB ] [ VIRT MEM : 33.519810 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1563.391167 s ] [ CPU TIME: 108238.548272 s ] <<<<< .. * Number of unique alpha determinants 4016 * Number of unique beta determinants 4016 .. >>>>> [ RES MEM : 26.575661 GB ] [ VIRT MEM : 33.442074 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1564.011496 s ] [ CPU TIME: 108282.480089 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 12666 * Number of threads for diagonalization 72 * Memory(Gb) 0.3525081649422646E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.6972903157 0.000020 0.329E+00 -153.6815066450 1.999999 0.195E+00 2 -153.9607919474 0.000352 0.142E-01 -153.9163532338 2.000027 0.140E-01 3 -153.9761765049 0.000060 0.530E-03 -153.9290315413 2.000002 0.625E-03 4 -153.9770581046 0.000006 0.546E-04 -153.9300359083 2.000000 0.740E-04 5 -153.9771550102 0.000001 0.146E-04 -153.9301629857 2.000000 0.138E-04 6 -153.9771851063 0.000000 0.666E-05 -153.9301924960 2.000000 0.547E-05 7 -153.9772002292 0.000000 0.198E-05 -153.9302018247 2.000000 0.199E-05 8 -153.9772049164 0.000000 0.949E-06 -153.9302053583 2.000000 0.648E-06 9 -153.9772070674 0.000000 0.332E-06 -153.9302066349 2.000000 0.168E-06 10 -153.9772077646 0.000000 0.116E-06 -153.9302069864 2.000000 0.729E-07 11 -153.9772079895 0.000000 0.331E-07 -153.9302071519 2.000000 0.259E-07 12 -153.9772080597 0.000000 0.115E-07 -153.9302072140 2.000000 0.930E-08 13 -153.9772080859 0.000000 0.320E-08 -153.9302072304 2.000000 0.223E-08 14 -153.9772080923 0.000000 0.911E-09 -153.9302072352 2.000000 0.563E-09 1 -153.9772080923 0.000000 0.911E-09 -153.9302072352 2.000000 0.563E-09 2 -153.9772080937 0.000000 0.279E-09 -153.9302072362 2.000000 0.225E-09 3 -153.9772080945 0.000000 0.117E-09 -153.9302072368 2.000000 0.108E-09 4 -153.9772080948 0.000000 0.347E-10 -153.9302072370 2.000000 0.320E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 26.592251 GB ] [ VIRT MEM : 33.457848 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1573.029776 s ] [ CPU TIME: 108928.795748 s ] <<<<< .. .. >>>>> [ RES MEM : 26.583908 GB ] [ VIRT MEM : 33.449333 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1573.031465 s ] [ CPU TIME: 108928.917702 s ] <<<<< .. * Energy of state 1 -153.9772080947751 * S^2 of state 1 0.1237885425927611E-10 * Energy of state 2 -153.9302072370355 * S^2 of state 2 1.999999964503732 * Saved determinants 12666 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.006561 0.9934818 # Total weight 1.006561 1.976338 .. >>>>> [ RES MEM : 26.582638 GB ] [ VIRT MEM : 33.446621 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1573.748304 s ] [ CPU TIME: 108961.852839 s ] <<<<< .. * Number of generators 8885 .. >>>>> [ RES MEM : 26.582638 GB ] [ VIRT MEM : 33.446621 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1573.748609 s ] [ CPU TIME: 108961.875562 s ] <<<<< .. * Number of selectors 8885 * Number of comb teeth 85 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.9772080947751 * PT2 Energy denominator -153.9302072370355 .. >>>>> [ RES MEM : 26.590477 GB ] [ VIRT MEM : 33.454784 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1573.765479 s ] [ CPU TIME: 108963.085200 s ] <<<<< .. * Number of generators 2729 .. >>>>> [ RES MEM : 26.590477 GB ] [ VIRT MEM : 33.454784 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1573.765760 s ] [ CPU TIME: 108963.106211 s ] <<<<< .. * Number of selectors 2729 * Number of comb teeth 66 * pt2_n_tasks_max 1 * Number of tasks 2729 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3867364668473601 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.4150478084 0.131E-03 1.7746139876 0.1241090872 895.5808 1161 -154.4158343336 0.00 1.7785827705 0.1242803457 895.6143 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 26.701321 GB ] [ VIRT MEM : 33.477596 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2469.450312 s ] [ CPU TIME: 173206.155239 s ] <<<<< .. * Number of generators 6161 .. >>>>> [ RES MEM : 26.701321 GB ] [ VIRT MEM : 33.477596 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2469.450613 s ] [ CPU TIME: 173206.176915 s ] <<<<< .. * Number of selectors 6161 * Number of comb teeth 76 * pt2_n_tasks_max 1 * Number of tasks 6161 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3869064244255424 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3577454336 0.306E-03 1.7522153406 0.1198977300 259.2817 13 -154.3578366731 0.128E-03 1.7519908585 0.1199340321 288.0410 ========== ================= =========== =============== =============== ================= n_d = 17912 Using pt2-matching weight in selection # PT2 weight 1.006561 0.9934818 # Total weight 1.006561 1.976338 .. >>>>> [ RES MEM : 26.887207 GB ] [ VIRT MEM : 33.664532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2757.720304 s ] [ CPU TIME: 193873.595020 s ] <<<<< .. * Number of generators 8885 .. >>>>> [ RES MEM : 26.887207 GB ] [ VIRT MEM : 33.664532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2757.720605 s ] [ CPU TIME: 193873.617141 s ] <<<<< .. * Number of selectors 8885 * Number of comb teeth 85 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.050684 0.9517614 # Total weight 1.050684 1.893343 * Correlation ratio 0.4180762015480358 Summary at N_det = 12666 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.97720809 -153.93020724 # Excit. (au) 0.00000000 0.04700086 # Excit. (eV) 0.00000000 1.27895898 # PT2 -0.43862624 0.00000000 -0.42765716 0.00009556 # rPT2 -0.39013956 0.00000000 -0.38185960 0.00008533 # # E+PT2 -154.41583433 0.00000000 -154.35786440 0.00009556 # E+rPT2 -154.36734765 0.00000000 -154.31206683 0.00008533 # Excit. (au) 0.00000000 0.00000000 0.05796994 0.00009556 # Excit. (eV) 0.00000000 0.00000000 1.57744295 0.00260045 # ============ ============================= ============================= N_det = 12666 N_states = 2 N_sop = 3676 * State 1 < S^2 > = 1.237885425927611E-011 E = -153.977208094775 Variance = 1.77858277053074 PT norm = 0.352534176576939 PT2 = -0.438626238840222 rPT2 = -0.390139559528425 E+PT2 = -154.415834333615 +/- 0.000000000000000E+000 E+rPT2 = -154.367347654304 +/- 0.000000000000000E+000 * State 2 < S^2 > = 1.99999996450373 E = -153.930207237035 Variance = 1.75228786853819 PT norm = 0.346313425962402 PT2 = -0.427657159564485 rPT2 = -0.381859596747526 E+PT2 = -154.357864396600 +/- 9.556478509845595E-005 E+rPT2 = -154.312066833783 +/- 8.533080642943804E-005 ----- Variational Energy difference (au | eV) Delta E = 4.700085773964702E-002 1.27895898243523 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.796993701538367E-002 1.57744294939725 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.528082052055083E-002 1.50426833384167 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.092882473468 Vee = 149.322371871261 Vecp = 0.000000000000000E+000 T = 153.954730870816 State 2 --------- Vnn = 98.8385716366158 Ven = -555.667348064972 Vee = 148.962430042058 Vecp = 0.000000000000000E+000 T = 153.936139149264 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6006 -154.49605654 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.5987 -154.36822322 0.12783332 3.47852316 =========== =================== =================== =================== * Number of unique alpha determinants 6952 * Number of unique beta determinants 6952 .. >>>>> [ RES MEM : 26.973042 GB ] [ VIRT MEM : 33.742634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2758.825590 s ] [ CPU TIME: 193944.911853 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 30595 * Number of threads for diagonalization 72 * Memory(Gb) 0.7242669537663460E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.9772110911 0.000002 0.442E-01 -153.9302276406 2.000002 0.422E-01 2 -154.0853032403 0.000011 0.338E-02 -154.0356648942 2.000003 0.341E-02 3 -154.0877866479 0.000003 0.296E-03 -154.0383382122 2.000001 0.263E-03 4 -154.0880901033 0.000001 0.117E-04 -154.0386662478 2.000000 0.124E-04 5 -154.0881106159 0.000000 0.119E-05 -154.0386892430 2.000000 0.109E-05 6 -154.0881129767 0.000000 0.292E-06 -154.0386912699 2.000000 0.310E-06 7 -154.0881136525 0.000000 0.114E-06 -154.0386918591 2.000000 0.725E-07 8 -154.0881139416 0.000000 0.273E-07 -154.0386920739 2.000000 0.259E-07 9 -154.0881140037 0.000000 0.868E-08 -154.0386921348 2.000000 0.109E-07 10 -154.0881140228 0.000000 0.222E-08 -154.0386921583 2.000000 0.330E-08 11 -154.0881140284 0.000000 0.787E-09 -154.0386921655 2.000000 0.888E-09 12 -154.0881140301 0.000000 0.252E-09 -154.0386921676 2.000000 0.295E-09 13 -154.0881140308 0.000000 0.722E-10 -154.0386921682 2.000000 0.966E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 27.039734 GB ] [ VIRT MEM : 33.783165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2771.965955 s ] [ CPU TIME: 194793.040789 s ] <<<<< .. .. >>>>> [ RES MEM : 27.020760 GB ] [ VIRT MEM : 33.762154 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2771.969002 s ] [ CPU TIME: 194793.250943 s ] <<<<< .. * Energy of state 1 -154.0881140307515 * S^2 of state 1 0.2143551526362877E-10 * Energy of state 2 -154.0386921682010 * S^2 of state 2 1.999999956434654 * Saved determinants 30595 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.050684 0.9517614 # Total weight 1.050684 1.891061 .. >>>>> [ RES MEM : 27.012882 GB ] [ VIRT MEM : 33.750275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2773.157228 s ] [ CPU TIME: 194842.925384 s ] <<<<< .. * Number of generators 26706 .. >>>>> [ RES MEM : 27.012882 GB ] [ VIRT MEM : 33.750275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2773.157822 s ] [ CPU TIME: 194842.968559 s ] <<<<< .. * Number of selectors 26706 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -154.0881140307515 * PT2 Energy denominator -154.0386921682010 .. >>>>> [ RES MEM : 27.031052 GB ] [ VIRT MEM : 33.768749 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2773.221647 s ] [ CPU TIME: 194847.488125 s ] <<<<< .. * Number of generators 7552 .. >>>>> [ RES MEM : 27.031052 GB ] [ VIRT MEM : 33.768749 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2773.222163 s ] [ CPU TIME: 194847.524632 s ] <<<<< .. * Number of selectors 7552 * Number of comb teeth 95 * pt2_n_tasks_max 1 * Number of tasks 7552 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8184738346934318 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3993477578 0.622E-03 1.4508318612 0.0742641394 1357.4462 1850 -154.4000840765 0.831E-06 1.4543875289 0.0744241161 1359.3106 1858 -154.4000840664 0.829E-06 1.4543875148 0.0744241126 1360.5795 1859 -154.4000840687 0.829E-06 1.4543875404 0.0744241126 1362.1121 1876 -154.4000840426 0.824E-06 1.4543873201 0.0744241084 1364.4337 1898 -154.4000840092 0.818E-06 1.4543872310 0.0744241001 1365.6289 1916 -154.4000839692 0.813E-06 1.4543872372 0.0744240879 1367.7014 