Master : irene5351 Slaves : irene5353,irene5360,irene5367,irene5357,irene5355,irene5358,irene5354,irene5356,irene5359 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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 tetrazine as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 27/05/2021 23:37:13 =============== 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 : tetrazine Task server running : tcp://10.131.9.130:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000279 s ] [ CPU TIME: 0.030387 s ] <<<<< .. * mo_num 94 MO map initialized: 9970345 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016300 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.075365 s ] [ CPU TIME: 3.918147 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.016495 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.111395 s ] [ CPU TIME: 8.494753 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016495 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.120494 s ] [ CPU TIME: 9.653244 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016495 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.200580 s ] [ CPU TIME: 19.824365 s ] <<<<< .. AO map initialized : 12753775 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016697 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.215575 s ] [ CPU TIME: 21.722614 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016697 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.216359 s ] [ CPU TIME: 21.821101 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016697 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.217070 s ] [ CPU TIME: 21.913361 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.016815 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.221351 s ] [ CPU TIME: 22.412691 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.016857 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.225700 s ] [ CPU TIME: 22.945697 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.016884 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.230935 s ] [ CPU TIME: 23.561884 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.016884 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.235224 s ] [ CPU TIME: 24.107522 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017063 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.298557 s ] [ CPU TIME: 32.141959 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.385421 s ] [ CPU TIME: 38.500230 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.388120 s ] [ CPU TIME: 38.849521 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019783 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.392977 s ] [ CPU TIME: 39.467233 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019798 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.396490 s ] [ CPU TIME: 39.914204 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019798 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.399502 s ] [ CPU TIME: 40.297140 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 1.260543 C 6.000000 0.000000 0.000000 -1.260543 N 7.000000 0.000000 1.194211 0.661330 N 7.000000 0.000000 -1.194211 0.661330 N 7.000000 0.000000 1.194211 -0.661330 N 7.000000 0.000000 -1.194211 -0.661330 H 1.000000 0.000000 0.000000 2.338174 H 1.000000 0.000000 0.000000 -2.338174 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0776 Angstrom Sorting the map AO integrals provided: Size of AO map : 73.1072196960449 MB Number of AO integrals : 6529765 cpu time : 287.732627000000 s wall time : 2.56988501548767 s ( x 111.963229975641 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.122314 GB ] [ VIRT MEM : 8.900158 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.816904 s ] [ CPU TIME: 307.599544 s ] <<<<< .. Read mo_coef Buffers : 29.37022 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.745285 GB ] [ VIRT MEM : 11.620773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.909475 s ] [ CPU TIME: 317.341142 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.745285 GB ] [ VIRT MEM : 11.620773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.934558 s ] [ CPU TIME: 320.531550 s ] <<<<< .. 