Master : irene5758 Slaves : irene5773,irene5770,irene5759,irene5777,irene5775,irene5765,irene5763,irene5776,irene5772,irene5768,irene5764,irene5766,irene5774,irene5771,irene5767,irene5762,irene5769,irene5760,irene5761 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: Two-electron integrals were not saved to disk in a previous run. If the 4-index transformation takes time, you may consider killing this job and running qp_run four_idx_transform pyridine as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 14/05/2021 14:50:39 =============== Quantum Package =============== Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 Git Date : Fri Apr 23 23:57:13 2021 +0200 Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e EZFIO Dir : pyridine Task server running : tcp://10.131.12.177:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000301 s ] [ CPU TIME: 0.032083 s ] <<<<< .. * mo_num 109 MO map initialized: 17973010 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016323 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.038140 s ] [ CPU TIME: 0.267208 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.016640 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.042838 s ] [ CPU TIME: 0.867535 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016640 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.044582 s ] [ CPU TIME: 1.089674 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016640 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.046584 s ] [ CPU TIME: 1.344372 s ] <<<<< .. AO map initialized : 22247785 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016888 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.051530 s ] [ CPU TIME: 1.964874 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016888 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.052918 s ] [ CPU TIME: 2.140923 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016888 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.053793 s ] [ CPU TIME: 2.251907 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.017006 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.060050 s ] [ CPU TIME: 2.991226 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.017048 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.065380 s ] [ CPU TIME: 3.640812 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.017067 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.070699 s ] [ CPU TIME: 4.261356 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.017067 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.072266 s ] [ CPU TIME: 4.458250 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017273 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.077015 s ] [ CPU TIME: 5.055142 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.019753 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.140238 s ] [ CPU TIME: 9.272356 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019970 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.143249 s ] [ CPU TIME: 9.560195 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.020008 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.149595 s ] [ CPU TIME: 10.370772 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.020020 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.153373 s ] [ CPU TIME: 10.851244 s ] <<<<< .. .. >>>>> [ RES MEM : 0.020035 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.156603 s ] [ CPU TIME: 11.262328 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 -1.409999 C 6.000000 0.000000 1.193268 -0.698884 C 6.000000 0.000000 -1.193268 -0.698884 C 6.000000 0.000000 1.139840 0.691474 C 6.000000 0.000000 -1.139840 0.691474 N 7.000000 0.000000 0.000000 1.390566 H 1.000000 0.000000 0.000000 -2.490528 H 1.000000 0.000000 2.147235 -1.204542 H 1.000000 0.000000 -2.147235 -1.204542 H 1.000000 0.000000 2.053520 1.271833 H 1.000000 0.000000 -2.053520 1.271833 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0797 Angstrom Sorting the map AO integrals provided: Size of AO map : 137.946691513062 MB Number