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 27.384880 GB ] [ VIRT MEM : 33.942749 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4141.630585 s ] [ CPU TIME: 292918.662097 s ] <<<<< .. * Number of generators 19182 .. >>>>> [ RES MEM : 27.384880 GB ] [ VIRT MEM : 33.942749 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4141.630926 s ] [ CPU TIME: 292918.687273 s ] <<<<< .. * Number of selectors 19182 * Number of comb teeth 100 * pt2_n_tasks_max 2 * Number of tasks 19571 * Number of fragmented tasks 389 * Number of threads for PT2 72 * Memory (Gb) 0.8190873158723115 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3448284953 0.101E-02 1.4350649085 0.0725265283 344.3838 9 -154.3453703127 0.259E-03 1.4392225189 0.0725645154 364.3866 12 -154.3452879063 0.221E-03 1.4388538108 0.0725500748 398.7375 14 -154.3451495074 0.252E-03 1.4378479478 0.0725338702 430.1568 ========== ================= =========== =============== =============== ================= n_d = 43267 Using pt2-matching weight in selection # PT2 weight 1.050684 0.9517614 # Total weight 1.050684 1.891061 .. >>>>> [ RES MEM : 27.506992 GB ] [ VIRT MEM : 34.055683 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4571.953219 s ] [ CPU TIME: 323791.444527 s ] <<<<< .. * Number of generators 26706 .. >>>>> [ RES MEM : 27.506992 GB ] [ VIRT MEM : 34.055683 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4571.953566 s ] [ CPU TIME: 323791.470009 s ] <<<<< .. * Number of selectors 26706 * Number of comb teeth 100 * pt2_n_tasks_max 3 Using pt2-matching weight in selection # PT2 weight 1.084995 0.9216631 # Total weight 1.084995 1.831259 * Correlation ratio 0.5739753307597654 Summary at N_det = 30595 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.08811403 -154.03869217 # Excit. (au) 0.00000000 0.04942186 # Excit. (eV) 0.00000000 1.34483790 # PT2 -0.31196999 0.00000081 -0.30645734 0.00025178 # rPT2 -0.29036020 0.00000075 -0.28573209 0.00023475 # # E+PT2 -154.40008402 0.00000081 -154.34514951 0.00025178 # E+rPT2 -154.37847423 0.00000075 -154.32442425 0.00023475 # Excit. (au) 0.00000000 0.00000114 0.05493452 0.00025178 # Excit. (eV) 0.00000000 0.00003109 1.49484493 0.00685137 # ============ ============================= ============================= N_det = 30595 N_states = 2 N_sop = 5836 * State 1 < S^2 > = 2.143551526362877E-011 E = -154.088114030752 Variance = 1.45438749203993 PT norm = 0.272807805253154 PT2 = -0.311969993562947 rPT2 = -0.290360197586229 E+PT2 = -154.400084024314 +/- 8.079653942493460E-007 E+rPT2 = -154.378474228338 +/- 7.519985779329110E-007 * State 2 < S^2 > = 1.99999995643465 E = -154.038692168201 Variance = 1.43784794778162 PT norm = 0.269321128480257 PT2 = -0.306457339210336 rPT2 = -0.285732085216181 E+PT2 = -154.345149507411 +/- 2.517817895699244E-004 E+rPT2 = -154.324424253417 +/- 2.347541616678298E-004 ----- Variational Energy difference (au | eV) Delta E = 4.942186255050274E-002 1.34483790461394 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.493451690311346E-002 1.49484492874926 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.404997492055941E-002 1.47077530601609 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.151409370452 Vee = 149.185125917993 Vecp = 0.000000000000000E+000 T = 154.039597785092 State 2 --------- Vnn = 98.8385716366158 Ven = -555.713198123615 Vee = 148.821429076579 Vecp = 0.000000000000000E+000 T = 154.014505242219 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3901 -154.41085281 -0.6006 -154.46344438 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.3819 -154.36115579 0.04969702 1.35232531 -0.5987 -154.36563782 0.09780656 2.66145304 =========== =================== =================== =================== * Number of unique alpha determinants 13417 * Number of unique beta determinants 13417 .. >>>>> [ RES MEM : 27.545940 GB ] [ VIRT MEM : 34.079403 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4574.536704 s ] [ CPU TIME: 323918.729709 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 73877 * Number of threads for diagonalization 72 * Memory(Gb) 0.1593303307890892 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.0881206905 0.000004 0.248E-01 -154.0386970307 2.000001 0.228E-01 2 -154.1679095737 0.000003 0.167E-02 -154.1128221240 2.000002 0.118E-02 3 -154.1695192693 0.000001 0.219E-03 -154.1142546276 2.000000 0.171E-03 4 -154.1697595011 0.000000 0.768E-05 -154.1144310026 2.000000 0.680E-05 5 -154.1697750513 0.000000 0.847E-06 -154.1144439302 2.000000 0.559E-06 6 -154.1697768001 0.000000 0.165E-06 -154.1144451105 2.000000 0.791E-07 7 -154.1697771970 0.000000 0.636E-07 -154.1144452643 2.000000 0.264E-07 8 -154.1697773610 0.000000 0.143E-07 -154.1144453177 2.000000 0.577E-08 9 -154.1697773986 0.000000 0.341E-08 -154.1144453335 2.000000 0.185E-08 10 -154.1697774063 0.000000 0.951E-09 -154.1144453375 2.000000 0.586E-09 11 -154.1697774089 0.000000 0.240E-09 -154.1144453390 2.000000 0.153E-09 12 -154.1697774096 0.000000 0.886E-10 -154.1144453393 2.000000 0.479E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 27.625488 GB ] [ VIRT MEM : 34.164639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4603.735665 s ] [ CPU TIME: 325280.869201 s ] <<<<< .. .. >>>>> [ RES MEM : 27.582577 GB ] [ VIRT MEM : 34.114826 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4603.741823 s ] [ CPU TIME: 325281.312207 s ] <<<<< .. * Energy of state 1 -154.1697774095533 * S^2 of state 1 0.1012594157702709E-10 * Energy of state 2 -154.1144453393409 * S^2 of state 2 2.000000060829623 * Saved determinants 73877 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.084995 0.9216631 # Total weight 1.084995 1.832415 .. >>>>> [ RES MEM : 27.555626 GB ] [ VIRT MEM : 34.082859 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4605.919642 s ] [ CPU TIME: 325345.590404 s ] <<<<< .. * Number of generators 69627 .. >>>>> [ RES MEM : 27.555626 GB ] [ VIRT MEM : 34.082859 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4605.920116 s ] [ CPU TIME: 325345.623902 s ] <<<<< .. * Number of selectors 69627 * Number of comb teeth 100 * pt2_n_tasks_max 7 * PT2 Energy denominator -154.1697774095533 * PT2 Energy denominator -154.1144453393409 .. >>>>> [ RES MEM : 27.592087 GB ] [ VIRT MEM : 34.117371 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4605.995943 s ] [ CPU TIME: 325351.069652 s ] <<<<< .. * Number of generators 19775 .. >>>>> [ RES MEM : 27.592087 GB ] [ VIRT MEM : 34.117371 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4605.996294 s ] [ CPU TIME: 325351.095464 s ] <<<<< .. * Number of selectors 19775 * Number of comb teeth 100 * pt2_n_tasks_max 2 * Number of tasks 20104 * Number of fragmented tasks 329 * Number of threads for PT2 72 * Memory (Gb) 1.860786893405020 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3962635468 0.218E-02 1.1768734161 0.0476054575 1149.7238 80 -154.3944617783 0.911E-04 1.1679749525 0.0472610367 1163.6887 84 -154.3944613711 0.876E-04 1.1678836370 0.0472630924 1167.1724 85 -154.3944533549 0.869E-04 1.1678264984 0.0472618075 1183.4236 86 -154.3944562947 0.860E-04 1.1677778734 0.0472639868 1193.8937 87 -154.3944547837 0.850E-04 1.1677681245 0.0472635726 1200.2156 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 29.346519 GB ] [ VIRT MEM : 35.441010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5806.622494 s ] [ CPU TIME: 411466.812727 s ] <<<<< .. * Number of generators 49921 .. >>>>> [ RES MEM : 29.346519 GB ] [ VIRT MEM : 35.441010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5806.622943 s ] [ CPU TIME: 411466.845393 s ] <<<<< .. * Number of selectors 49921 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 56986 * Number of fragmented tasks 5604 * Number of threads for PT2 72 * Memory (Gb) 1.862392372153699 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3408145797 0.111E-02 1.1732314822 0.0477356356 328.9437 4 -154.3402901150 0.932E-03 1.1704627708 0.0476338213 398.2897 6 -154.3403016968 0.797E-03 1.1709536006 0.0476123733 458.4706 7 -154.3403898350 0.674E-03 1.1704189170 0.0476646584 468.3136 9 -154.3402735030 0.549E-03 1.1700267556 0.0476366963 543.8081 11 -154.3402130783 0.495E-03 1.1694151246 0.0476426320 575.0166 12 -154.3401669251 0.453E-03 1.1695582832 0.0476177868 603.6453 13 -154.3400397638 0.446E-03 1.1686959862 0.0475971405 611.1006 14 -154.3402055609 0.446E-03 1.1699384303 0.0476176365 615.8095 15 -154.3399949699 0.459E-03 1.1685965736 0.0475811380 623.5456 16 -154.3399805216 0.429E-03 1.1685791295 0.0475790581 642.9755 17 -154.3401542639 0.439E-03 1.1696117095 0.0476083844 653.4408 ========== ================= =========== =============== =============== ================= n_d = 104477 Using pt2-matching weight in selection # PT2 weight 1.084995 0.9216631 # Total weight 1.084995 1.832415 .. >>>>> [ RES MEM : 27.721958 GB ] [ VIRT MEM : 33.796928 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6491.216532 s ] [ CPU TIME: 460578.024909 s ] <<<<< .. * Number of generators 69627 .. >>>>> [ RES MEM : 27.721958 GB ] [ VIRT MEM : 33.796928 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6491.217405 s ] [ CPU TIME: 460578.087371 s ] <<<<< .. * Number of selectors 69627 * Number of comb teeth 100 * pt2_n_tasks_max 7 Using pt2-matching weight in selection # PT2 weight 1.068763 0.9356609 # Total weight 1.068763 1.860244 * Correlation ratio 0.6879023441049964 Summary at N_det = 73877 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.16977741 -154.11444534 # Excit. (au) 0.00000000 0.05533207 # Excit. (eV) 0.00000000 1.50566291 # PT2 -0.22467380 0.00008407 -0.22570892 0.00043942 # rPT2 -0.21453427 0.00008028 -0.21545162 0.00041945 # # E+PT2 -154.39445121 0.00008407 -154.34015426 0.00043942 # E+rPT2 -154.38431168 0.00008028 -154.32989696 0.00041945 # Excit. (au) 0.00000000 0.00011889 0.05429695 0.00044739 # Excit. (eV) 0.00000000 0.00323526 1.47749580 0.01217422 # ============ ============================= ============================= N_det = 73877 N_states = 2 N_sop = 10931 * State 1 < S^2 > = 1.012594157702709E-011 E = -154.169777409553 Variance = 1.16774996260846 PT norm = 0.217400519403010 PT2 = -0.224673802738760 rPT2 = -0.214534272458087 E+PT2 = -154.394451212292 +/- 8.407038758980266E-005 E+rPT2 = -154.384311682011 +/- 8.027629041299079E-005 * State 2 < S^2 > = 2.00000006082962 E = -154.114445339341 Variance = 1.16961170954014 PT norm = 0.218193456477112 PT2 = -0.225708924598606 rPT2 = -0.215451620995977 E+PT2 = -154.340154263939 +/- 4.394242978473208E-004 E+rPT2 = -154.329896960337 +/- 4.194547355386624E-004 ----- Variational Energy difference (au | eV) Delta E = 5.533207021244380E-002 1.50566290953551 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.429694835259821E-002 1.47749579803516 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.441472167456141E-002 