12.00000 % in 2.25697898864746 s 64.4484672546387 MB Molecular integrals provided: Size of MO map 95.3821144104004 MB Number of MO integrals: 5163831 cpu time : 289.127293000000 s wall time : 3.07832002639771 s ( x 93.9237280466713 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.547493 GB ] [ VIRT MEM : 9.437168 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.901232 s ] [ CPU TIME: 603.338570 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.547493 GB ] [ VIRT MEM : 9.437168 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.969068 s ] [ CPU TIME: 611.954139 s ] <<<<< .. * mo_label Natural * Number of determinants 10485760 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.547493 GB ] [ VIRT MEM : 9.437168 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.994651 s ] [ CPU TIME: 615.204087 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.547493 GB ] [ VIRT MEM : 9.437168 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.995393 s ] [ CPU TIME: 615.296670 s ] <<<<< .. * Dimension of the psi arrays 10485760 Starting slaves Read psi_det .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 1.177608 GB ] [ VIRT MEM : 10.124676 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.213433 s ] [ CPU TIME: 1004.163852 s ] <<<<< .. Read psi_coef 10485760 1 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 1.320904 GB ] [ VIRT MEM : 10.296558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53.751444 s ] [ CPU TIME: 1106.623750 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.320904 GB ] [ VIRT MEM : 10.296558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53.752288 s ] [ CPU TIME: 1106.674059 s ] <<<<< .. .. >>>>> [ RES MEM : 1.320904 GB ] [ VIRT MEM : 10.296558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53.753172 s ] [ CPU TIME: 1106.725363 s ] <<<<< .. Read n_states_diag * Number of unique alpha determinants 495435 * Number of unique beta determinants 495340 .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 3.642078 GB ] [ VIRT MEM : 14.902275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57.910666 s ] [ CPU TIME: 1499.475493 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 3.642078 GB ] [ VIRT MEM : 14.902275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57.911534 s ] [ CPU TIME: 1499.589713 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 3.642078 GB ] [ VIRT MEM : 14.902275 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57.924382 s ] [ CPU TIME: 1501.221348 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 3.651855 GB ] [ VIRT MEM : 14.962406 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58.040751 s ] [ CPU TIME: 1515.868461 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 3.651855 GB ] [ VIRT MEM : 14.962406 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58.073555 s ] [ CPU TIME: 1520.067658 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 3.651855 GB ] [ VIRT MEM : 14.962406 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58.082249 s ] [ CPU TIME: 1521.172471 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 3.653851 GB ] [ VIRT MEM : 14.962406 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58.118277 s ] [ CPU TIME: 1525.782957 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 4.187649 GB ] [ VIRT MEM : 16.055508 GB ] <<<<< .. .. >>>>> [ WALL TIME: 99.581418 s ] [ CPU TIME: 5951.420362 s ] <<<<< .. .. >>>>> [ RES MEM : 4.187649 GB ] [ VIRT MEM : 16.055508 GB ] <<<<< .. .. >>>>> [ WALL TIME: 99.581693 s ] [ CPU TIME: 5951.462188 s ] <<<<< .. * Nuclear repulsion energy 212.8576743830178 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 