of AO integrals : 11682772 cpu time : 364.221563000000 s wall time : 3.43408989906311 s ( x 106.060578990482 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.179554 GB ] [ VIRT MEM : 8.970745 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.482630 s ] [ CPU TIME: 365.612865 s ] <<<<< .. Read mo_coef Buffers : 44.88361 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 1.299553 GB ] [ VIRT MEM : 13.241768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.175800 s ] [ CPU TIME: 433.690158 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 1.299553 GB ] [ VIRT MEM : 13.241768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.199078 s ] [ CPU TIME: 436.347511 s ] <<<<< .. 9.565217 % in 3.07663989067078 s 77.8944396972656 MB Molecular integrals provided: Size of MO map 164.727306365967 MB Number of MO integrals: 9449510 cpu time : 440.223075000000 s wall time : 4.37867784500122 s ( x 100.537899928529 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.697983 GB ] [ VIRT MEM : 9.605652 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.861622 s ] [ CPU TIME: 806.065200 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.697983 GB ] [ VIRT MEM : 9.605652 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.863023 s ] [ CPU TIME: 806.243864 s ] <<<<< .. * mo_label Natural * Number of determinants 41943040 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.697983 GB ] [ VIRT MEM : 9.605652 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.866974 s ] [ CPU TIME: 806.747085 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.698151 GB ] [ VIRT MEM : 9.605652 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.867727 s ] [ CPU TIME: 806.843116 s ] <<<<< .. * Dimension of the psi arrays 41943040 Starting slaves Read psi_det .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 3.207966 GB ] [ VIRT MEM : 12.355659 GB ] <<<<< .. .. >>>>> [ WALL TIME: 170.172199 s ] [ CPU TIME: 2480.241025 s ] <<<<< .. Read psi_coef 41943040 1 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 3.832668 GB ] [ VIRT MEM : 13.043167 GB ] <<<<< .. .. >>>>> [ WALL TIME: 203.029669 s ] [ CPU TIME: 2888.997967 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 3.832668 GB ] [ VIRT MEM : 13.043167 GB ] <<<<< .. .. >>>>> [ WALL TIME: 203.031830 s ] [ CPU TIME: 2888.998240 s ] <<<<< .. .. >>>>> [ RES MEM : 3.832668 GB ] [ VIRT MEM : 13.043167 GB ] <<<<< .. .. >>>>> [ WALL TIME: 203.032582 s ] [ CPU TIME: 2888.998490 s ] <<<<< .. Read n_states_diag * Number of unique alpha determinants 1372432 * Number of unique beta determinants 1372521 .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 11.215065 GB ] [ VIRT MEM : 24.828579 GB ] <<<<< .. .. >>>>> [ WALL TIME: 220.945610 s ] [ CPU TIME: 4385.239148 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 11.215065 GB ] [ VIRT MEM : 24.828579 GB ] <<<<< .. .. >>>>> [ WALL TIME: 220.946542 s ] [ CPU TIME: 4385.343055 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 11.215080 GB ] [ VIRT MEM : 24.828583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 220.951673 s ] [ CPU TIME: 4385.897668 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 11.226566 GB ] [ VIRT MEM : 24.888710 GB ] <<<<< .. .. >>>>> [ WALL TIME: 221.052680 s ] [ CPU TIME: 4398.548792 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 11.226707 GB ] [ VIRT MEM : 24.888710 GB ] <<<<< .. .. >>>>> [ WALL TIME: 221.096932 s ] [ CPU TIME: 4404.215370 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 11.226707 GB ] [ VIRT MEM : 24.888710 GB ] <<<<< .. .. >>>>> [ WALL TIME: 221.097743 s ] [ CPU TIME: 4404.318308 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 11.228966 GB ] [ VIRT MEM : 24.888710 GB ] <<<<< .. .. >>>>> [ WALL TIME: 221.143599 s ] [ CPU TIME: 4410.187978 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 13.392437 GB ] [ VIRT MEM : 27.207592 GB ] <<<<< .. .. >>>>> [ WALL TIME: 653.024660 s ] [ CPU TIME: 47890.603550 s ] <<<<< .. .. >>>>> [ RES MEM : 13.392437 GB ] [ VIRT MEM : 27.207592 GB ] <<<<< .. .. >>>>> [ WALL TIME: 653.024917 