1.48070057461287 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.160881987315 Vee = 149.070717379666 Vecp = 0.000000000000000E+000 T = 154.081815561479 State 2 --------- Vnn = 98.8385716366158 Ven = -555.728427962350 Vee = 148.728583543633 Vecp = 0.000000000000000E+000 T = 154.046827442760 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2904 -154.40082759 -0.3901 -154.40576064 -0.6006 -154.44321685 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.2857 -154.34667408 0.05415351 1.47359267 -0.3819 -154.35404172 0.05171892 1.40734398 -0.5987 -154.36087794 0.08233890 2.24055658 =========== =================== =================== =================== * Number of unique beta determinants 28461 * Number of unique alpha determinants 28461 .. >>>>> [ RES MEM : 27.734478 GB ] [ VIRT MEM : 33.802101 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6497.179624 s ] [ CPU TIME: 460978.773365 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 178358 * Number of threads for diagonalization 72 * Memory(Gb) 0.3665463849902153 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1697778831 0.000000 0.128E-01 -154.1144469422 2.000000 0.135E-01 2 -154.2201865108 0.000001 0.548E-03 -154.1668460040 2.000001 0.561E-03 3 -154.2212546599 0.000000 0.129E-03 -154.1679626951 2.000000 0.108E-03 4 -154.2213679330 0.000000 0.732E-05 -154.1680688869 2.000000 0.721E-05 5 -154.2213814891 0.000000 0.647E-06 -154.1680824575 2.000000 0.880E-06 6 -154.2213828723 0.000000 0.752E-07 -154.1680840908 2.000000 0.773E-07 7 -154.2213830589 0.000000 0.164E-07 -154.1680842988 2.000000 0.108E-07 8 -154.2213830990 0.000000 0.530E-08 -154.1680843228 2.000000 0.273E-08 9 -154.2213831146 0.000000 0.113E-08 -154.1680843284 2.000000 0.594E-09 10 -154.2213831180 0.000000 0.269E-09 -154.1680843301 2.000000 0.167E-09 11 -154.2213831187 0.000000 0.722E-10 -154.1680843305 2.000000 0.684E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 28.046173 GB ] [ VIRT MEM : 34.140732 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6553.523088 s ] [ CPU TIME: 464860.754255 s ] <<<<< .. .. >>>>> [ RES MEM : 27.950512 GB ] [ VIRT MEM : 34.020607 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6553.536021 s ] [ CPU TIME: 464861.683708 s ] <<<<< .. * Energy of state 1 -154.2213831187069 * S^2 of state 1 0.3615548110717023E-11 * Energy of state 2 -154.1680843305123 * S^2 of state 2 2.000000025185000 * Saved determinants 178358 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.068763 0.9356609 # Total weight 1.068763 1.863267 .. >>>>> [ RES MEM : 27.874741 GB ] [ VIRT MEM : 33.940994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6559.712972 s ] [ CPU TIME: 464969.661028 s ] <<<<< .. * Number of generators 173031 .. >>>>> [ RES MEM : 27.874741 GB ] [ VIRT MEM : 33.940994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6559.713693 s ] [ CPU TIME: 464969.712649 s ] <<<<< .. * Number of selectors 173031 * Number of comb teeth 100 * pt2_n_tasks_max 18 * PT2 Energy denominator -154.2213831187069 * PT2 Energy denominator -154.1680843305123 .. >>>>> [ RES MEM : 27.966545 GB ] [ VIRT MEM : 34.033062 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6559.937664 s ] [ CPU TIME: 464985.574441 s ] <<<<< .. * Number of generators 49815 .. >>>>> [ RES MEM : 27.966545 GB ] [ VIRT MEM : 34.033062 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6559.938063 s ] [ CPU TIME: 464985.603730 s ] <<<<< .. * Number of selectors 49815 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 55549 * Number of fragmented tasks 4684 * Number of threads for PT2 72 * Memory (Gb) 4.376937251724303 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3916683167 0.159E-02 0.9453438195 0.0334344040 830.7475 18 -154.3913529992 0.372E-03 0.9437570343 0.0333794119 961.7713 24 -154.3910300450 0.291E-03 0.9420851289 0.0333085094 982.6813 27 -154.3909850568 0.288E-03 0.9413887164 0.0333123992 1005.9644 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 29.686481 GB ] [ VIRT MEM : 34.942822 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7620.681038 s ] [ CPU TIME: 541077.634080 s ] <<<<< .. * Number of generators 123455 .. >>>>> [ RES MEM : 29.686481 GB ] [ VIRT MEM : 34.942822 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7620.681713 s ] [ CPU TIME: 541077.682332 s ] <<<<< .. * Number of selectors 123455 * Number of comb teeth 100 * pt2_n_tasks_max 13 * Number of tasks 145819 * Number of fragmented tasks 8352 * Number of threads for PT2 72 * Memory (Gb) 4.380884877778589 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3386596067 0.102E-02 0.9542058780 0.0331111950 689.9583 6 -154.3385007056 0.909E-03 0.9510409818 0.0331532317 698.1324 8 -154.3390478262 0.831E-03 0.9540501971 0.0332560065 815.6454 9 -154.3390790190 0.667E-03 0.9546915106 0.0332497403 891.1303 11 -154.3392584281 0.556E-03 0.9559416024 0.0332752905 933.8484 12 -154.3393299128 0.512E-03 0.9568412633 0.0332757211 1066.2514 15 -154.3389531820 0.448E-03 0.9538514115 0.0332379578 1108.3810 18 -154.3388693091 0.375E-03 0.9538210898 0.0332115437 1236.0045 20 -154.3386345667 0.385E-03 0.9526974215 0.0331621168 1245.3964 21 -154.3385469961 0.376E-03 0.9522064494 0.0331444477 1297.8024 24 -154.3386389209 0.346E-03 0.9531973439 0.0331469356 1384.1264 26 -154.3386013329 0.338E-03 0.9529684292 0.0331385899 1390.2934 27 -154.3386727304 0.333E-03 0.9532230117 0.0331573108 1460.5312 28 -154.3386226871 0.324E-03 0.9530050048 0.0331458825 1572.7858 ========== ================= =========== =============== =============== ================= n_d = 252236 Using pt2-matching weight in selection # PT2 weight 1.068763 0.9356609 # Total weight 1.068763 1.863267 .. >>>>> [ RES MEM : 31.561928 GB ] [ VIRT MEM : 36.777958 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9194.398308 s ] [ CPU TIME: 653971.141714 s ] <<<<< .. * Number of generators 173031 .. >>>>> [ RES MEM : 31.561928 GB ] [ VIRT MEM : 36.777958 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9194.399009 s ] [ CPU TIME: 653971.192861 s ] <<<<< .. * Number of selectors 173031 * Number of comb teeth 100 * pt2_n_tasks_max 18 Using pt2-matching weight in selection # PT2 weight 1.012342 0.9878086 # Total weight 1.012342 1.967114 * Correlation ratio 0.7616407980478224 Summary at N_det = 178358 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.22138312 -154.16808433 # Excit. (au) 0.00000000 0.05329879 # Excit. (eV) 0.00000000 1.45033447 # PT2 -0.16960194 0.00028833 -0.17053836 0.00032440 # rPT2 -0.16413423 0.00027903 -0.16506706 0.00031400 # # E+PT2 -154.39098506 0.00028833 -154.33862269 0.00032440 # E+rPT2 -154.38551735 0.00027903 -154.33315139 0.00031400 # Excit. (au) 0.00000000 0.00040775 0.05236237 0.00043402 # Excit. (eV) 0.00000000 0.01109554 1.42485321 0.01181017 # ============ ============================= ============================= N_det = 178358 N_states = 2 N_sop = 22718 * State 1 < S^2 > = 3.615548110717023E-012 E = -154.221383118707 Variance = 0.941388716377399 PT norm = 0.182516846391134 PT2 = -0.169601938082598 rPT2 = -0.164134232988191 E+PT2 = -154.390985056789 +/- 2.883253242444736E-004 E+rPT2 = -154.385517351695 +/- 2.790301601558984E-004 * State 2 < S^2 > = 2.00000002518500 E = -154.168084330512 Variance = 0.953005004801831 PT norm = 0.182060106821534 PT2 = -0.170538356616423 rPT2 = -0.165067063137722 E+PT2 = -154.338622687129 +/- 3.244041194176277E-004 E+rPT2 = -154.333151393650 +/- 3.139964306240412E-004 ----- Variational Energy difference (au | eV) Delta E = 5.329878819452460E-002 1.45033446606227 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.236236966069929E-002 1.42485320991608 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.236595804501576E-002 1.42495085486502 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.151142974065 Vee = 148.982820318502 Vecp = 0.000000000000000E+000 T = 154.108367900241 State 2 --------- Vnn = 98.8385716366158 Ven = -555.746192677903 Vee = 148.653541640013 Vecp = 0.000000000000000E+000 T = 154.085995070762 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2145 -154.38944377 -0.2904 -154.39558725 -0.3901 -154.40078149 -0.6006 -154.42996847 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.2155 -154.34381339 0.04563039 1.24166651 -0.2857 -154.34529793 0.05028932 1.36844263 -0.3819 -154.35042169 0.05035980 1.37036053 -0.5987 -154.35704797 0.07292051 1.98426887 =========== =================== =================== =================== * Number of unique beta determinants 61981 * Number of unique alpha determinants 61981 .. >>>>> [ RES MEM : 31.668423 GB ] [ VIRT MEM : 36.958221 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9214.193462 s ] [ CPU TIME: 655381.238529 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 430596 * Number of threads for diagonalization 72 * Memory(Gb) 0.8540331348776817 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.2213831940 0.000000 0.697E-02 -154.1680843482 2.000000 0.760E-02 2 -154.2515878264 0.000001 0.347E-03 -154.2014178415 2.000000 0.346E-03 3 -154.2524379444 0.000000 0.330E-04 -154.2023550318 2.000000 0.367E-04 4 -154.2525122492 0.000000 0.602E-05 -154.2024370309 2.000000 0.687E-05 5 -154.2525227310 0.000000 0.757E-06 -154.2024501923 2.000000 0.152E-05 6 -154.2525243121 0.000000 0.140E-06 -154.2024525146 2.000000 0.306E-06 7 -154.2525245684 0.000000 0.173E-07 -154.2024530393 2.000000 0.465E-07 8 -154.2525246066 0.000000 0.407E-08 -154.2024531389 2.000000 0.558E-08 9 -154.2525246167 0.000000 0.820E-09 -154.2024531533 2.000000 0.159E-08 10 -154.2525246190 0.000000 0.244E-09 -154.2024531569 2.000000 0.444E-09 11 -154.2525246196 0.000000 0.637E-10 -154.2024531582 2.000000 0.119E-09 12 -154.2525246197 0.000000 0.156E-10 -154.2024531585 2.000000 0.395E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 32.220612 GB ] [ VIRT MEM : 37.551170 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9446.200744 s ] [ CPU TIME: 671770.186603 s ] <<<<< .. .. >>>>> [ RES MEM : 31.778004 GB ] [ VIRT MEM : 37.068737 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9446.295772 s ] [ CPU TIME: 671777.012329 s ] <<<<< .. * Energy of state 1 -154.2525246197167 * S^2 of state 1 0.4755090581332053E-11 * Energy of state 2 -154.2024531585316 * S^2 of state 2 2.000000003421312 * Saved determinants 430596 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.012342 0.9878086 # Total weight 1.012342 1.967156 .. >>>>> [ RES MEM : 31.710712 GB ] [ VIRT MEM : 36.999271 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9457.204451 s ] [ CPU TIME: 671947.195284 s ] <<<<< .. * Number of generators 421753 .. >>>>> [ RES MEM : 31.710712 GB ] [ VIRT MEM : 36.999271 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9457.205746 s ] [ CPU TIME: 671947.288847 s ] <<<<< .. * Number of selectors 421753 * Number of comb teeth 100 * pt2_n_tasks_max 43 * PT2 Energy denominator -154.2525246197167 * PT2 Energy denominator -154.2024531585316 .. >>>>> [ RES MEM : 32.011158 GB ] [ VIRT MEM : 37.299267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9457.689640 s ] [ CPU TIME: 671979.030179 s ] <<<<< .. * Number of generators 119912 .. >>>>> [ RES MEM : 32.011158 GB ] [ VIRT MEM : 37.299267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9457.690247 s ] [ CPU TIME: 671979.074271 s ] <<<<< .. * Number of selectors 119912 * Number of comb teeth 100 * pt2_n_tasks_max 12 * Number of tasks 134867 * Number of fragmented tasks 5817 * Number of threads for PT2 72 * Memory (Gb) 10.45129692643881 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3894562042 0.191E-02 0.7866665293 0.0259291688 731.7467 6 -154.3896321837 0.906E-03 0.7917945837 0.0258464591 1006.2085 9 -154.3899846925 0.892E-03 0.7950496891 0.0258722224 1052.4505 12 -154.3902364937 0.624E-03 0.7975432454 0.0258952705 1136.2275 13 -154.3900638097 0.599E-03 0.7964630630 0.0258659773 1149.0835 14 -154.3902197160 0.576E-03 0.7969774210 0.0259064687 1185.3267 15 -154.3901691003 0.538E-03 0.7963545307 0.0259048988 1259.0415 17 -154.3902568427 0.477E-03 0.7971987283 0.0259159930 1279.7665 18 -154.3902694099 0.450E-03 0.7971720927 0.0259187865 1363.8566 19 -154.3901907734 0.432E-03 0.7967639117 0.0259016784 1380.7156 20 -154.3901238844 0.415E-03 0.7962486476 0.0258896659 1432.0632 22 -154.3901557338 0.360E-03 0.7961241788 0.0259040437 1485.7295 24 -154.3902738135 0.324E-03 0.7967578371 0.0259253049 1543.9435 26 -154.3901367580 0.317E-03 0.7957015187 0.0259067590 1596.1065 27 -154.3901327449 0.337E-03 0.7959362182 0.0258975356 1710.5156 29 -154.3902429716 0.321E-03 0.7964806324 0.0259215719 1759.7030 30 -154.3902483380 0.310E-03 0.7963998606 0.0259265980 1811.3456 31 -154.3902112272 0.302E-03 0.7963357455 0.0259165872 1813.2745 32 -154.3901919825 0.293E-03 0.7962429832 0.0259131168 1839.2206 33 -154.3903742482 0.295E-03 0.7969064269 0.0259581760 1873.3905 34 -154.3903092948 0.294E-03 0.7965332558 0.0259464193 2029.0656 38 -154.3903469939 0.249E-03 0.7962289153 0.0259678716 2045.7856 40 -154.3904141558 0.241E-03 0.7966701540 0.0259792881 2066.6702 41 -154.3903468331 0.229E-03 0.7962575719 0.0259676537 2122.9353 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 34.562721 GB ] [ VIRT MEM : 39.976994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11583.237419 s ] [ CPU TIME: 824361.034649 s ] <<<<< .. * Number of generators 302502 .. >>>>> [ RES MEM : 34.562973 GB ] [ VIRT MEM : 39.976994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11583.249326 s ] [ CPU TIME: 824361.878572 s ] <<<<< .. * Number of selectors 302502 * Number of comb teeth 100 * pt2_n_tasks_max 31 * Number of tasks 360808 * Number of fragmented tasks 10618 * Number of threads for PT2 72 * Memory (Gb) 10.46105293758214 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3365039493 0.185E-02 0.7831529867 0.0248910819 949.6069 4 -154.3375979348 0.176E-02 0.7891324779 0.0250928492 1008.7338 5 -154.3374648647 0.128E-02 0.7883490550 0.0250644730 1083.4339 6 -154.3370021580 0.114E-02 0.7859679849 0.0249761397 1356.6757 7 -154.3370746342 0.958E-03 0.7863149255 0.0249927457 1589.7658 12 -154.3374491669 0.553E-03 0.7879885604 0.0250617090 1604.0958 14 -154.3373651203 0.518E-03 0.7880656543 0.0250319271 1896.3718 18 -154.3371906101 0.526E-03 0.7869214025 0.0250047988 1998.0358 19 -154.3371279799 0.502E-03 0.7866001475 0.0249925453 2094.5888 20 -154.3370617915 0.508E-03 0.7864219235 0.0249735928 2246.6090 21 -154.3371181587 0.487E-03 0.7868480012 0.0249829234 2326.8328 22 -154.3371243611 0.464E-03 0.7867107886 0.0249903510 2504.1205 27 -154.3370275927 0.382E-03 0.7860612471 0.0249723086 2511.7998 29 -154.3372316535 0.396E-03 0.7865978333 0.0250289073 2580.8358 30 -154.3373736352 0.409E-03 0.7875321772 0.0250517325 2756.8348 33 -154.3374678846 0.370E-03 0.7883458801 0.0250607343 2794.3150 34 -154.3374569042 0.359E-03 0.7884165596 0.0250560903 3068.5103 35 -154.3374991585 0.351E-03 0.7885032612 0.0250670973 3082.0838 39 -154.3375718116 0.324E-03 0.7884946821 0.0250915309 3100.0258 40 -154.3375295512 0.319E-03 0.7881458043 0.0250869828 3428.2058 43 -154.3376122659 0.274E-03 0.7884685257 0.0251073170 3526.5919 47 -154.3374881132 0.217E-03 0.7876467338 0.0250865362 3875.7018 48 -154.3375653235 0.213E-03 0.7880569866 0.0251026364 3876.8548 60 -154.3375352626 0.182E-03 0.7878000872 0.0250982781 3911.1087 61 -154.3375068848 0.182E-03 0.7876248762 0.0250928607 3912.5987 64 -154.3375555289 0.178E-03 0.7878789349 0.0251027922 3967.1941 65 -154.3375219537 0.178E-03 0.7877035392 0.0250957332 3976.7645 ========== ================= =========== =============== =============== ================= n_d = 608954 Using pt2-matching weight in selection # PT2 weight 1.012342 0.9878086 # Total weight 1.012342 1.967156 .. >>>>> [ RES MEM : 37.189415 GB ] [ VIRT MEM : 41.747139 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15562.684989 s ] [ CPU TIME: 1109805.953405 s ] <<<<< .. * Number of generators 421753 .. >>>>> [ RES MEM : 37.189415 GB ] [ VIRT MEM : 41.747139 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15562.686232 s ] [ CPU TIME: 1109806.041880 s ] <<<<< .. * Number of selectors 421753 * Number of comb teeth 100 * pt2_n_tasks_max 43 Using pt2-matching weight in selection # PT2 weight 1.019058 0.9812987 # Total weight 1.019058 1.954192 * Correlation ratio 0.8052967156721379 Summary at N_det = 430596 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.25252462 -154.20245316 # Excit. (au) 0.00000000 0.05007146 # Excit. (eV) 0.00000000 1.36251439 # PT2 -0.13782221 0.00022946 -0.13506222 0.00016864 # rPT2 -0.13433388 0.00022366 -0.13175636 0.00016451 # # E+PT2 -154.39034683 0.00022946 -154.33751538 0.00016864 # E+rPT2 -154.38685850 0.00022366 -154.33420951 0.00016451 # Excit. (au) 0.00000000 0.00032451 0.05283145 0.00028477 # Excit. (eV) 0.00000000 0.00883041 1.43761760 0.00774898 # ============ ============================= ============================= N_det = 430596 N_states = 2 N_sop = 48419 * State 1 < S^2 > = 4.755090581332053E-012 E = -154.252524619717 Variance = 0.796257571930950 PT norm = 0.161144822023865 PT2 = -0.137822213364919 rPT2 = -0.134333877751966 E+PT2 = -154.390346833082 +/- 2.294643769861463E-004 E+rPT2 = -154.386858497469 +/- 2.236565413796644E-004 * State 2 < S^2 > = 2.00000000342131 E = -154.202453158532 Variance = 0.787758964579840 PT norm = 0.158400601493148 PT2 = -0.135062222270613 rPT2 = -0.131756356398397 E+PT2 = -154.337515380802 +/- 1.686412816546038E-004 E+rPT2 = -154.334209514930 +/- 1.645135141094225E-004 ----- Variational Energy difference (au | eV) Delta E = 5.007146118509809E-002 1.36251439071756 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.283145227940431E-002 1.43761760311121 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.264898253867045E-002 1.43265234662106 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.151545181110 Vee = 148.926714142395 Vecp = 0.000000000000000E+000 T = 154.133734782382 State 2 --------- Vnn = 98.8385716366158 Ven = -555.757395155141 Vee = 148.601188842311 Vecp = 0.000000000000000E+000 T = 154.115181517682 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1641 -154.39290411 -0.2145 -154.39085170 -0.2904 -154.39437316 -0.3901 -154.39856315 -0.6006 -154.42216390 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1651 -154.33839478 0.05450933 1.48327486 -0.2155 -154.34139809 0.04945362 1.34570203 -0.2857 -154.34340138 0.05097178 1.38701340 -0.3819 -154.34767820 0.05088495 1.38465065 -0.5987 -154.35389680 0.06826711 1.85764338 =========== =================== =================== =================== * Number of unique beta determinants 133681 * Number of unique alpha determinants 133681 .. >>>>> [ RES MEM : 37.259937 GB ] [ VIRT MEM : 42.000576 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15645.401388 s ] [ CPU TIME: 1115593.251063 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 1039789 * Number of threads for diagonalization 72 * Memory(Gb) 1.989148490130901 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.2525246442 0.000000 0.422E-02 -154.2024531877 2.000000 0.464E-02 2 -154.2711489836 0.000000 0.347E-03 -154.2234874526 2.000000 0.305E-03 3 -154.2718063319 0.000000 0.686E-04 -154.2242279900 2.000000 0.554E-04 4 -154.2719147360 0.000000 0.220E-04 -154.2243308971 2.000000 0.186E-04 5 -154.2719475980 0.000000 0.468E-05 -154.2243608373 2.000000 0.335E-05 6 -154.2719554846 0.000000 0.871E-06 -154.2243678452 2.000000 0.634E-06 7 -154.2719576199 0.000000 0.171E-06 -154.2243692896 2.000000 0.946E-07 8 -154.2719580136 0.000000 0.347E-07 -154.2243695231 2.000000 0.191E-07 9 -154.2719580874 0.000000 0.673E-08 -154.2243695689 2.000000 0.463E-08 10 -154.2719581028 0.000000 0.128E-08 -154.2243695808 2.000000 0.117E-08 11 -154.2719581058 0.000000 0.279E-09 -154.2243695840 2.000000 0.387E-09 12 -154.2719581065 0.000000 0.614E-10 -154.2243695850 2.000000 0.113E-09 13 -154.2719581067 0.000000 0.173E-10 -154.2243695853 2.000000 0.343E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 38.411251 GB ] [ VIRT MEM : 43.197578 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16703.333387 s ] [ CPU TIME: 1189270.972541 s ] <<<<< .. .. >>>>> [ RES MEM : 37.295757 GB ] [ VIRT MEM : 42.035458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16703.479023 s ] [ CPU TIME: 1189277.479953 s ] <<<<< .. * Energy of state 1 -154.2719581066772 * S^2 of state 1 0.7140818764800380E-11 * Energy of state 2 -154.2243695853145 * S^2 of state 2 1.999999992264759 * Saved determinants 1039789 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.019058 0.9812987 # Total weight 1.019058 1.952986 .. >>>>> [ RES MEM : 36.957348 GB ] [ VIRT MEM : 41.494545 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16730.046762 s ] [ CPU TIME: 1189652.681968 s ] <<<<< .. * Number of generators 1020093 .. >>>>> [ RES MEM : 36.957348 GB ] [ VIRT MEM : 41.494545 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16730.049406 s ] [ CPU TIME: 1189652.872603 s ] <<<<< .. * Number of selectors 1020093 * Number of comb teeth 100 * pt2_n_tasks_max 103 * PT2 Energy denominator -154.2719581066772 * PT2 Energy denominator -154.2243695853145 .. >>>>> [ RES MEM : 37.692505 GB ] [ VIRT MEM : 42.228344 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16731.258800 s ] [ CPU TIME: 1189711.168656 s ] <<<<< .. * Number of generators 278800 .. >>>>> [ RES MEM : 37.692505 GB ] [ VIRT MEM : 42.228344 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16731.259766 s ] [ CPU TIME: 1189711.238858 s ] <<<<< .. * Number of selectors 278800 * Number of comb teeth 100 * pt2_n_tasks_max 28 * Number of tasks 314175 * Number of