4.187649 GB ] [ VIRT MEM : 16.055508 GB ] <<<<< .. .. >>>>> [ WALL TIME: 99.584319 s ] [ CPU TIME: 5951.795444 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 4.773682 GB ] [ VIRT MEM : 16.700058 GB ] <<<<< .. .. >>>>> [ WALL TIME: 99.968225 s ] [ CPU TIME: 5995.991486 s ] <<<<< .. .. >>>>> [ RES MEM : 4.773823 GB ] [ VIRT MEM : 16.700191 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.066255 s ] [ CPU TIME: 6000.157110 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.916848 s ] [ CPU TIME: 6100.013787 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.917556 s ] [ CPU TIME: 6100.107313 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.918298 s ] [ CPU TIME: 6100.203113 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.919043 s ] [ CPU TIME: 6100.297123 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.919877 s ] [ CPU TIME: 6100.403263 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.921484 s ] [ CPU TIME: 6100.606964 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.922222 s ] [ CPU TIME: 6100.702997 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.922984 s ] [ CPU TIME: 6100.798686 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 5.049839 GB ] [ VIRT MEM : 16.925720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.955798 s ] [ CPU TIME: 6103.364460 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 5.157345 GB ] [ VIRT MEM : 16.639553 GB ] <<<<< .. .. >>>>> [ WALL TIME: 101.097423 s ] [ CPU TIME: 6121.480778 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 5.234489 GB ] [ VIRT MEM : 16.725494 GB ] <<<<< .. .. >>>>> [ WALL TIME: 101.188724 s ] [ CPU TIME: 6133.168048 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 5.234489 GB ] [ VIRT MEM : 16.725494 GB ] <<<<< .. .. >>>>> [ WALL TIME: 101.189480 s ] [ CPU TIME: 6133.265538 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 5.234489 GB ] [ VIRT MEM : 16.725494 GB ] <<<<< .. .. >>>>> [ WALL TIME: 101.190221 s ] [ CPU TIME: 6133.360891 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 5.234489 GB ] [ VIRT MEM : 16.725494 GB ] <<<<< .. .. >>>>> [ WALL TIME: 101.195491 s ] [ CPU TIME: 6134.028918 s ] <<<<< .. .. >>>>> [ RES MEM : 5.234489 GB ] [ VIRT MEM : 16.725494 GB ] <<<<< .. .. >>>>> [ WALL TIME: 101.195746 s ] [ CPU TIME: 6134.063563 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10485760 * Number of threads for diagonalization 128 * Memory(Gb) 17.28814919292927 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.4556825528 0.007496 0.853E-10 1 -295.4556825531 0.007495 0.279E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 12.220276 GB ] [ VIRT MEM : 31.581776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 175.261472 s ] [ CPU TIME: 14291.639280 s ] <<<<< .. .. >>>>> [ RES MEM : 5.423344 GB ] [ VIRT MEM : 17.402069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 175.616701 s ] [ CPU TIME: 14300.117142 s ] <<<<< .. * Energy of state 1 -295.4556825530515 * S^2 of state 1 0.7495345437316150E-02 * Saved determinants 10485760 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 5.023163 GB ] [ VIRT MEM : 16.972408 GB ] <<<<< .. .. >>>>> [ WALL TIME: 237.332090 s ] [ CPU TIME: 14807.551747 s ] <<<<< .. * Number of generators 10485751 * Number of comb teeth 100 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 5.452942 GB ] [ VIRT MEM : 17.445076 GB ] <<<<< .. .. >>>>> [ WALL TIME: 237.744159 s ] [ CPU TIME: 14822.171816 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 5.537659 GB ] [ VIRT MEM : 17.531017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 237.836485 s ] [ CPU TIME: 14833.965182 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 5.537659 GB ] [ VIRT MEM : 17.531017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 237.840741 s ] [ CPU TIME: 14834.509903 s ] <<<<< .. .. >>>>> [ RES MEM : 5.100945 GB ] [ VIRT MEM : 16.154404 GB ] <<<<< .. .. >>>>> [ WALL TIME: 