s ] [ CPU TIME: 47890.640214 s ] <<<<< .. * Nuclear repulsion energy 206.5219775698413 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 13.392437 GB ] [ VIRT MEM : 27.207592 GB ] <<<<< .. .. >>>>> [ WALL TIME: 653.028528 s ] [ CPU TIME: 47891.098275 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 15.736298 GB ] [ VIRT MEM : 29.789658 GB ] <<<<< .. .. >>>>> [ WALL TIME: 654.401116 s ] [ CPU TIME: 47961.972731 s ] <<<<< .. .. >>>>> [ RES MEM : 15.736416 GB ] [ VIRT MEM : 29.789658 GB ] <<<<< .. .. >>>>> [ WALL TIME: 654.485997 s ] [ CPU TIME: 47966.499144 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 16.969769 GB ] [ VIRT MEM : 31.164661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 657.233123 s ] [ CPU TIME: 48172.812563 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 16.969769 GB ] [ VIRT MEM : 31.164661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 657.294930 s ] [ CPU TIME: 48172.812936 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 16.969769 GB ] [ VIRT MEM : 31.164661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 657.317032 s ] [ CPU TIME: 48172.813204 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 16.969769 GB ] [ VIRT MEM : 31.164661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 657.325729 s ] [ CPU TIME: 48172.813537 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 16.969769 GB ] [ VIRT MEM : 31.164661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 657.342944 s ] [ CPU TIME: 48172.813829 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 16.969769 GB ] [ VIRT MEM : 31.164661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 657.349878 s ] [ CPU TIME: 48172.814186 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 16.969769 GB ] [ VIRT MEM : 31.164661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 657.352003 s ] [ CPU TIME: 48172.814479 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 16.969769 GB ] [ VIRT MEM : 31.164661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 657.352819 s ] [ CPU TIME: 48172.814731 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 16.392178 GB ] [ VIRT MEM : 29.865612 GB ] <<<<< .. .. >>>>> [ WALL TIME: 657.434375 s ] [ CPU TIME: 48177.173123 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 17.562450 GB ] [ VIRT MEM : 31.068710 GB ] <<<<< .. .. >>>>> [ WALL TIME: 657.787315 s ] [ CPU TIME: 48200.321486 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 17.860081 GB ] [ VIRT MEM : 31.412464 GB ] <<<<< .. .. >>>>> [ WALL TIME: 658.166584 s ] [ CPU TIME: 48248.809820 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 17.860081 GB ] [ VIRT MEM : 31.412464 GB ] <<<<< .. .. >>>>> [ WALL TIME: 658.198058 s ] [ CPU TIME: 48252.810057 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 17.860081 GB ] [ VIRT MEM : 31.412464 GB ] <<<<< .. .. >>>>> [ WALL TIME: 658.202017 s ] [ CPU TIME: 48253.312364 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 17.860081 GB ] [ VIRT MEM : 31.412464 GB ] <<<<< .. .. >>>>> [ WALL TIME: 658.217985 s ] [ CPU TIME: 48255.342044 s ] <<<<< .. .. >>>>> [ RES MEM : 17.860081 GB ] [ VIRT MEM : 31.412464 GB ] <<<<< .. .. >>>>> [ WALL TIME: 658.218268 s ] [ CPU TIME: 48255.376526 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 41943040 * Number of threads for diagonalization 128 * Memory(Gb) 65.95441574603319 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -247.4876731984 0.007170 0.617E-10 1 -247.4876731985 0.007170 0.196E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 45.430504 GB ] [ VIRT MEM : 89.306202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1395.197241 s ] [ CPU TIME: 121783.837960 s ] <<<<< .. .. >>>>> [ RES MEM : 18.242947 GB ] [ VIRT MEM : 32.587433 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1396.453335 s ] [ CPU TIME: 121785.090505 s ] <<<<< .. * Energy of state 1 -247.4876731985458 * S^2 of state 1 0.7169557345328695E-02 * Saved determinants 41943040 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 16.672424 GB ] [ VIRT MEM : 30.872585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1665.392619 