fragmented tasks 6653 * Number of threads for PT2 72 * Memory (Gb) 25.12124724686146 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3901115853 0.521E-03 0.7059828309 0.0214837039 996.1129 4 -154.3903620590 0.569E-03 0.7081898450 0.0215265181 1074.4517 5 -154.3902243247 0.472E-03 0.7062720600 0.0215180237 1189.0505 6 -154.3901808945 0.413E-03 0.7045657006 0.0215383158 1307.1524 7 -154.3903303976 0.422E-03 0.7033532192 0.0216257172 2032.2436 15 -154.3902705700 0.460E-03 0.7025652214 0.0216394896 2044.9485 18 -154.3904378899 0.423E-03 0.7040385409 0.0216565397 2094.1998 19 -154.3903266897 0.407E-03 0.7034833134 0.0216307373 2240.7307 20 -154.3903551265 0.387E-03 0.7034038522 0.0216415248 2425.1917 25 -154.3903528543 0.327E-03 0.7031256485 0.0216477302 2497.2215 27 -154.3903721277 0.312E-03 0.7030640210 0.0216580380 2690.8523 28 -154.3902695375 0.318E-03 0.7022643120 0.0216447401 2725.7631 29 -154.3902923673 0.305E-03 0.7023377807 0.0216498795 2842.9575 30 -154.3903028892 0.295E-03 0.7022425882 0.0216572470 2871.0200 31 -154.3903689523 0.300E-03 0.7027954357 0.0216653050 2925.1447 32 -154.3903858189 0.291E-03 0.7028883730 0.0216680300 3293.4904 38 -154.3906931920 0.295E-03 0.7049914079 0.0217130439 3553.6165 43 -154.3906256624 0.301E-03 0.7045912240 0.0217004594 3582.1360 44 -154.3906699400 0.297E-03 0.7049616417 0.0217047714 3605.8555 45 -154.3906972014 0.296E-03 0.7052410077 0.0217062392 3696.9964 49 -154.3906544828 0.287E-03 0.7048957922 0.0217027642 3822.8065 50 -154.3906327324 0.282E-03 0.7047409178 0.0217003534 3921.8147 54 -154.3905871448 0.266E-03 0.7045380918 0.0216913108 3951.8947 56 -154.3905982669 0.257E-03 0.7046907339 0.0216908965 4031.8655 58 -154.3905756274 0.252E-03 0.7044101190 0.0216905815 4094.3049 62 -154.3904792492 0.234E-03 0.7037655358 0.0216742320 4156.2245 63 -154.3904415145 0.219E-03 0.7034778205 0.0216702760 4157.4045 64 -154.3904201861 0.217E-03 0.7033262015 0.0216670716 4162.7878 65 -154.3904079360 0.214E-03 0.7033487676 0.0216630292 4262.1440 68 -154.3904384587 0.214E-03 0.7034122214 0.0216704554 4267.7274 69 -154.3904522058 0.211E-03 0.7034089479 0.0216747645 4285.8265 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 40.551895 GB ] [ VIRT MEM : 45.254337 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21020.627868 s ] [ CPU TIME: 1494280.495504 s ] <<<<< .. * Number of generators 743204 .. >>>>> [ RES MEM : 40.551895 GB ] [ VIRT MEM : 45.254337 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21020.629863 s ] [ CPU TIME: 1494280.639250 s ] <<<<< .. * Number of selectors 743204 * Number of comb teeth 100 * pt2_n_tasks_max 75 * Number of tasks 871511 * Number of fragmented tasks 12290 * Number of threads for PT2 72 * Memory (Gb) 25.14601003780961 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3396583668 0.122E-02 0.6932431172 0.0206990858 1975.2399 5 -154.3378971959 0.149E-02 0.6840391041 0.0203473095 2132.9888 6 -154.3380128155 0.120E-02 0.6847311481 0.0203647120 2555.7790 7 -154.3380399417 0.101E-02 0.6855115157 0.0203467510 2713.8507 8 -154.3378383419 0.895E-03 0.6850811796 0.0202968699 2905.4581 12 -154.3383794705 0.614E-03 0.6875187031 0.0204078583 3185.1739 14 -154.3381685492 0.542E-03 0.6862361546 0.0203729890 3565.6465 19 -154.3382500931 0.482E-03 0.6865558323 0.0203881712 3647.6889 20 -154.3380905696 0.485E-03 0.6855698068 0.0203617422 4191.3318 25 -154.3375319194 0.457E-03 0.6823387327 0.0202635689 4238.5310 28 -154.3375637930 0.381E-03 0.6821382262 0.0202815342 4685.9149 29 -154.3375644175 0.367E-03 0.6820878749 0.0202845039 4736.9109 30 -154.3377130653 0.385E-03 0.6827205663 0.0203186084 4883.4666 32 -154.3376976572 0.349E-03 0.6825892522 0.0203174978 5148.0641 34 -154.3377360038 0.360E-03 0.6826936841 0.0203294911 5163.2612 37 -154.3377483304 0.345E-03 0.6828385333 0.0203300163 5455.1788 39 -154.3378850674 0.348E-03 0.6835616596 0.0203580051 5502.6539 41 -154.3378322672 0.324E-03 0.6832874177 0.0203475750 5821.6299 45 -154.3378509718 0.305E-03 0.6833206979 0.0203519794 6070.3722 47 -154.3377187291 0.286E-03 0.6825700406 0.0203281706 6426.8442 50 -154.3376150060 0.282E-03 0.6820692661 0.0203097917 6594.4438 59 -154.3376316666 0.253E-03 0.6823113927 0.0203063721 6619.7968 63 -154.3376916647 0.243E-03 0.6827834284 0.0203133014 7136.4042 67 -154.3376060694 0.224E-03 0.6820286313 0.0203040575 7463.3919 68 -154.3375884065 0.221E-03 0.6819927544 0.0202990473 7466.6239 76 -154.3375865614 0.206E-03 0.6820068083 0.0202978465 7619.0735 80 -154.3376226940 0.198E-03 0.6823225026 0.0202998211 7626.0737 84 -154.3375438356 0.195E-03 0.6818550201 0.0202861755 7695.8962 ========== ================= =========== =============== =============== ================= n_d = 1470483 Using pt2-matching weight in selection # PT2 weight 1.019058 0.9812987 # Total weight 1.019058 1.952986 .. >>>>> [ RES MEM : 44.386093 GB ] [ VIRT MEM : 48.794277 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28722.130497 s ] [ CPU TIME: 2045060.932232 s ] <<<<< .. * Number of generators 1020093 .. >>>>> [ RES MEM : 44.386093 GB ] [ VIRT MEM : 48.794277 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28722.133045 s ] [ CPU TIME: 2045061.115621 s ] <<<<< .. * Number of selectors 1020093 * Number of comb teeth 100 * pt2_n_tasks_max 103 Using pt2-matching weight in selection # PT2 weight 1.122699 0.8907107 # Total weight 1.122699 1.772698 * Correlation ratio 0.8322177512589458 Summary at N_det = 1039789 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.27195811 -154.22436959 # Excit. (au) 0.00000000 0.04758852 # Excit. (eV) 0.00000000 1.29495013 # PT2 -0.11844518 0.00021399 -0.11317425 0.00019456 # rPT2 -0.11593323 0.00020945 -0.11092403 0.00019069 # # E+PT2 -154.39040328 0.00021399 -154.33754384 0.00019456 # E+rPT2 -154.38789134 0.00020945 -154.33529361 0.00019069 # Excit. (au) 0.00000000 0.00030263 0.05285945 0.00028921 # Excit. (eV) 0.00000000 0.00823504 1.43837938 0.00786993 # ============ ============================= ============================= N_det = 1039789 N_states = 2 N_sop = 99339 * State 1 < S^2 > = 7.140818764800380E-012 E = -154.271958106677 Variance = 0.703065000748313 PT norm = 0.147197757430960 PT2 = -0.118445176048121 rPT2 = -0.115933229911676 E+PT2 = -154.390403282725 +/- 2.139931710216277E-004 E+rPT2 = -154.387891336589 +/- 2.094548745953128E-004 * State 2 < S^2 > = 1.99999999226476 E = -154.224369585315 Variance = 0.681855020135704 PT norm = 0.142429545608778 PT2 = -0.113174250298881 rPT2 = -0.110924026043574 E+PT2 = -154.337543835613 +/- 1.945560146771258E-004 E+rPT2 = -154.335293611358 +/- 1.906876907245817E-004 ----- Variational Energy difference (au | eV) Delta E = 4.758852136262703E-002 1.29495013037180 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.285944711186752E-002 1.43837938160127 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.259772523075412E-002 1.43125756368458 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.144853183738 Vee = 148.882875114529 Vecp = 0.000000000000000E+000 T = 154.151448325916 State 2 --------- Vnn = 98.8385716366158 Ven = -555.780506701275 Vee = 148.572991046107 Vecp = 0.000000000000000E+000 T = 154.144574433238 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1343 -154.39439874 -0.1641 -154.39350292 -0.2145 -154.39173855 -0.2904 -154.39406252 -0.3901 -154.39747812 -0.6006 -154.41730588 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1318 -154.34106600 0.05333273 1.45125820 -0.1651 -154.33949732 0.05400559 1.46956760 -0.2155 -154.34102530 0.05071325 1.37997848 -0.2857 -154.34264235 0.05142017 1.39921458 -0.3819 -154.34617851 0.05129961 1.39593399 -0.5987 -154.35177841 0.06552747 1.78309398 =========== =================== =================== =================== * Number of unique beta determinants 272069 * Number of unique alpha determinants 272069 .. >>>>> [ RES MEM : 45.053780 GB ] [ VIRT MEM : 50.095406 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29036.776613 s ] [ CPU TIME: 2066558.062579 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 2510286 * Number of threads for diagonalization 72 * Memory(Gb) 4.570857487618923 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.2719581159 0.000000 0.311E-02 -154.2243696006 2.000000 0.304E-02 2 -154.2856249657 0.000000 0.335E-03 -154.2382889028 2.000000 0.259E-03 3 -154.2861082517 0.000000 0.735E-04 -154.2387592667 2.000000 0.573E-04 4 -154.2862212213 0.000000 0.181E-04 -154.2388484657 2.000000 0.948E-05 5 -154.2862633268 0.000001 0.397E-05 -154.2388716911 2.000000 0.189E-05 6 -154.2862760523 0.000000 0.127E-05 -154.2388772070 2.000000 0.407E-06 7 -154.2862794439 0.000000 0.313E-06 -154.2388785159 2.000000 0.857E-07 8 -154.2862802041 0.000000 0.928E-07 -154.2388787602 2.000000 0.170E-07 9 -154.2862803997 0.000000 0.241E-07 -154.2388788039 2.000000 0.440E-08 10 -154.2862804529 0.000000 0.448E-08 -154.2388788152 2.000000 0.103E-08 11 -154.2862804636 0.000000 0.874E-09 -154.2388788185 2.000000 0.294E-09 12 -154.2862804655 0.000000 0.198E-09 -154.2388788194 2.000000 0.997E-10 13 -154.2862804660 0.000000 0.442E-10 -154.2388788197 2.000000 0.279E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 47.922649 GB ] [ VIRT MEM : 53.072483 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33102.526953 s ] [ CPU TIME: 2343620.211374 s ] <<<<< .. .. >>>>> [ RES MEM : 45.229527 GB ] [ VIRT MEM : 50.265831 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33102.888307 s ] [ CPU TIME: 2343627.513259 s ] <<<<< .. * Energy of state 1 -154.2862804660209 * S^2 of state 1 0.4928063049029109E-10 * Energy of state 2 -154.2388788196815 * S^2 of state 2 2.000000005589300 * Saved determinants 2510286 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.122699 0.8907107 # Total weight 1.122699 1.768184 .. >>>>> [ RES MEM : 44.792084 GB ] [ VIRT MEM : 49.824406 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33163.932368 s ] [ CPU TIME: 2344400.033691 s ] <<<<< .. * Number of generators 2461575 .. >>>>> [ RES MEM : 44.792084 GB ] [ VIRT MEM : 49.824406 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33163.938037 s ] [ CPU TIME: 2344400.435797 s ] <<<<< .. * Number of selectors 2461575 * Number of comb teeth 100 * pt2_n_tasks_max 247 * PT2 Energy denominator -154.2862804660209 * PT2 Energy denominator -154.2388788196815 .. >>>>> [ RES MEM : 46.640675 GB ] [ VIRT MEM : 51.666252 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33167.216487 s ] [ CPU TIME: 2344532.014990 s ] <<<<< .. * Number of generators 671501 .. >>>>> [ RES MEM : 46.640675 GB ] [ VIRT MEM : 51.666252 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33167.218121 s ] [ CPU TIME: 2344532.016565 s ] <<<<< .. * Number of selectors 671501 * Number of comb teeth 100 * pt2_n_tasks_max 68 * Number of tasks 745862 * Number of fragmented tasks 7323 * Number of threads for PT2 72 * Memory (Gb) 60.53272832285613 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3910449690 0.266E-03 0.6346740273 0.0187165813 1646.1588 4 -154.3919387299 0.914E-03 0.6392704314 0.0189099274 1996.4368 5 -154.3917746186 0.676E-03 0.6385218464 0.0188814282 2024.5048 6 -154.3910974001 0.946E-03 0.6354549414 0.0187250069 2350.8340 7 -154.3912381929 0.806E-03 0.6355694684 0.0187692522 2448.8378 8 -154.3909235930 0.766E-03 0.6336185679 0.0187130884 2675.0235 9 -154.3909920695 0.673E-03 0.6349555774 0.0187043066 2802.9078 11 -154.3905715974 0.674E-03 0.6328044426 0.0186206191 3003.3858 12 -154.3908490860 0.658E-03 0.6347168335 0.0186615509 3569.8787 18 -154.3912443039 0.518E-03 0.6374612626 0.0187112602 3701.1660 19 -154.3910730775 0.507E-03 0.6368217973 0.0186689713 3861.0824 20 -154.3910192031 0.484E-03 0.6367670772 0.0186513060 4160.7728 24 -154.3909853096 0.412E-03 0.6371591334 0.0186280221 4220.2588 27 -154.3909342349 0.387E-03 0.6368390753 0.0186155920 4466.7299 28 -154.3910392908 0.387E-03 0.6375594179 0.0186305087 4551.8288 29 -154.3911084341 0.374E-03 0.6379869861 0.0186438545 4750.5299 30 -154.3910651625 0.364E-03 0.6376803395 0.0186380808 4894.4509 32 -154.3909620699 0.353E-03 0.6369270337 0.0186213865 4932.1819 33 -154.3909881144 0.343E-03 0.6373829914 0.0186201467 5372.0528 39 -154.3911212421 0.314E-03 0.6376901333 0.0186573034 5553.2653 41 -154.3910275076 0.289E-03 0.6371901557 0.0186395828 5675.1600 42 -154.3909719395 0.287E-03 0.6368313056 0.0186304115 5719.1176 43 -154.3909879818 0.288E-03 0.6369082086 0.0186332903 5826.4330 44 -154.3909682031 0.282E-03 0.6368920776 0.0186271238 5885.8519 46 -154.3909898451 0.282E-03 0.6369522909 0.0186319766 6146.9841 49 -154.3907965775 0.286E-03 0.6356776011 0.0186006832 6235.0835 51 -154.3907994369 0.283E-03 0.6357257523 0.0186010458 6352.3361 54 -154.3908393101 0.266E-03 0.6356944812 0.0186146682 6426.6448 56 -154.3908595587 0.257E-03 0.6357421152 0.0186211353 6469.6580 58 -154.3907951138 0.260E-03 0.6352796994 0.0186107754 6482.9322 59 -154.3907828334 0.263E-03 0.6353299290 0.0186057860 6645.1691 60 -154.3908076167 0.260E-03 0.6355773271 0.0186070489 6663.7369 61 -154.3908237649 0.256E-03 0.6356912270 0.0186085971 6751.8058 62 -154.3908773295 0.253E-03 0.6362021897 0.0186134988 6766.8660 67 -154.3908177501 0.241E-03 0.6358694683 0.0186015235 6792.8400 68 -154.3908070530 0.238E-03 0.6357193814 0.0186015249 6870.9775 69 -154.3908237184 0.235E-03 0.6358748006 0.0186032816 6961.2810 70 -154.3908620089 0.235E-03 0.6361781873 0.0186074799 7089.7298 71 -154.3908363456 0.231E-03 0.6359837819 0.0186044086 7150.0560 73 -154.3907846734 0.230E-03 0.6356385732 0.0185955210 7152.4038 74 -154.3908536980 0.237E-03 0.6361075238 0.0186061284 7356.4803 76 -154.3907993440 0.232E-03 0.6358352863 0.0185957995 7372.9790 78 -154.3908357551 0.228E-03 0.6361031187 0.0186008933 7501.2127 81 -154.3908190679 0.218E-03 0.6361993987 0.0185923119 7576.5309 82 -154.3908108939 0.216E-03 0.6361128255 0.0185914952 7640.6780 83 -154.3908209794 0.213E-03 0.6361178148 0.0185943543 7763.2970 85 -154.3908626807 0.210E-03 0.6363326250 0.0186021534 7820.1608 87 -154.3909250062 0.212E-03 0.6366225587 0.0186151794 7830.1129 89 -154.3909269969 0.208E-03 0.6367196601 0.0186134215 7845.2355 90 -154.3909001978 0.207E-03 0.6365634360 0.0186089507 7894.6188 91 -154.3908988912 0.206E-03 0.6365759244 0.0186078046 7964.3503 93 -154.3909109141 0.202E-03 0.6367492650 0.0186078606 8079.0553 95 -154.3908908568 0.202E-03 0.6365506831 0.0186063442 8540.6035 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 48.057087 GB ] [ VIRT MEM : 53.112476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 41717.066067 s ] [ CPU TIME: 2955735.813755 s ] <<<<< .. * Number of generators 1794990 .. >>>>> [ RES MEM : 48.057087 GB ] [ VIRT MEM : 53.112476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 41717.070131 s ] [ CPU TIME: 2955735.817754 s ] <<<<< .. * Number of selectors 1794990 * Number of comb teeth 100 * pt2_n_tasks_max 180 * Number of tasks 2060542 * Number of fragmented tasks 13334 * Number of threads for PT2 72 * Memory (Gb) 60.59256922192871 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3380373351 0.171E-02 0.6172995299 0.0171957904 3527.0810 4 -154.3389068398 0.149E-02 0.6218029574 0.0173438566 3795.9528 6 -154.3390821940 0.989E-03 0.6225962086 0.0173755083 3797.1437 7 -154.3389950507 0.833E-03 0.6212959947 0.0173780700 4656.5107 9 -154.3383996943 0.753E-03 0.6172356877 0.0172909709 4691.2998 10 -154.3382087321 0.699E-03 0.6156093700 0.0172692283 4707.1960 12 -154.3378436583 0.630E-03 0.6132780297 0.0172086547 4916.8201 13 -154.3376930636 0.580E-03 0.6125614528 0.0171781166 5245.7950 14 -154.3374763927 0.580E-03 0.6111715898 0.0171411224 5967.8167 18 -154.3376602020 0.467E-03 0.6123752999 0.0171716319 6177.0689 19 -154.3377770507 0.446E-03 0.6131203041 0.0171887132 6491.4327 22 -154.3379948594 0.403E-03 0.6145087818 0.0172224761 7227.7166 27 -154.3381882586 0.392E-03 0.6155587974 0.0172563355 7615.7640 28 -154.3380523659 0.401E-03 0.6147385875 0.0172326205 7754.9638 29 -154.3379471728 0.402E-03 0.6139922663 0.0172181296 8734.7328 35 -154.3379568014 0.344E-03 0.6139308923 0.0172247255 9465.8639 36 -154.3379925875 0.336E-03 0.6139695814 0.0172351152 9514.6527 38 -154.3379061056 0.324E-03 0.6134159263 0.0172220934 9562.4632 40 -154.3377774068 0.323E-03 0.6125913083 0.0172015950 10218.1378 41 -154.3376936472 0.326E-03 0.6121369391 0.0171860805 10303.8918 44 -154.3378370069 0.321E-03 0.6132978050 0.0172041851 10349.6629 47 -154.3377801762 0.308E-03 0.6131612917 0.0171904062 10605.0690 51 -154.3378564488 0.303E-03 0.6138673224 0.0171973054 10811.5828 53 -154.3378421088 0.292E-03 0.6138325978 0.0171941535 11044.6870 55 -154.3378870551 0.287E-03 0.6140962696 0.0172023645 11052.4498 56 -154.3378214356 0.289E-03 0.6136999835 0.0171909987 11125.4929 58 -154.3377425013 0.280E-03 0.6131316396 0.0171784632 11993.2642 59 -154.3376743668 0.284E-03 0.6127225219 0.0171672146 12124.7826 65 -154.3376906003 0.287E-03 0.6130112162 0.0171645871 12219.1518 68 -154.3376462113 0.271E-03 0.6126749019 0.0171588496 12260.6807 71 -154.3376183537 0.260E-03 0.6124856795 0.0171539939 12511.0868 73 -154.3376327563 0.253E-03 0.6124841209 0.0171574906 12988.7759 78 -154.3376654669 0.244E-03 0.6128402488 0.0171603582 13319.6728 80 -154.3376449555 0.240E-03 0.6127002778 0.0171579960 13346.3712 82 -154.3375789065 0.239E-03 0.6123488666 0.0171457240 13353.2627 83 -154.3375700474 0.236E-03 0.6122985211 0.0171444824 13370.7380 85 -154.3375656796 0.232E-03 0.6122283068 0.0171450029 13438.5627 86 -154.3375589232 0.229E-03 0.6121877953 0.0171438276 13499.4630 87 -154.3375776656 0.227E-03 0.6123415535 0.0171461721 14191.8167 91 -154.3375887542 0.218E-03 0.6123501364 0.0171495843 14473.3158 95 -154.3375782209 0.213E-03 0.6122920011 0.0171463272 14866.1301 107 -154.3376324482 0.182E-03 0.6124633371 0.0171605181 14965.5527 108 -154.3376042615 0.183E-03 0.6122470181 0.0171565254 14973.4858 111 -154.3375858353 0.181E-03 0.6121394440 0.0171534970 15033.4017 112 -154.3376043353 0.180E-03 0.6121789542 0.0171585168 15121.6816 114 -154.3376665612 0.179E-03 0.6125439522 0.0171691827 15124.7230 ========== ================= =========== =============== =============== ================= n_d = 3550080 Using pt2-matching weight in selection # PT2 weight 1.122699 0.8907107 # Total weight 1.122699 1.768184 .. >>>>> [ RES MEM : 46.273071 GB ] [ VIRT MEM : 50.690662 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56858.304865 s ] [ CPU TIME: 4040735.820296 s ] <<<<< .. * Number of generators 2461575 .. >>>>> [ RES MEM : 46.273071 GB ] [ VIRT MEM : 50.690662 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56858.310562 s ] [ CPU TIME: 4040736.224237 s ] <<<<< .. * Number of selectors 2461575 * Number of comb teeth 100 * pt2_n_tasks_max 247 Using pt2-matching weight in selection # PT2 weight 1.269669 0.7876071 # Total weight 1.269669 1.563509 * Correlation ratio 0.8516037886245477 Summary at N_det = 2510286 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.28628047 -154.23887882 # Excit. (au) 0.00000000 0.04740165 # Excit. (eV) 0.00000000 1.28986500 # PT2 -0.10461039 0.00020157 -0.09878774 0.00017909 # rPT2 -0.10269953 0.00019789 -0.09712027 0.00017607 # # E+PT2 -154.39089086 0.00020157 -154.33766656 0.00017909 # E+rPT2 -154.38897999 0.00019789 -154.33599909 0.00017607 # Excit. (au) 0.00000000 0.00028506 0.05322430 0.00026964 # Excit. (eV) 0.00000000 0.00775690 1.44830742 0.00733717 # ============ ============================= ============================= N_det = 2510286 N_states = 2 N_sop = 196565 * State 1 < S^2 > = 4.928063049029109E-011 E = -154.286280466021 Variance = 0.636550683089395 PT norm = 0.136405074029119 PT2 = -0.104610390797002 rPT2 = -0.102699528027205 E+PT2 = -154.390890856818 +/- 2.015683822906340E-004 E+rPT2 = -154.388979994048 +/- 1.978864390883108E-004 * State 2 < S^2 > = 2.00000000558930 E = -154.238878819681 Variance = 0.612543952179124 PT norm = 0.131031228041989 PT2 = -9.878774152790912E-002 rPT2 = -9.712026593602563E-002 E+PT2 = -154.337666561209 +/- 1.790915817040356E-004 E+rPT2 = -154.335999085617 +/- 1.760686272707781E-004 ----- Variational Energy difference (au | eV) Delta E = 4.740164633938093E-002 1.28986499999190 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.322429560847383E-002 1.44830741875641 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.298090843058390E-002 1.44168451372144 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.136316391778 Vee = 148.844512490690 Vecp = 0.000000000000000E+000 T = 154.166951798451 State 2 --------- Vnn = 98.8385716366158 Ven = -555.800068171474 Vee = 148.554381871875 Vecp = 0.000000000000000E+000 T = 154.168235843301 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1159 -154.39742847 -0.1343 -154.39571953 -0.1641 -154.39442409 -0.2145 -154.39263725 -0.2904 -154.39418537 -0.3901 -154.39699609 -0.6006 -154.41410421 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1109 -154.34096265 0.05646582 1.53651382 -0.1318 -154.34102303 0.05469650 1.48836825 -0.1651 -154.33994989 0.05447420 1.48231907 -0.2155 -154.34092107 0.05171618 1.40726953 -0.2857 -154.34224478 0.05194059 1.41337602 -0.3819 -154.34525291 0.05174318 1.40800410 -0.5987 -154.35029466 0.06380955 1.73634704 =========== =================== =================== =================== * Number of unique beta determinants 535767 * Number of unique alpha determinants 535767 .. >>>>> [ RES MEM : 47.967377 GB ] [ VIRT MEM : 53.745804 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58189.617877 s ] [ CPU TIME: 4130666.536474 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 6046083 * Number of threads for diagonalization 72 * Memory(Gb) 