240.657968 s ] [ CPU TIME: 15014.652954 s ] <<<<< .. * Number of selectors 10485751 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 6.524452 GB ] [ VIRT MEM : 17.638805 GB ] <<<<< .. .. >>>>> [ WALL TIME: 241.264158 s ] [ CPU TIME: 15047.859394 s ] <<<<< .. * Number of core MOs 6 * pt2_n_tasks_max 870 * PT2 Energy denominator -295.4556825530515 .. >>>>> [ RES MEM : 7.501423 GB ] [ VIRT MEM : 18.716782 GB ] <<<<< .. .. >>>>> [ WALL TIME: 244.791432 s ] [ CPU TIME: 15466.909442 s ] <<<<< .. * Number of generators 10485751 * Number of comb teeth 100 .. >>>>> [ RES MEM : 7.501423 GB ] [ VIRT MEM : 18.716782 GB ] <<<<< .. .. >>>>> [ WALL TIME: 245.000840 s ] [ CPU TIME: 15467.118719 s ] <<<<< .. * Number of selectors 10485751 * pt2_n_tasks_max 870 * Number of tasks 11405509 * Number of fragmented tasks 17290 * Number of threads for PT2 128 * Memory (Gb) 46.03387547943741 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== * Number of active MOs 88 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 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 31.313171 GB ] [ VIRT MEM : 44.999676 GB ] <<<<< .. .. >>>>> [ WALL TIME: 271.244205 s ] [ CPU TIME: 16027.257454 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 36.601444 GB ] [ VIRT MEM : 52.692875 GB ] <<<<< .. .. >>>>> [ WALL TIME: 274.292514 s ] [ CPU TIME: 16389.687478 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 36.795132 GB ] [ VIRT MEM : 52.776875 GB ] <<<<< .. .. >>>>> [ WALL TIME: 274.359032 s ] [ CPU TIME: 16397.958242 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 36.802181 GB ] [ VIRT MEM : 52.776875 GB ] <<<<< .. .. >>>>> [ WALL TIME: 274.361558 s ] [ CPU TIME: 16398.282197 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 36.806210 GB ] [ VIRT MEM : 52.776875 GB ] <<<<< .. .. >>>>> [ WALL TIME: 274.362957 s ] [ CPU TIME: 16398.461771 s ] <<<<< .. 3 -295.550588 0.312E-02 0.661932 0.186E-01 0.014115 0.504E-03 915.2575 4 -295.549247 0.255E-02 0.652664 0.161E-01 0.013908 0.406E-03 1116.5014 5 -295.547842 0.245E-02 0.643400 0.157E-01 0.013700 0.378E-03 1272.3746 6 -295.547359 0.203E-02 0.641182 0.129E-01 0.013607 0.320E-03 1460.6454 7 -295.549699 0.298E-02 0.655144 0.181E-01 0.013999 0.490E-03 1605.1255 8 -295.550329 0.265E-02 0.657600 0.158E-01 0.014146 0.448E-03 1785.3395 9 -295.550551 0.233E-02 0.658010 0.139E-01 0.014210 0.399E-03 1965.3996 10 -295.550946 0.212E-02 0.659046 0.124E-01 0.014309 0.370E-03 1999.8881 11 -295.550877 0.191E-02 0.657651 0.113E-01 0.014323 0.334E-03 2038.5611 12 -295.550956 0.174E-02 0.658329 0.103E-01 0.014328 0.304E-03 2168.5604 13 -295.550018 0.187E-02 0.650938 0.121E-01 0.014209 0.305E-03 2219.5698 14 -295.549786 0.174E-02 0.649228 0.113E-01 0.014170 0.284E-03 2346.4755 15 -295.550192 0.167E-02 0.652493 0.110E-01 0.014220 0.269E-03 2438.2561 16 -295.550885 0.171E-02 0.657329 0.114E-01 0.014327 0.274E-03 2453.8015 17 -295.551118 0.162E-02 0.657837 0.107E-01 0.014390 0.265E-03 2487.0606 18 -295.551434 0.156E-02 0.659749 0.103E-01 0.014441 0.254E-03 2584.4622 19 -295.551195 0.150E-02 0.658670 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0.652438 0.161E-02 0.014229 0.406E-04 9702.1373 519 -295.550218 0.248E-03 0.652423 0.160E-02 0.014229 0.405E-04 9706.4910 520 -295.550240 0.248E-03 0.652562 0.161E-02 0.014232 0.406E-04 9718.1895 525 -295.550238 0.246E-03 0.652457 0.159E-02 0.014234 0.403E-04 9722.5600 528 -295.550237 0.245E-03 0.652435 0.158E-02 0.014234 0.401E-04 9749.1733 529 -295.550235 0.245E-03 0.652438 0.158E-02 0.014233 0.400E-04 9752.0889 530 -295.550235 0.244E-03 0.652420 0.157E-02 0.014233 0.399E-04 9754.9297 531 -295.550248 0.244E-03 0.652505 0.157E-02 0.014235 0.399E-04 9765.5551 534 -295.550222 0.243E-03 0.652356 0.157E-02 0.014231 0.397E-04 9796.6927 538 -295.550226 0.242E-03 0.652408 0.156E-02 0.014231 0.395E-04 9798.4036 539 -295.550220 0.241E-03 0.652361 0.156E-02 0.014230 0.394E-04 9810.0778 540 -295.550219 0.241E-03 0.652363 0.155E-02 0.014230 0.394E-04 9812.9845 544 -295.550203 0.240E-03 0.652220 0.155E-02 0.014228 0.392E-04 9836.0504 545 -295.550217 0.240E-03 0.652324 0.155E-02 0.014230 0.392E-04 9854.7975 547 -295.550215 0.240E-03 0.652306 0.155E-02 0.014230 0.392E-04 9856.3880 548 -295.550229 0.240E-03 0.652405 0.155E-02 0.014232 0.391E-04 9861.5540 552 -295.550238 0.238E-03 0.652446 0.154E-02 0.014234 0.390E-04 9882.9831 553 -295.550237 0.238E-03 0.652428 0.154E-02 0.014234 0.389E-04 9894.1052 556 -295.550259 0.238E-03 0.652596 0.154E-02 0.014236 0.388E-04 9903.0474 557 -295.550264 0.237E-03 0.652630 0.153E-02 0.014237 0.388E-04 9909.1251 559 -295.550267 0.237E-03 0.652637 0.153E-02 0.014238 0.387E-04 9930.4993 560 -295.550273 0.237E-03 0.652676 0.153E-02 0.014239 0.386E-04 9934.8690 561 -295.550261 0.237E-03 0.652608 0.153E-02 0.014237 0.387E-04 9937.9354 562 -295.550261 0.237E-03 0.652605 0.153E-02 0.014237 0.387E-04 9945.4763 563 -295.550254 0.237E-03 0.652556 0.153E-02 0.014236 0.386E-04 9955.6733 566 -295.550244 0.236E-03 0.652458 0.153E-02 0.014235 0.385E-04 9976.9460 567 -295.550248 0.236E-03 0.652501 0.152E-02 0.014235 0.384E-04 9988.8958 568 -295.550230 0.236E-03 0.652367 0.153E-02 0.014233 0.384E-04 9996.4074 569 -295.550222 0.236E-03 0.652310 0.153E-02 0.014231 0.384E-04 10002.7079 573 -295.550251 0.235E-03 0.652500 0.152E-02 0.014236 0.383E-04 10027.1220 575 -295.550257 0.234E-03 0.652535 0.151E-02 0.014237 0.382E-04 10031.2531 576 -295.550258 0.234E-03 0.652542 0.151E-02 0.014237 0.381E-04 10046.7900 577 -295.550256 0.233E-03 0.652547 0.151E-02 0.014237 0.380E-04 10050.0938 582 -295.550269 0.232E-03 0.652644 0.150E-02 0.014238 0.378E-04 10072.1997 583 -295.550273 0.231E-03 0.652652 0.150E-02 0.014239 0.377E-04 10078.7894 584 -295.550266 0.231E-03 0.652603 0.150E-02 0.014238 0.377E-04 10090.1052 585 -295.550259 0.231E-03 0.652569 0.149E-02 0.014237 0.376E-04 10095.9481 587 -295.550256 0.230E-03 0.652533 0.149E-02 0.014237 0.376E-04 10101.3021 589 -295.550239 0.231E-03 0.652415 0.150E-02 0.014235 0.377E-04 10120.7380 591 -295.550254 0.231E-03 0.652485 0.149E-02 0.014237 0.377E-04 10125.0521 592 -295.550240 0.231E-03 0.652406 0.149E-02 0.014235 0.377E-04 10130.4796 593 -295.550254 0.231E-03 0.652475 0.149E-02 0.014237 0.377E-04 10143.6579 595 -295.550268 0.230E-03 0.652567 0.149E-02 0.014240 0.376E-04 10145.4754 599 -295.550280 0.229E-03 0.652611 0.148E-02 0.014243 0.373E-04 10168.8915 600 -295.550273 0.228E-03 0.652558 0.148E-02 0.014242 0.372E-04 10171.7890 601 -295.550260 0.228E-03 0.652484 0.148E-02 0.014240 0.372E-04 10181.9548 602 -295.550255 0.228E-03 0.652457 0.147E-02 0.014239 0.372E-04 10191.7206 607 -295.550256 0.227E-03 0.652524 0.147E-02 0.014238 0.370E-04 10212.4831 608 -295.550251 0.226E-03 0.652477 0.147E-02 0.014237 0.369E-04 10225.1210 609 -295.550239 0.226E-03 0.652409 0.147E-02 0.014235 0.369E-04 10229.1347 611 -295.550260 0.226E-03 0.652530 0.146E-02 0.014239 0.369E-04 10239.1254 614 -295.550257 0.226E-03 0.652517 0.146E-02 0.014238 0.368E-04 10258.6166 616 -295.550248 0.225E-03 0.652461 0.146E-02 0.014237 0.367E-04 10265.8807 618 -295.550256 0.224E-03 0.652527 0.145E-02 0.014238 0.366E-04 10277.5800 619 -295.550242 0.224E-03 0.652446 0.145E-02 0.014235 0.366E-04 10285.7157 624 -295.550234 0.223E-03 0.652385 0.144E-02 0.014234 0.364E-04 10304.9241 625 -295.550249 0.223E-03 0.652484 0.145E-02 0.014237 0.364E-04 10321.2952 626 -295.550236 0.223E-03 0.652403 0.145E-02 0.014234 0.364E-04 10323.4676 627 -295.550236 0.223E-03 0.652405 0.144E-02 0.014234 0.364E-04 10332.9561 632 -295.550258 0.222E-03 0.652570 0.144E-02 0.014237 0.362E-04 10352.6984 633 -295.550273 0.222E-03 0.652670 0.144E-02 0.014239 0.362E-04 10363.3081 636 -295.550282 0.221E-03 0.652742 0.143E-02 0.014241 0.361E-04 10366.3292 637 -295.550285 0.221E-03 0.652765 0.143E-02 0.014241 0.360E-04 10368.9658 638 -295.550282 0.221E-03 