s ] [ CPU TIME: 123570.514730 s ] <<<<< .. * Number of generators 41942982 * Number of comb teeth 100 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 18.391243 GB ] [ VIRT MEM : 32.763222 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1666.851612 s ] [ CPU TIME: 123574.399654 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 18.710293 GB ] [ VIRT MEM : 33.106976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1667.203080 s ] [ CPU TIME: 123619.352868 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 18.710293 GB ] [ VIRT MEM : 33.106976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1667.206355 s ] [ CPU TIME: 123619.771935 s ] <<<<< .. .. >>>>> [ RES MEM : 16.318604 GB ] [ VIRT MEM : 27.783871 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1679.065929 s ] [ CPU TIME: 124089.773449 s ] <<<<< .. * Number of selectors 41942982 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 21.950848 GB ] [ VIRT MEM : 33.596397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1681.435859 s ] [ CPU TIME: 124116.294169 s ] <<<<< .. * Number of core MOs 6 * pt2_n_tasks_max 870 * PT2 Energy denominator -247.4876731985458 .. >>>>> [ RES MEM : 25.869762 GB ] [ VIRT MEM : 37.818905 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1698.941966 s ] [ CPU TIME: 126043.473557 s ] <<<<< .. * Number of generators 41942982 * Number of comb teeth 100 .. >>>>> [ RES MEM : 25.869762 GB ] [ VIRT MEM : 37.818905 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1699.808930 s ] [ CPU TIME: 126044.340218 s ] <<<<< .. * Number of selectors 41942982 * pt2_n_tasks_max 870 * Number of tasks 43794540 * Number of fragmented tasks 34950 * Number of threads for PT2 128 * Memory (Gb) 69.78040489234030 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== * Number of active MOs 103 Active MOs: 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 62.603874 GB ] [ VIRT MEM : 87.972874 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1808.669119 s ] [ CPU TIME: 127749.848717 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 77.031967 GB ] [ VIRT MEM : 108.557590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1814.757076 s ] [ CPU TIME: 128508.603362 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 77.042793 GB ] [ VIRT MEM : 108.557590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1814.758133 s ] [ CPU TIME: 128508.741650 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 77.050598 GB ] [ VIRT MEM : 108.557590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1814.759047 s ] [ CPU TIME: 128508.859275 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 77.060665 GB ] [ VIRT MEM : 108.557590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1814.760174 s ] [ CPU TIME: 128509.003034 s ] <<<<< .. 3 -247.574711 0.294E-02 0.559941 0.197E-01 0.014049 0.465E-03 1517.0470 4 -247.574160 0.206E-02 0.558481 0.133E-01 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0.544021 0.474E-02 0.013522 0.135E-03 5446.8495 19 -247.572069 0.751E-03 0.546138 0.496E-02 0.013546 0.130E-03 5761.5073 20 -247.571736 0.788E-03 0.543654 0.533E-02 0.013500 0.132E-03 6112.2454 21 -247.571717 0.749E-03 0.543287 0.508E-02 0.013503 0.125E-03 6123.9818 22 -247.571783 0.717E-03 0.544120 0.491E-02 0.013505 0.119E-03 6351.5191 23 -247.572359 0.900E-03 0.547372 0.573E-02 0.013609 0.155E-03 6470.3291 24 -247.572422 0.863E-03 0.547810 0.550E-02 0.013618 0.149E-03 6621.5775 25 -247.572507 0.830E-03 0.548586 0.531E-02 0.013624 0.142E-03 6746.4688 26 -247.572437 0.800E-03 0.547968 0.514E-02 0.013619 0.137E-03 6790.8681 27 -247.572463 0.770E-03 0.547971 0.494E-02 0.013626 0.132E-03 7102.0539 28 -247.572254 0.771E-03 0.546778 0.491E-02 0.013588 0.133E-03 7382.8653 29 -247.572573 0.810E-03 0.548984 0.524E-02 0.013633 0.136E-03 7670.9204 30 -247.572863 0.837E-03 0.550664 0.533E-02 0.013685 0.142E-03 7953.1847 31 -247.573128 0.852E-03 0.552187 0.538E-02 0.013735 0.146E-03 8036.2546 32 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0.013958 0.324E-04 34001.6877 