10.46342401206493 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.2862685240 0.000004 0.277E-02 -154.0913015319 2.012692 0.109E+00 2 -154.2985302403 0.000001 0.353E-03 -154.2280840345 2.000964 0.122E-01 3 -154.2989499470 0.000000 0.602E-04 -154.2461646528 2.000220 0.130E-02 4 -154.2990546622 0.000000 0.130E-04 -154.2489533467 2.000054 0.408E-03 5 -154.2990908078 0.000001 0.405E-05 -154.2497375681 2.000017 0.895E-04 6 -154.2991058511 0.000000 0.166E-05 -154.2500027128 2.000003 0.256E-04 7 -154.2991109018 0.000000 0.492E-06 -154.2500678784 2.000001 0.489E-05 8 -154.2991119424 0.000000 0.126E-06 -154.2500811596 2.000000 0.132E-05 9 -154.2991122046 0.000000 0.378E-07 -154.2500839702 2.000000 0.361E-06 10 -154.2991122971 0.000000 0.109E-07 -154.2500848875 2.000000 0.862E-07 11 -154.2991123272 0.000000 0.238E-08 -154.2500851506 2.000000 0.234E-07 12 -154.2991123329 0.000000 0.597E-09 -154.2500852159 2.000000 0.745E-08 13 -154.2991123343 0.000000 0.121E-09 -154.2500852358 2.000000 0.196E-08 14 -154.2991123347 0.000000 0.262E-10 -154.2500852415 2.000000 0.532E-09 1 -154.2991123347 0.000000 0.262E-10 -154.2500852415 2.000000 0.532E-09 2 -154.2991123348 0.000000 0.891E-11 -154.2500852427 2.000000 0.197E-09 3 -154.2991123348 0.000000 0.320E-11 -154.2500852434 2.000000 0.815E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 55.122669 GB ] [ VIRT MEM : 60.888954 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80812.409029 s ] [ CPU TIME: 5658674.253800 s ] <<<<< .. .. >>>>> [ RES MEM : 48.185463 GB ] [ VIRT MEM : 53.950462 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80813.370255 s ] [ CPU TIME: 5658681.891054 s ] <<<<< .. * Energy of state 1 -154.2991123347872 * S^2 of state 1 0.3122285482920039E-11 * Energy of state 2 -154.2500852433604 * S^2 of state 2 1.999999994105213 * Saved determinants 6046083 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.269669 0.7876071 # Total weight 1.269669 1.555511 .. >>>>> [ RES MEM : 47.359776 GB ] [ VIRT MEM : 52.168915 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80965.163174 s ] [ CPU TIME: 5660573.912934 s ] <<<<< .. * Number of generators 5925010 .. >>>>> [ RES MEM : 47.359776 GB ] [ VIRT MEM : 52.168915 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80965.176834 s ] [ CPU TIME: 5660574.881370 s ] <<<<< .. * Number of selectors 5925010 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.2991123347872 * PT2 Energy denominator -154.2500852433604 .. >>>>> [ RES MEM : 51.750191 GB ] [ VIRT MEM : 56.548832 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80972.837408 s ] [ CPU TIME: 5660804.141974 s ] <<<<< .. * Number of generators 1808533 .. >>>>> [ RES MEM : 51.750191 GB ] [ VIRT MEM : 56.548832 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80972.841557 s ] [ CPU TIME: 5660804.146060 s ] <<<<< .. * Number of selectors 1808533 * Number of comb teeth 100 * pt2_n_tasks_max 181 * Number of tasks 1968397 * Number of fragmented tasks 7918 * Number of threads for PT2 58 * Memory (Gb) 117.9234088544175 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3915776974 0.150E-02 0.5810157782 0.0159020586 3249.3109 4 -154.3920439347 0.106E-02 0.5843231303 0.0159559178 3725.0609 5 -154.3922679333 0.923E-03 0.5845905214 0.0160378992 4115.5140 6 -154.3925846771 0.784E-03 0.5872728815 0.0160725192 4322.0874 7 -154.3928098019 0.692E-03 0.5888379859 0.0160979663 5431.3783 10 -154.3919533707 0.910E-03 0.5843432356 0.0159302459 5518.8253 11 -154.3921282854 0.840E-03 0.5860115048 0.0159441661 5627.8484 12 -154.3925786165 0.859E-03 0.5877582305 0.0160472209 6449.9124 15 -154.3924971070 0.679E-03 0.5875429036 0.0160245201 6732.2572 18 -154.3924729695 0.561E-03 0.5874299216 0.0160177285 7160.8207 19 -154.3920021244 0.676E-03 0.5844717241 0.0159371700 7641.6316 20 -154.3919692359 0.641E-03 0.5844919203 0.0159290969 7806.9082 21 -154.3919183249 0.612E-03 0.5839426593 0.0159252822 8240.3335 24 -154.3917806124 0.565E-03 0.5823709338 0.0159179775 8548.5198 27 -154.3916223173 0.500E-03 0.5813551691 0.0158913136 8846.2091 28 -154.3915736293 0.484E-03 0.5809717379 0.0158842493 9454.8871 30 -154.3917138324 0.527E-03 0.5815544830 0.0159124699 9707.9403 32 -154.3917540277 0.489E-03 0.5814323471 0.0159299720 9881.3134 33 -154.3917302685 0.475E-03 0.5812021851 0.0159272775 10095.2733 34 -154.3916202293 0.465E-03 0.5804842826 0.0159089675 10291.6294 35 -154.3916112249 0.452E-03 0.5805269575 0.0159063997 10500.7445 37 -154.3915810697 0.420E-03 0.5803272700 0.0159018417 10608.6786 38 -154.3916150768 0.410E-03 0.5807432366 0.0159031031 10929.4870 41 -154.3917327576 0.382E-03 0.5814743376 0.0159206940 11321.5483 42 -154.3917642316 0.356E-03 0.5814915073 0.0159315296 11403.5250 43 -154.3917496824 0.348E-03 0.5813863576 0.0159288247 11528.2799 44 -154.3917749916 0.336E-03 0.5815434016 0.0159320572 12090.2233 46 -154.3918506357 0.333E-03 0.5817701730 0.0159502826 12644.6207 53 -154.3920419753 0.312E-03 0.5826578175 0.0159896689 13444.4078 61 -154.3919374854 0.293E-03 0.5821137219 0.0159726738 13553.9707 63 -154.3920111469 0.288E-03 0.5825004555 0.0159857026 13819.6971 69 -154.3921130888 0.261E-03 0.5829650186 0.0160071761 13834.9548 71 -154.3920357085 0.260E-03 0.5824655527 0.0159938819 14007.0206 72 -154.3920205936 0.257E-03 0.5823865426 0.0159923406 14074.3845 74 -154.3919642186 0.254E-03 0.5820856945 0.0159815961 14126.2009 75 -154.3919686693 0.249E-03 0.5820012787 0.0159859016 14213.1374 76 -154.3919265586 0.250E-03 0.5816175396 0.0159813341 14393.5274 77 -154.3919180691 0.246E-03 0.5815325646 0.0159801554 14564.1184 78 -154.3918866636 0.245E-03 0.5812599731 0.0159769598 14566.8002 79 -154.3918609003 0.244E-03 0.5809801040 0.0159755702 14656.2253 80 -154.3918545246 0.236E-03 0.5809576199 0.0159747574 14933.6239 82 -154.3918506879 0.231E-03 0.5809453970 0.0159739562 14943.4411 84 -154.3918710228 0.227E-03 0.5810024016 0.0159779946 15318.6544 87 -154.3919405007 0.232E-03 0.5812600682 0.0159938937 15417.6041 91 -154.3920164447 0.227E-03 0.5818353436 0.0160040773 15566.8514 92 -154.3920120567 0.225E-03 0.5818024884 0.0160030316 15769.1095 94 -154.3919958802 0.221E-03 0.5816884914 0.0160008942 15800.8575 96 -154.3920012010 0.219E-03 0.5818560963 0.0159976254 16108.5423 97 -154.3919895583 0.217E-03 0.5818312958 0.0159946054 16217.9467 100 -154.3919524105 0.212E-03 0.5815951662 0.0159887132 16463.8096 103 -154.3919620350 0.210E-03 0.5817945153 0.0159875091 16555.5513 104 -154.3919883384 0.209E-03 0.5819490509 0.0159920377 16566.5218 105 -154.3920270752 0.214E-03 0.5822537111 0.0159969997 16748.3463 109 -154.3920118024 0.210E-03 0.5821772478 0.0159940671 16786.6879 111 -154.3920015629 0.206E-03 0.5820857665 0.0159923974 16825.2739 112 -154.3919506653 0.205E-03 0.5816744084 0.0159866411 16856.0155 113 -154.3919295790 0.204E-03 0.5815351818 0.0159831471 17016.3031 114 -154.3919630688 0.205E-03 0.5816611736 0.0159905549 17191.3052 115 -154.3920044934 0.208E-03 0.5818599024 0.0159986961 17318.6562 118 -154.3919878096 0.199E-03 0.5817668066 0.0159958552 17323.1102 120 -154.3920054619 0.199E-03 0.5818860327 0.0159985830 17385.6137 121 -154.3919851180 0.198E-03 0.5817375396 0.0159956611 17585.6567 123 -154.3920476080 0.205E-03 0.5820266129 0.0160087855 17806.6914 124 -154.3920273941 0.204E-03 0.5819038991 0.0160052013 17874.2386 125 -154.3919997788 0.204E-03 0.5817333709 0.0160004943 18163.3031 128 -154.3919780885 0.197E-03 0.5815525985 0.0159977405 18237.7599 129 -154.3919752301 0.196E-03 0.5815453000 0.0159967950 18257.0235 131 -154.3919458231 0.195E-03 0.5814628375 0.0159894926 18522.1789 136 -154.3919386047 0.188E-03 0.5814056711 0.0159886203 18654.2013 137 -154.3919524069 0.187E-03 0.5815127787 0.0159903727 18674.7839 138 -154.3919602968 0.186E-03 0.5815487060 0.0159918090 18775.5000 140 -154.3919625315 0.182E-03 0.5815396440 0.0159922611 18802.9410 141 -154.3919626810 0.181E-03 0.5815206632 0.0159928853 18840.0194 142 -154.3919889008 0.182E-03 0.5816340086 0.0159987604 19031.4841 144 -154.3920025514 0.180E-03 0.5816959520 0.0160014716 19222.7760 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 50.815598 GB ] [ VIRT MEM : 56.694954 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100214.597461 s ] [ CPU TIME: 6772320.617397 s ] <<<<< .. * Number of generators 4127433 .. >>>>> [ RES MEM : 50.815598 GB ] [ VIRT MEM : 56.694954 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100214.606232 s ] [ CPU TIME: 6772320.626092 s ] <<<<< .. * Number of selectors 4127433 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 4608211 * Number of fragmented tasks 14016 * Number of threads for PT2 58 * Memory (Gb) 118.0443255450949 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3379102657 0.610E-03 0.5616905252 0.0147285569 5123.8526 4 -154.3386402538 0.954E-03 0.5645307479 0.0148972701 6036.3035 5 -154.3382272398 0.840E-03 0.5621355462 0.0148325400 6286.6473 6 -154.3380887008 0.692E-03 0.5605892442 0.0148302224 7086.7463 7 -154.3385756901 0.771E-03 0.5633172080 0.0149205098 7473.8898 8 -154.3382786229 0.712E-03 0.5624132900 0.0148521041 8154.0261 9 -154.3382721840 0.625E-03 0.5625844507 0.0148488544 8551.0488 11 -154.3380010271 0.563E-03 0.5604862013 0.0148195150 9026.3448 12 -154.3384313855 0.665E-03 0.5632746558 0.0148897020 9108.3195 13 -154.3384464740 0.611E-03 0.5633904531 0.0148888757 9388.9200 14 -154.3384784919 0.566E-03 0.5631686687 0.0149064918 11848.7848 18 -154.3383236157 0.478E-03 0.5622806767 0.0148831107 11945.8725 19 -154.3381364835 0.490E-03 0.5615225366 0.0148419501 12374.2483 20 -154.3382996096 0.496E-03 0.5623656506 0.0148715433 12891.9588 24 -154.3384820630 0.446E-03 0.5640916409 0.0148866574 13121.0187 27 -154.3386890957 0.510E-03 0.5655371112 0.0149167614 13509.6109 28 -154.3386762388 0.483E-03 0.5652251648 0.0149205332 14136.1749 29 -154.3388218960 0.489E-03 0.5663902631 0.0149381998 14711.7924 30 -154.3387941020 0.473E-03 0.5661182360 0.0149351410 15214.9632 32 -154.3386539311 0.448E-03 0.5653061886 0.0149110341 15659.7418 34 -154.3388413243 0.444E-03 0.5663938028 0.0149451405 16187.1976 36 -154.3388080509 0.420E-03 0.5657329204 0.0149510273 16483.5328 39 -154.3387866681 0.397E-03 0.5657354203 0.0149440042 17086.9257 41 -154.3386853397 0.384E-03 0.5647922123 0.0149347860 17532.1704 42 -154.3386415824 0.380E-03 0.5645684677 0.0149257396 18264.9597 46 -154.3385797900 0.348E-03 0.5639969485 0.0149221237 20203.2123 50 -154.3385409297 0.333E-03 0.5637240986 0.0149163141 20506.6451 53 -154.3385866168 0.314E-03 0.5640808037 0.0149201430 20587.3773 54 -154.3386469976 0.306E-03 0.5644557961 0.0149302647 20791.0830 56 -154.3386544041 0.295E-03 0.5644850098 0.0149302204 20811.1881 61 -154.3386262716 0.281E-03 0.5643799778 0.0149231082 21400.4754 63 -154.3386734768 0.277E-03 0.5646238572 0.0149319473 21534.4918 67 -154.3385814689 