0.652741 0.143E-02 0.014241 0.360E-04 10383.3499 642 -295.550278 0.220E-03 0.652700 0.142E-02 0.014240 0.358E-04 10398.7649 644 -295.550275 0.220E-03 0.652674 0.142E-02 0.014240 0.359E-04 10406.2307 645 -295.550280 0.219E-03 0.652651 0.142E-02 0.014242 0.358E-04 10415.8455 646 -295.550272 0.219E-03 0.652591 0.141E-02 0.014241 0.357E-04 10423.1674 651 -295.550308 0.221E-03 0.652806 0.143E-02 0.014247 0.361E-04 10430.2876 656 -295.550357 0.222E-03 0.653147 0.144E-02 0.014254 0.363E-04 10445.9581 657 -295.550370 0.222E-03 0.653234 0.144E-02 0.014256 0.363E-04 10454.1721 658 -295.550367 0.222E-03 0.653196 0.143E-02 0.014256 0.362E-04 10459.3242 659 -295.550370 0.222E-03 0.653236 0.143E-02 0.014256 0.362E-04 10463.2532 661 -295.550369 0.221E-03 0.653228 0.143E-02 0.014256 0.361E-04 10469.3471 662 -295.550391 0.222E-03 0.653352 0.143E-02 0.014260 0.363E-04 10478.0688 665 -295.550399 0.222E-03 0.653412 0.143E-02 0.014261 0.362E-04 10492.6763 667 -295.550394 0.221E-03 0.653381 0.143E-02 0.014261 0.361E-04 10501.8028 669 -295.550376 0.221E-03 0.653280 0.142E-02 0.014257 0.361E-04 10510.3170 670 -295.550373 0.221E-03 0.653247 0.142E-02 0.014257 0.360E-04 10516.5763 672 -295.550380 0.220E-03 0.653308 0.142E-02 0.014258 0.359E-04 10529.1386 678 -295.550415 0.219E-03 0.653515 0.141E-02 0.014264 0.357E-04 10539.2530 679 -295.550413 0.218E-03 0.653500 0.141E-02 0.014263 0.356E-04 10549.7942 680 -295.550416 0.218E-03 0.653511 0.141E-02 0.014264 0.356E-04 10552.6228 681 -295.550417 0.218E-03 0.653501 0.140E-02 0.014265 0.356E-04 10556.3088 682 -295.550417 0.217E-03 0.653512 0.140E-02 0.014264 0.355E-04 10564.2670 684 -295.550423 0.217E-03 0.653536 0.140E-02 0.014266 0.354E-04 10576.5250 685 -295.550424 0.216E-03 0.653540 0.140E-02 0.014266 0.354E-04 10586.4100 687 -295.550431 0.216E-03 0.653569 0.139E-02 0.014267 0.353E-04 10601.4391 689 -295.550433 0.215E-03 0.653601 0.139E-02 0.014267 0.352E-04 10604.4425 690 -295.550440 0.215E-03 0.653651 0.139E-02 0.014268 0.352E-04 10609.2660 692 -295.550440 0.215E-03 0.653652 0.138E-02 0.014268 0.351E-04 10610.9164 695 -295.550408 0.214E-03 0.653385 0.138E-02 0.014264 0.350E-04 10622.9080 698 -295.550411 0.213E-03 0.653407 0.138E-02 0.014265 0.348E-04 10634.5677 701 -295.550432 0.213E-03 0.653550 0.138E-02 0.014268 0.348E-04 10645.7895 702 -295.550436 0.213E-03 0.653565 0.138E-02 0.014269 0.348E-04 10647.0597 704 -295.550418 0.213E-03 0.653444 0.137E-02 0.014266 0.348E-04 10650.1279 706 -295.550413 0.213E-03 0.653422 0.137E-02 0.014265 0.347E-04 10652.2161 707 -295.550417 0.212E-03 0.653451 0.137E-02 0.014265 0.346E-04 10657.5921 710 -295.550419 0.212E-03 0.653477 0.137E-02 0.014265 0.346E-04 10670.0565 711 -295.550435 0.212E-03 0.653591 0.137E-02 0.014268 0.346E-04 10680.3524 713 -295.550431 0.212E-03 0.653574 0.137E-02 0.014267 0.345E-04 10694.4459 715 -295.550432 0.211E-03 0.653569 0.137E-02 0.014267 0.345E-04 10699.1257 718 -295.550409 0.211E-03 0.653400 0.136E-02 0.014264 0.344E-04 10705.8592 719 -295.550419 0.211E-03 0.653475 0.136E-02 0.014266 0.344E-04 10718.2847 720 -295.550418 0.211E-03 0.653457 0.136E-02 0.014266 0.343E-04 10726.8422 726 -295.550413 0.209E-03 0.653431 0.135E-02 0.014265 0.341E-04 10744.0228 728 -295.550395 0.209E-03 0.653304 0.135E-02 0.014262 0.341E-04 10746.5182 733 -295.550402 0.208E-03 0.653322 0.134E-02 0.014264 0.339E-04 10750.3326 734 -295.550406 0.208E-03 0.653343 0.134E-02 0.014264 0.339E-04 10752.9408 735 -295.550404 0.207E-03 0.653331 0.134E-02 0.014264 0.338E-04 10766.2570 739 -295.550387 0.207E-03 0.653213 0.134E-02 0.014262 0.338E-04 10772.9623 741 -295.550396 0.207E-03 0.653275 0.134E-02 0.014263 0.337E-04 10791.7161 743 -295.550374 0.207E-03 0.653085 0.134E-02 0.014260 0.337E-04 10794.2440 744 -295.550374 0.207E-03 0.653102 0.134E-02 0.014260 0.336E-04 10800.8206 746 -295.550361 0.206E-03 0.653020 0.133E-02 0.014258 0.336E-04 10813.3620 747 -295.550357 0.206E-03 0.652991 