923 -247.574436 0.196E-03 0.560003 0.124E-02 0.013958 0.323E-04 34022.4191 926 -247.574418 0.196E-03 0.559884 0.124E-02 0.013956 0.323E-04 34048.5176 927 -247.574406 0.196E-03 0.559805 0.125E-02 0.013954 0.323E-04 34067.8929 929 -247.574416 0.196E-03 0.559880 0.124E-02 0.013955 0.323E-04 34079.5782 931 -247.574424 0.196E-03 0.559930 0.124E-02 0.013956 0.322E-04 34110.4014 932 -247.574425 0.195E-03 0.559937 0.124E-02 0.013957 0.322E-04 34121.6374 933 -247.574417 0.195E-03 0.559879 0.124E-02 0.013956 0.322E-04 34136.1610 936 -247.574420 0.195E-03 0.559888 0.124E-02 0.013956 0.321E-04 34177.8888 937 -247.574427 0.195E-03 0.559926 0.124E-02 0.013957 0.321E-04 34212.3570 938 -247.574423 0.194E-03 0.559912 0.124E-02 0.013957 0.320E-04 34220.4196 939 -247.574423 0.194E-03 0.559912 0.123E-02 0.013957 0.320E-04 34236.2343 940 -247.574418 0.194E-03 0.559879 0.123E-02 0.013956 0.320E-04 34241.8427 942 -247.574411 0.194E-03 0.559800 0.123E-02 0.013956 0.318E-04 34256.6368 943 -247.574408 0.193E-03 0.559773 0.123E-02 0.013955 0.318E-04 34299.7771 945 -247.574409 0.193E-03 0.559774 0.123E-02 0.013956 0.318E-04 34313.2006 947 -247.574426 0.193E-03 0.559880 0.123E-02 0.013958 0.318E-04 34343.4325 948 -247.574433 0.193E-03 0.559923 0.123E-02 0.013959 0.317E-04 34350.3297 949 -247.574434 0.193E-03 0.559926 0.123E-02 0.013960 0.317E-04 34368.4139 950 -247.574435 0.193E-03 0.559931 0.122E-02 0.013960 0.317E-04 34391.0822 952 -247.574424 0.192E-03 0.559855 0.122E-02 0.013958 0.317E-04 34412.5900 953 -247.574424 0.192E-03 0.559857 0.122E-02 0.013958 0.316E-04 34423.9073 954 -247.574425 0.192E-03 0.559863 0.122E-02 0.013959 0.316E-04 34431.5758 955 -247.574427 0.192E-03 0.559886 0.122E-02 0.013959 0.316E-04 34442.9039 956 -247.574421 0.192E-03 0.559846 0.122E-02 0.013958 0.315E-04 34463.2674 957 -247.574412 0.192E-03 0.559789 0.122E-02 0.013956 0.315E-04 34486.8153 959 -247.574405 0.191E-03 0.559754 0.122E-02 0.013955 0.315E-04 34513.3530 960 -247.574396 0.191E-03 0.559704 0.122E-02 0.013953 0.315E-04 34523.7354 962 -247.574396 0.191E-03 0.559707 0.121E-02 0.013953 0.314E-04 34541.5690 965 -247.574401 0.191E-03 0.559734 0.121E-02 0.013954 0.314E-04 34566.6054 966 -247.574399 0.190E-03 0.559718 0.121E-02 0.013954 0.314E-04 34585.0919 967 -247.574399 0.190E-03 0.559720 0.121E-02 0.013954 0.313E-04 34605.2404 968 -247.574409 0.190E-03 0.559771 0.121E-02 0.013956 0.314E-04 34613.5001 970 -247.574410 0.190E-03 0.559777 0.121E-02 0.013956 0.313E-04 34635.9237 971 -247.574412 0.190E-03 0.559783 0.121E-02 0.013956 0.313E-04 34653.8683 973 -247.574419 0.189E-03 0.559820 0.120E-02 0.013958 0.312E-04 34656.5402 974 -247.574407 0.190E-03 0.559746 0.120E-02 0.013956 0.313E-04 34660.0849 975 -247.574400 0.190E-03 0.559695 0.120E-02 0.013955 0.312E-04 34696.4058 979 -247.574426 0.190E-03 0.559873 0.121E-02 0.013959 0.313E-04 34711.2495 981 -247.574425 0.189E-03 0.559864 0.120E-02 0.013959 0.312E-04 34735.4657 982 -247.574426 0.189E-03 0.559872 0.120E-02 0.013959 0.312E-04 34761.5229 984 -247.574428 0.189E-03 0.559883 0.120E-02 0.013959 0.311E-04 34781.7940 985 -247.574421 0.189E-03 0.559837 0.120E-02 0.013958 0.311E-04 34809.7720 986 -247.574417 0.189E-03 0.559810 0.120E-02 0.013957 0.311E-04 34823.9961 987 -247.574419 0.188E-03 0.559825 0.120E-02 0.013958 0.311E-04 34831.6884 988 -247.574419 0.188E-03 0.559826 0.120E-02 0.013958 0.310E-04 34855.8776 991 -247.574400 0.188E-03 0.559703 0.119E-02 0.013955 0.310E-04 34867.0268 992 -247.574402 0.188E-03 0.559723 0.119E-02 0.013955 0.310E-04 34881.9493 996 -247.574407 0.187E-03 0.559758 0.119E-02 0.013955 0.308E-04 34921.7488 998 -247.574398 0.187E-03 0.559706 0.119E-02 0.013954 0.308E-04 34937.6777 1000 -247.574400 0.187E-03 0.559718 0.118E-02 0.013954 0.307E-04 34955.6100 1003 -247.574407 0.186E-03 0.559751 0.118E-02 0.013956 0.306E-04 34988.4540 1004 -247.574396 0.186E-03 0.559678 0.118E-02 0.013954 0.307E-04 35003.2195 1008 -247.574393 0.186E-03 0.559641 0.118E-02 0.013954 0.306E-04 35026.4196 1010 -247.574384 0.185E-03 0.559587 0.118E-02 0.013952 0.306E-04 35046.7003 1012 -247.574383 0.185E-03 0.559575 0.118E-02 0.013952 0.305E-04 35052.0213 1014 -247.574374 0.185E-03 0.559539 0.117E-02 0.013951 0.305E-04 35075.7627 1018 -247.574365 0.184E-03 0.559503 0.117E-02 0.013948 0.304E-04 35109.3639 1020 -247.574358 0.184E-03 0.559465 0.117E-02 0.013947 0.303E-04 35127.9058 1021 -247.574357 0.184E-03 0.559463 0.117E-02 0.013947 0.303E-04 35150.4353 1023 -247.574342 0.184E-03 0.559359 0.117E-02 0.013945 0.303E-04 35171.4347 1024 -247.574346 0.184E-03 0.559386 0.117E-02 0.013945 0.303E-04 35175.8221 1026 -247.574338 0.184E-03 0.559349 0.117E-02 0.013944 0.303E-04 35198.4874 1027 -247.574336 0.183E-03 0.559336 0.116E-02 0.013943 0.302E-04 35208.2742 1028 -247.574334 0.183E-03 0.559320 0.116E-02 0.013943 0.302E-04 35228.4205 1030 -247.574335 0.183E-03 0.559315 0.116E-02 0.013943 0.302E-04 35246.9921 1031 -247.574336 0.183E-03 0.559330 0.116E-02 0.013944 0.302E-04 35265.0442 1034 -247.574331 0.183E-03 0.559293 0.116E-02 0.013943 0.302E-04 35282.4641 1035 -247.574322 0.183E-03 0.559239 0.116E-02 0.013941 0.302E-04 35302.5326 1039 -247.574322 0.182E-03 0.559250 0.116E-02 0.013941 0.301E-04 35319.4265 1040 -247.574324 0.182E-03 0.559265 0.116E-02 0.013941 0.300E-04 35338.9060 1042 -247.574323 0.182E-03 0.559246 0.116E-02 0.013941 0.300E-04 35347.1943 1043 -247.574329 0.182E-03 0.559283 0.116E-02 0.013942 0.300E-04 35380.3911 1045 -247.574323 0.182E-03 0.559241 0.115E-02 0.013941 0.299E-04 35402.3781 1047 -247.574333 0.181E-03 0.559305 0.115E-02 0.013943 0.299E-04 35420.0918 1049 -247.574330 0.181E-03 0.559304 0.115E-02 0.013942 0.298E-04 35437.0213 1051 -247.574326 0.181E-03 0.559264 0.115E-02 0.013942 0.298E-04 35456.6710 1053 -247.574317 0.181E-03 0.559211 0.115E-02 0.013941 0.298E-04 35476.1282 1054 -247.574315 0.180E-03 0.559205 0.115E-02 0.013940 0.297E-04 35517.8653 1057 -247.574310 0.181E-03 0.559174 0.115E-02 0.013939 0.298E-04 35521.1015 1060 -247.574303 0.181E-03 0.559132 0.115E-02 0.013938 0.298E-04 35553.4755 1061 -247.574297 0.180E-03 0.559084 0.115E-02 0.013937 0.297E-04 35575.0594 1064 -247.574298 0.180E-03 0.559096 0.114E-02 0.013937 0.297E-04 35592.2735 1066 -247.574300 0.180E-03 0.559108 0.114E-02 0.013938 0.297E-04 35609.3392 1067 -247.574304 0.180E-03 0.559136 0.114E-02 0.013938 0.296E-04 35629.3154 1068 -247.574298 0.180E-03 0.559108 0.114E-02 0.013937 0.296E-04 35644.6548 1070 -247.574291 0.179E-03 0.559062 0.114E-02 0.013936 0.296E-04 35661.6055 1071 -247.574289 0.179E-03 0.559050 0.114E-02 0.013936 0.296E-04 35674.8170 1072 -247.574308 0.180E-03 0.559163 0.114E-02 0.013939 0.297E-04 35688.5087 1073 -247.574304 0.180E-03 0.559136 0.114E-02 0.013938 0.297E-04 35694.1078 1074 -247.574310 0.179E-03 0.559191 0.114E-02 0.013939 0.296E-04 35712.2322 1075 -247.574307 0.179E-03 0.559166 0.114E-02 0.013938 0.296E-04 35725.0152 1076 -247.574304 0.179E-03 0.559146 0.114E-02 0.013938 0.295E-04 35733.4303 1077 -247.574311 0.179E-03 0.559191 0.113E-02 0.013939 0.295E-04 35772.9520 1078 -247.574311 0.179E-03 0.559186 0.113E-02 0.013939 0.295E-04 35783.3812 1080 -247.574304 0.179E-03 0.559145 0.113E-02 0.013938 0.295E-04 35802.4074 1082 -247.574318 0.180E-03 0.559240 0.114E-02 0.013940 0.296E-04 35825.4677 1085 -247.574325 0.179E-03 0.559294 0.114E-02 0.013941 0.295E-04 35838.9601 1086 -247.574339 0.180E-03 0.559382 0.114E-02 0.013943 0.296E-04 35841.3677 1088 -247.574343 0.180E-03 0.559409 0.114E-02 0.013944 0.296E-04 35854.9428 1089 -247.574349 0.180E-03 0.559445 0.114E-02 0.013945 0.296E-04 35865.8415 1091 -247.574345 0.179E-03 0.559418 0.114E-02 0.013944 0.296E-04 35897.3270 1092 -247.574342 0.179E-03 0.559391 0.114E-02 0.013944 0.295E-04 35905.5921 1093 -247.574342 0.179E-03 0.559391 0.113E-02 0.013944 0.295E-04 35919.8428 1096 -247.574352 0.179E-03 0.559447 0.113E-02 0.013946 0.295E-04 35946.1058 1097 -247.574349 0.179E-03 0.559430 0.113E-02 0.013945 0.295E-04 35956.0868 1099 -247.574354 0.179E-03 0.559472 0.113E-02 0.013946 0.294E-04 35971.3201 1100 -247.574352 0.178E-03 0.559461 0.113E-02 0.013945 0.294E-04 35982.4729 1103 -247.574359 0.178E-03 0.559500 