0.267E-03 0.5640032967 0.0149187803 22084.6368 70 -154.3385993471 0.268E-03 0.5640469478 0.0149236962 22681.8620 71 -154.3386357608 0.267E-03 0.5642527810 0.0149298185 23661.3533 77 -154.3385876620 0.265E-03 0.5639939302 0.0149204951 23666.1557 81 -154.3386542309 0.252E-03 0.5644076108 0.0149309462 23881.8728 82 -154.3386926542 0.252E-03 0.5646403068 0.0149373667 24069.1862 83 -154.3386882117 0.249E-03 0.5646847194 0.0149347171 24227.1772 84 -154.3387059831 0.247E-03 0.5647235905 0.0149395648 24267.1049 85 -154.3387095589 0.244E-03 0.5646578781 0.0149428518 24348.1040 87 -154.3387112552 0.240E-03 0.5645712483 0.0149461624 24671.8500 88 -154.3387045073 0.237E-03 0.5644851530 0.0149461109 25640.4634 91 -154.3386455896 0.233E-03 0.5641449195 0.0149348938 26566.2310 93 -154.3386224596 0.230E-03 0.5639853522 0.0149318493 27035.8806 108 -154.3385918411 0.218E-03 0.5639416098 0.0149229012 27210.8823 111 -154.3385803136 0.212E-03 0.5639343916 0.0149193155 27799.9738 116 -154.3385989671 0.204E-03 0.5639824524 0.0149240729 28378.3736 123 -154.3385934596 0.194E-03 0.5638710730 0.0149242457 28659.4291 124 -154.3385917647 0.193E-03 0.5638823113 0.0149236287 28792.3914 125 -154.3385754655 0.192E-03 0.5638266332 0.0149200868 29078.6039 126 -154.3385524906 0.192E-03 0.5636547687 0.0149169904 29400.3004 128 -154.3385189092 0.187E-03 0.5633865842 0.0149135473 29574.7147 129 -154.3385388388 0.187E-03 0.5634868615 0.0149172320 29634.5560 131 -154.3385054380 0.188E-03 0.5632979004 0.0149110374 29653.0329 132 -154.3385128578 0.186E-03 0.5633343656 0.0149121229 29739.5680 134 -154.3384930589 0.184E-03 0.5632220554 0.0149084871 30313.0651 136 -154.3384660367 0.181E-03 0.5630537274 0.0149040930 30378.6859 137 -154.3384389594 0.182E-03 0.5629045296 0.0148990050 30473.4291 138 -154.3384377340 0.181E-03 0.5629023569 0.0148986368 30680.1207 140 -154.3384299472 0.179E-03 0.5628143213 0.0148984172 30807.9444 141 -154.3384299941 0.177E-03 0.5627738632 0.0148992519 31062.2417 142 -154.3384249451 0.176E-03 0.5627519296 0.0148982668 31215.1072 143 -154.3384332128 0.177E-03 0.5627740612 0.0149003014 31230.7284 144 -154.3384349460 0.176E-03 0.5628057224 0.0149001101 31359.6178 146 -154.3384386901 0.174E-03 0.5628111644 0.0149013479 31381.3872 147 -154.3384315841 0.173E-03 0.5627492094 0.0149006381 31627.6434 ========== ================= =========== =============== =============== ================= n_d = 8550452 Using pt2-matching weight in selection # PT2 weight 1.269669 0.7876071 # Total weight 1.269669 1.555511 .. >>>>> [ RES MEM : 50.508251 GB ] [ VIRT MEM : 55.077206 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131876.087915 s ] [ CPU TIME: 8602287.592440 s ] <<<<< .. * Number of generators 5925010 .. >>>>> [ RES MEM : 50.508251 GB ] [ VIRT MEM : 55.077206 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131876.113873 s ] [ CPU TIME: 8602287.605028 s ] <<<<< .. * Number of selectors 5925010 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 1.346301 0.7427757 # Total weight 1.346301 1.466969 * Correlation ratio 0.8681887712587896 Summary at N_det = 6046083 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.29911233 -154.25008524 # Excit. (au) 0.00000000 0.04902709 # Excit. (eV) 0.00000000 1.33409563 # PT2 -0.09289022 0.00017963 -0.08838082 0.00017552 # rPT2 -0.09142725 0.00017680 -0.08708268 0.00017295 # # E+PT2 -154.39200255 0.00017963 -154.33846606 0.00017552 # E+rPT2 -154.39053958 0.00017680 -154.33716792 0.00017295 # Excit. (au) 0.00000000 0.00025403 0.05353649 0.00025115 # Excit. (eV) 0.00000000 0.00691264 1.45680266 0.00683411 # ============ ============================= ============================= N_det = 6046083 N_states = 2 N_sop = 390920 * State 1 < S^2 > = 3.122285482920039E-012 E = -154.299112334787 Variance = 0.581695951990620 PT norm = 0.126496923286651 PT2 = -9.289021665136531E-002 rPT2 = -9.142724616824746E-002 E+PT2 = -154.392002551439 +/- 1.796296688481575E-004 E+rPT2 = -154.390539580955 +/- 1.768005990828947E-004 * State 2 < S^2 > = 1.99999999410521 E = -154.250085243360 Variance = 0.562957896854312 PT norm = 0.122094029148404 PT2 = -8.838081825353811E-002 rPT2 = -8.708268091316690E-002 E+PT2 = -154.338466061614 +/- 1.755247403913360E-004 E+rPT2 = -154.337167924274 +/- 1.729466332390882E-004 ----- Variational Energy difference (au | eV) Delta E = 4.902709142675121E-002 1.33409563098300 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.353648982457843E-002 1.45680265939995 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.337165668183275E-002 1.45231731937307 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.134093799451 Vee = 148.811732216752 Vecp = 0.000000000000000E+000 T = 154.184677611296 State 2 --------- Vnn = 98.8385716366158 Ven = -555.825559504057 Vee = 148.545257485705 Vecp = 0.000000000000000E+000 T = 154.191645138376 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1027 -154.40318908 -0.1159 -154.40022920 -0.1343 -154.39784439 -0.1641 -154.39594371 -0.2145 -154.39386820 -0.2904 -154.39473098 -0.3901 -154.39699302 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0971 -154.34730837 0.05588071 1.52059216 -0.1109 -154.34372380 0.05650539 1.53759067 -0.1318 -154.34239273 0.05545166 1.50891707 -0.1651 -154.34095706 0.05498665 1.49626353 -0.2155 -154.34135290 0.05251530 1.42901463 -0.2857 -154.34232253 0.05240845 1.42610720 -0.3819 -154.34486443 0.05212859 1.41849182 =========== =================== =================== =================== * Number of unique beta determinants 1063032 * Number of unique alpha determinants 1063032 .. >>>>> [ RES MEM : 55.663387 GB ] [ VIRT MEM : 63.075260 GB ] <<<<< .. .. >>>>> [ WALL TIME: 138129.304356 s ] [ CPU TIME: 9028220.888670 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 14543795 * Number of threads for diagonalization 72 * Memory(Gb) 24.13928170874715 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.2449221870 1.995981 0.671E-02 -149.1098245280 1.689118 0.214E+05 2 -154.2572748925 1.999420 0.605E-03 -152.7350717166 0.414723 0.105E+05 3 -154.2587616135 1.999860 0.742E-04 -153.9007442654 0.042529 0.389E+00 4 -154.2589759949 1.999981 0.195E-04 -154.2558196299 0.007111 0.209E-01 5 -154.2988327892 0.001666 0.479E-02 -154.2590159108 1.999997 0.232E-05 6 -154.3079700173 0.000358 0.827E-03 -154.2590222105 1.999999 0.570E-06 7 -154.3102899875 0.000079 0.188E-03 -154.2590237361 2.000000 0.135E-06 8 -154.3108487342 0.000023 0.498E-04 -154.2590241599 2.000000 0.368E-07 9 -154.3110076970 0.000015 0.205E-04 -154.2590242667 2.000000 0.994E-08 10 -154.3110640715 0.000012 0.778E-05 -154.2590242938 2.000000 0.311E-08 11 -154.3110871856 0.000008 0.247E-05 -154.2590243020 2.000000 0.951E-09 12 -154.3110947657 0.000003 0.639E-06 -154.2590243047 2.000000 0.286E-09 13 -154.3110966665 0.000001 0.161E-06 -154.2590243055 2.000000 0.820E-10 14 -154.3110971008 0.000000 0.401E-07 -154.2590243057 2.000000 0.225E-10 1 -154.3110971008 0.000000 0.401E-07 -154.2590243057 2.000000 0.225E-10 2 -154.3110971896 0.000000 0.145E-07 -154.2590243058 2.000000 0.850E-11 3 -154.3110972332 0.000000 0.424E-08 -154.2590243058 2.000000 0.353E-11 4 -154.3110972462 0.000000 0.113E-08 -154.2590243058 2.000000 0.112E-11 5 -154.3110972496 0.000000 0.349E-09 -154.2590243058 2.000000 0.353E-12 6 -154.3110972505 0.000000 0.105E-09 -154.2590243058 2.000000 0.104E-12 7 -154.3110972508 0.000000 0.233E-10 -154.2590243058 2.000000 0.302E-13 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 73.055698 GB ] [ VIRT MEM : 80.167622 GB ] <<<<< .. .. >>>>> [ WALL TIME: 268997.692248 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 56.368378 GB ] [ VIRT MEM : 63.479130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 268999.684382 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -154.3110972507524 * S^2 of state 1 0.5906314545089573E-10 * Energy of state 2 -154.2590243058303 * S^2 of state 2 1.999999969670165 * Saved determinants 14543795 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.346301 0.7427757 # Total weight 1.346301 1.455833 .. >>>>> [ RES MEM : 54.584969 GB ] [ VIRT MEM : 59.660702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 269361.648667 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 14247442 .. >>>>> [ RES MEM : 54.584969 GB ] [ VIRT MEM : 59.660702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 269361.679750 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 14247442 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.3110972507524 * PT2 Energy denominator -154.2590243058303 .. >>>>> [ RES MEM : 64.646450 GB ] [ VIRT MEM : 69.745674 GB ] <<<<< .. .. >>>>> [ WALL TIME: 269380.222017 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 5114202 .. >>>>> [ RES MEM : 64.646450 GB ] [ VIRT MEM : 69.745674 GB ] <<<<< .. .. >>>>> [ WALL TIME: 269380.232826 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 5114202 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 5410210 * Number of fragmented tasks 8496 * Number of threads for PT2 22 * Memory (Gb) 104.0590840449184 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3924731530 0.476E-03 0.5223409274 0.0136409174 9704.7428 4 -154.3916099280 0.103E-02 0.5196615519 0.0134282242 11067.3209 5 -154.3919567129 0.891E-03 0.5226574462 0.0134730188 12364.1789 6 -154.3928790096 0.120E-02 0.5285086946 0.0136248894 13785.9602 7 -154.3936949983 0.132E-02 0.5322860695 0.0137926767 14942.6980 8 -154.3935074928 0.115E-02 0.5319839625 0.0137324784 16611.9397 9 -154.3940903251 0.118E-02 0.5349365512 0.0138480468 17935.7446 11 -154.3938313166 0.973E-03 0.5334874515 0.0137976098 18385.3615 12 -154.3938928884 0.893E-03 0.5340644560 0.0138075658 19627.7103 13 -154.3939102566 0.819E-03 0.5340326158 0.0138130854 20122.6304 14 -154.3939244152 0.757E-03 0.5344787238 0.0138074011 20855.0481 15 -154.3938571965 0.710E-03 0.5340634010 0.0137948241 21776.8903 16 -154.3941878183 0.744E-03 0.5358513143 0.0138575847 21939.9819 17 -154.3939829034 0.736E-03 0.5345722263 0.0138232205 22173.6252 18 -154.3937458630 0.734E-03 0.5329966703 0.0137851433 23229.5219 19 -154.3938384264 0.700E-03 0.5336619595 0.0137991776 24259.9927 20 -154.3938974049 0.664E-03 0.5340824654 0.0138104044 25101.5245 21 -154.3938496749 0.633E-03 0.5337125631 0.0138039170 25629.1699 22 -154.3938557144 0.603E-03 0.5337211613 0.0138045969 25822.1247 23 -154.3937780945 0.579E-03 0.5334011263 0.0137866933 26190.6012 24 -154.3936950842 0.560E-03 0.5330454978 0.0137687860 26902.8338 25 -154.3936194268 0.542E-03 0.5326710644 0.0137530281 27110.6641 26 -154.3936363767 0.528E-03 0.5327613766 0.0137546503 27415.2307 27 -154.3936676879 0.509E-03 0.5326860304 0.0137658460 28738.8410 28 -154.3935217990 0.512E-03 0.5318561862 0.0137397377 30128.6344 29 -154.3935221003 0.500E-03 0.5317064091 0.0137429720 30155.7553