0.133E-02 0.014257 0.335E-04 10818.9726 751 -295.550349 0.205E-03 0.652951 0.133E-02 0.014256 0.334E-04 10836.7753 753 -295.550344 0.205E-03 0.652927 0.132E-02 0.014255 0.334E-04 10841.7487 755 -295.550341 0.205E-03 0.652916 0.132E-02 0.014254 0.333E-04 10844.8640 758 -295.550328 0.204E-03 0.652827 0.132E-02 0.014253 0.332E-04 10849.6984 761 -295.550340 0.204E-03 0.652904 0.132E-02 0.014254 0.332E-04 10862.4997 762 -295.550341 0.203E-03 0.652907 0.131E-02 0.014255 0.331E-04 10865.6867 768 -295.550361 0.202E-03 0.653032 0.131E-02 0.014258 0.330E-04 10886.6254 769 -295.550346 0.203E-03 0.652944 0.131E-02 0.014255 0.330E-04 10891.8411 770 -295.550349 0.202E-03 0.652961 0.131E-02 0.014256 0.330E-04 10897.9134 772 -295.550351 0.202E-03 0.652977 0.130E-02 0.014256 0.329E-04 10910.2259 774 -295.550341 0.201E-03 0.652906 0.130E-02 0.014255 0.328E-04 10911.8219 780 -295.550306 0.201E-03 0.652672 0.130E-02 0.014249 0.328E-04 10931.0976 781 -295.550293 0.201E-03 0.652593 0.130E-02 0.014247 0.328E-04 10935.1144 782 -295.550290 0.201E-03 0.652572 0.130E-02 0.014247 0.328E-04 10938.0156 785 -295.550285 0.201E-03 0.652527 0.130E-02 0.014246 0.327E-04 10945.0259 790 -295.550258 0.200E-03 0.652342 0.129E-02 0.014242 0.326E-04 10956.5681 792 -295.550254 0.200E-03 0.652314 0.129E-02 0.014242 0.325E-04 10958.0816 795 -295.550255 0.199E-03 0.652338 0.129E-02 0.014241 0.324E-04 10961.2358 796 -295.550250 0.199E-03 0.652312 0.129E-02 0.014240 0.324E-04 10979.3029 797 -295.550256 0.199E-03 0.652351 0.129E-02 0.014241 0.324E-04 10982.0852 798 -295.550253 0.199E-03 0.652329 0.128E-02 0.014241 0.323E-04 10985.1964 799 -295.550250 0.198E-03 0.652307 0.128E-02 0.014241 0.323E-04 10992.5462 801 -295.550255 0.198E-03 0.652334 0.128E-02 0.014241 0.322E-04 11005.0204 806 -295.550222 0.198E-03 0.652115 0.128E-02 0.014236 0.322E-04 11006.0252 807 -295.550217 0.198E-03 0.652085 0.128E-02 0.014235 0.322E-04 11011.1856 808 -295.550222 0.198E-03 0.652124 0.128E-02 0.014236 0.321E-04 11029.3862 809 -295.550223 0.197E-03 0.652132 0.128E-02 0.014236 0.321E-04 11031.9602 815 -295.550220 0.197E-03 0.652122 0.127E-02 0.014235 0.320E-04 11040.2951 818 -295.550214 0.196E-03 0.652083 0.127E-02 0.014234 0.319E-04 11058.8426 826 -295.550201 0.195E-03 0.652039 0.126E-02 0.014232 0.316E-04 11070.7377 828 -295.550212 0.194E-03 0.652105 0.126E-02 0.014233 0.316E-04 11090.0276 833 -295.550201 0.194E-03 0.652043 0.125E-02 0.014231 0.315E-04 11098.4144 835 -295.550206 0.193E-03 0.652089 0.125E-02 0.014232 0.314E-04 11107.4436 838 -295.550207 0.193E-03 0.652070 0.125E-02 0.014232 0.313E-04 11117.5664 840 -295.550213 0.192E-03 0.652122 0.124E-02 0.014233 0.312E-04 11122.6446 842 -295.550220 0.192E-03 0.652175 0.124E-02 0.014234 0.312E-04 11123.7970 843 -295.550221 0.192E-03 0.652191 0.124E-02 0.014234 0.312E-04 11125.8026 846 -295.550233 0.191E-03 0.652262 0.124E-02 0.014236 0.311E-04 11136.7437 850 -295.550226 0.191E-03 0.652212 0.123E-02 0.014235 0.310E-04 11145.7211 851 -295.550228 0.190E-03 0.652228 0.123E-02 0.014235 0.309E-04 11155.6692 857 -295.550273 0.192E-03 0.652462 0.124E-02 0.014243 0.312E-04 11164.9822 858 -295.550275 0.192E-03 0.652475 0.124E-02 0.014244 0.312E-04 11169.6364 859 -295.550275 0.192E-03 0.652477 0.124E-02 0.014244 0.311E-04 11172.4321 862 -295.550270 0.191E-03 0.652437 0.124E-02 0.014243 0.310E-04 11182.4351 864 -295.550267 0.191E-03 0.652407 0.124E-02 0.014243 0.310E-04 11184.1728 866 -295.550280 0.191E-03 0.652487 0.123E-02 0.014245 0.310E-04 11192.7895 870 -295.550287 0.190E-03 0.652520 0.123E-02 0.014246 0.309E-04 11203.2934 872 -295.550289 0.190E-03 0.652527 0.123E-02 0.014247 0.308E-04 11214.2591 876 -295.550314 0.190E-03 0.652667 0.123E-02 0.014251 0.309E-04 11217.5343 878 -295.550314 0.190E-03 0.652666 0.123E-02 0.014251 0.308E-04 11220.2719 879 -295.550316 0.190E-03 0.652687 0.123E-02 0.014251 0.308E-04 11230.5796 883 -295.550321 0.189E-03 0.652732 0.122E-02 