0.113E-02 0.013947 0.294E-04 36005.2604 1105 -247.574348 0.178E-03 0.559429 0.113E-02 0.013945 0.293E-04 36025.7104 1106 -247.574344 0.178E-03 0.559403 0.113E-02 0.013944 0.293E-04 36027.1629 1107 -247.574341 0.178E-03 0.559386 0.113E-02 0.013944 0.293E-04 36037.2255 1108 -247.574348 0.178E-03 0.559431 0.113E-02 0.013945 0.293E-04 36059.5513 1110 -247.574343 0.177E-03 0.559405 0.112E-02 0.013944 0.292E-04 36072.3532 1112 -247.574334 0.177E-03 0.559348 0.112E-02 0.013942 0.292E-04 36091.4673 1117 -247.574326 0.177E-03 0.559311 0.112E-02 0.013941 0.292E-04 36132.5328 1118 -247.574332 0.177E-03 0.559344 0.112E-02 0.013942 0.292E-04 36146.6453 1119 -247.574329 0.177E-03 0.559329 0.112E-02 0.013941 0.291E-04 36161.2704 1122 -247.574324 0.177E-03 0.559274 0.112E-02 0.013941 0.291E-04 36175.7064 1123 -247.574320 0.177E-03 0.559250 0.112E-02 0.013940 0.291E-04 36203.2899 1125 -247.574323 0.176E-03 0.559282 0.112E-02 0.013940 0.291E-04 36205.8058 1127 -247.574314 0.176E-03 0.559219 0.112E-02 0.013939 0.290E-04 36246.2205 1128 -247.574315 0.176E-03 0.559225 0.112E-02 0.013939 0.290E-04 36252.4264 1129 -247.574313 0.176E-03 0.559222 0.112E-02 0.013939 0.290E-04 36262.8280 1132 -247.574317 0.176E-03 0.559238 0.111E-02 0.013940 0.289E-04 36286.1483 1133 -247.574327 0.176E-03 0.559291 0.111E-02 0.013942 0.290E-04 36299.5034 1134 -247.574323 0.176E-03 0.559265 0.111E-02 0.013941 0.290E-04 36306.5916 1138 -247.574309 0.176E-03 0.559187 0.111E-02 0.013938 0.289E-04 36328.2516 1139 -247.574310 0.175E-03 0.559196 0.111E-02 0.013938 0.289E-04 36333.9455 1141 -247.574308 0.175E-03 0.559189 0.111E-02 0.013938 0.289E-04 36349.7350 1142 -247.574319 0.175E-03 0.559251 0.111E-02 0.013940 0.289E-04 36360.2556 1144 -247.574316 0.175E-03 0.559228 0.111E-02 0.013940 0.289E-04 36379.8879 1145 -247.574318 0.175E-03 0.559246 0.111E-02 0.013940 0.289E-04 36405.9082 1147 -247.574322 0.175E-03 0.559296 0.111E-02 0.013940 0.289E-04 36418.7949 1148 -247.574319 0.175E-03 0.559274 0.111E-02 0.013939 0.289E-04 36425.0983 1149 -247.574317 0.175E-03 0.559269 0.111E-02 0.013939 0.288E-04 36435.7159 1151 -247.574311 0.175E-03 0.559235 0.111E-02 0.013938 0.288E-04 36464.4001 1152 -247.574318 0.175E-03 0.559282 0.111E-02 0.013939 0.288E-04 36470.7324 1153 -247.574316 0.174E-03 0.559265 0.110E-02 0.013939 0.288E-04 36480.2736 1154 -247.574314 0.174E-03 0.559258 0.110E-02 0.013938 0.288E-04 36489.4096 1155 -247.574312 0.174E-03 0.559245 0.110E-02 0.013938 0.287E-04 36503.5705 1156 -247.574311 0.174E-03 0.559237 0.110E-02 0.013938 0.287E-04 36529.1319 1157 -247.574319 0.174E-03 0.559281 0.110E-02 0.013939 0.287E-04 36539.9314 1159 -247.574317 0.174E-03 0.559268 0.110E-02 0.013939 0.287E-04 36549.3654 1161 -247.574315 0.174E-03 0.559266 0.110E-02 0.013939 0.287E-04 36560.3549 1163 -247.574318 0.173E-03 0.559282 0.110E-02 0.013939 0.286E-04 36577.6424 1164 -247.574317 0.173E-03 0.559278 0.110E-02 0.013939 0.286E-04 36595.7276 1165 -247.574313 0.173E-03 0.559251 0.110E-02 0.013938 0.286E-04 36607.1066 1166 -247.574308 0.173E-03 0.559216 0.110E-02 0.013938 0.286E-04 36699.9711 1175 -247.574283 0.172E-03 0.559016 0.109E-02 0.013934 0.285E-04 36701.3171 1179 -247.574278 0.172E-03 0.558994 0.109E-02 0.013934 0.284E-04 36706.2902 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.393040878484315E-002 ------- .. >>>>> [ RES MEM : 26.641911 GB ] [ VIRT MEM : 40.157455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38629.984429 s ] [ CPU TIME: 4809798.128694 s ] <<<<< .. * Number of generators 41942982 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 26.641911 GB ] [ VIRT MEM : 40.157455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38631.685601 s ] [ CPU TIME: 4809799.829362 s ] <<<<< .. * Number of selectors 41942982 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9004550959948923 Summary at N_det = 41943040 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.48767320 # PT2 -0.08658789 0.00017190 # rPT2 -0.08539825 0.00016954 # # E+PT2 -247.57426108 0.00017190 # E+rPT2 -247.57307145 0.00016954 # ============ ============================= N_det = 41943040 N_states = 1 * State 1 < S^2 > = 7.169557345328695E-003 E = -247.487673198546 Variance = 0.558897672275989 +/- 1.088563222063844E-003 PT norm = 0.118027152743948 +/- 1.201504710035363E-004 PT2 = -8.658788631858505E-002 +/- 1.719015107557433E-004 rPT2 = -8.539825373455100E-002 +/- 1.695397526954150E-004 E+PT2 = -247.574261084864 +/- 1.719015107557433E-004 E+rPT2 = -247.573071452280 +/- 1.695397526954150E-004 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 28.157257 GB ] [ VIRT MEM : 40.106499 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38655.319843 s ] [ CPU TIME: 4812471.430497 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 = 206.521977569841 Ven = -988.934203122556 Vee = 287.637294752441 Vecp = 0.000000000000000E+000 T = 247.287257601728 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 28.153549 GB ] [ VIRT MEM : 40.102764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38732.107801 s ] [ CPU TIME: 4822299.576913 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 28.153553 GB ] [ VIRT MEM : 40.102764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38732.136735 s ] [ CPU TIME: 4822303.244912 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 28.153553 GB ] [ VIRT MEM : 40.102764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38732.158691 s ] [ CPU TIME: 4822306.029260 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 28.153553 GB ] [ VIRT MEM : 40.102764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38732.192374 s ] [ CPU TIME: 4822310.285774 s ] <<<<< .. * Number of unique alpha determinants 2322159 * Number of unique beta determinants 2322213 .. >>>>> [ RES MEM : 45.139790 GB ] [ VIRT MEM : 63.055111 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40411.512250 s ] [ CPU TIME: 4983586.044262 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 83886080 * Number of threads for diagonalization 128 * Memory(Gb) 129.6892864033580 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -247.4876731985 0.007170 0.230E-02 1 -247.5002331307 0.007023 0.805E-04 2 -247.5003996643 0.006944 0.921E-05 3 -247.5004246650 0.006969 0.147E-05 4 -247.5004295575 0.006973 0.335E-06 5 -247.5004305902 0.006965 0.745E-07 6 -247.5004308137 0.006962 0.177E-07 7 -247.5004308672 0.006962 0.405E-08 8 -247.5004308795 0.006962 0.944E-09 9 -247.5004308824 0.006961 0.213E-09 10 -247.5004308830 0.006961 0.525E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 132.089989 GB ] [ VIRT MEM : 175.135300 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55660.680165 s ] [ CPU TIME: 6479313.592622 s ] <<<<< .. .. >>>>> [ RES MEM : 43.964935 GB ] [ VIRT MEM : 61.697781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55668.115077 s ] [ CPU TIME: 6479320.988994 s ] <<<<< .. * Energy of state 1 -247.5004308830241 * S^2 of state 1 0.6961267691704521E-02 * Saved determinants 83886080 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 43.957294 GB ] [ VIRT MEM : 61.697781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56640.712359 s ] [ CPU TIME: 6482970.790087 s ] <<<<< .. * Number of generators 83885986 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 41.894184 GB ] [ VIRT MEM : 55.435814 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56672.788240 s ] [ CPU TIME: 6484067.064574 s ] <<<<< .. * Number of selectors 83885986 * pt2_n_tasks_max 870 * PT2 Energy denominator -247.5004308830241 .. >>>>> [ RES MEM : 54.571308 GB ] [ VIRT MEM : 68.908306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56722.610105 s ] [ CPU TIME: 6488639.449233 s ] <<<<< .. * Number of generators 83885986 * Number of comb teeth 100 .. >>>>> [ RES MEM : 54.571308 GB ] [ VIRT MEM : 68.908306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56724.613349 s ] [ CPU TIME: 6488641.451924 s ] <<<<< .. * Number of selectors 83885986 * pt2_n_tasks_max 870 * Number of tasks 85780747 * Number of fragmented tasks 35682 * Number of threads for PT2 128 * Memory (Gb) 74.35384114913643 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== ===========