0.014252 0.307E-04 11239.4334 884 -295.550311 0.189E-03 0.652666 0.122E-02 0.014250 0.307E-04 11260.3639 889 -295.550314 0.189E-03 0.652704 0.122E-02 0.014250 0.307E-04 11261.5451 892 -295.550333 0.190E-03 0.652809 0.123E-02 0.014254 0.309E-04 11262.9717 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.425358156418416E-002 ------- .. >>>>> [ RES MEM : 12.869392 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11549.683941 s ] [ CPU TIME: 1452516.899808 s ] <<<<< .. * Number of generators 10485751 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 12.869392 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11549.916271 s ] [ CPU TIME: 1452517.132008 s ] <<<<< .. * Number of selectors 10485751 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9000062070799715 Summary at N_det = 10485760 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.45568255 # PT2 -0.09465032 0.00018989 # rPT2 -0.09332017 0.00018722 # # E+PT2 -295.55033287 0.00018989 # E+rPT2 -295.54900273 0.00018722 # ============ ============================= N_det = 10485760 N_states = 1 * State 1 < S^2 > = 7.495345437316150E-003 E = -295.455682553051 Variance = 0.652808965601683 +/- 1.226522384551337E-003 PT norm = 0.119388364442203 +/- 1.292630935706979E-004 PT2 = -9.465031901660065E-002 +/- 1.898851075538932E-004 rPT2 = -9.332017232872938E-002 +/- 1.872166004689399E-004 E+PT2 = -295.550332872068 +/- 1.898851075538932E-004 E+rPT2 = -295.549002725380 +/- 1.872166004689399E-004 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 13.260044 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11553.639142 s ] [ CPU TIME: 1452912.678529 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 = 212.857674383018 Ven = -1115.80440999837 Vee = 312.316160256870 Vecp = 0.000000000000000E+000 T = 295.174892805430 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 13.260071 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11558.141928 s ] [ CPU TIME: 1453488.791828 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 13.260075 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11558.155274 s ] [ CPU TIME: 1453490.483340 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 13.260075 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11558.173656 s ] [ CPU TIME: 1453492.811718 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 13.260075 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11558.228255 s ] [ CPU TIME: 1453499.725470 s ] <<<<< .. * Number of unique alpha determinants 841680 * Number of unique beta determinants 842064 * Saved determinants 20971520 .. >>>>> [ RES MEM : 11.989037 GB ] [ VIRT MEM : 25.274914 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11871.788644 s ] [ CPU TIME: 1474478.787461 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20971520 * Number of threads for diagonalization 128 * Memory(Gb) 33.79508194699883 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.4556825530 0.007495 0.238E-02 1 -295.4694180485 0.007219 0.117E-03 2 -295.4696334045 0.007159 0.113E-04 3 -295.4696685769 0.007195 0.257E-05 4 -295.4696769569 0.007188 0.701E-06 5 -295.4696791344 0.007171 0.191E-06 6 -295.4696797420 0.007158 0.522E-07 7 -295.4696799100 0.007151 0.142E-07 8 -295.4696799523 0.007148 0.394E-08 9 -295.4696799644 0.007146 0.115E-08 10 -295.4696799682 0.007145 0.317E-09 11 -295.4696799692 0.007145 0.757E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 34.849148 GB ] [ VIRT MEM : 53.450699 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13635.295715 s ] [ CPU TIME: 1660535.332829 s ] <<<<< .. .. >>>>> [ RES MEM : 11.880341 GB ] [ VIRT MEM : 25.091305 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13637.307758 s ] [ CPU TIME: 1660537.718725 s ] <<<<< .. * Energy of state 1 -295.4696799692435 * S^2 of state 1 0.7145139020464182E-02 * Saved determinants 20971520 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 11.867905 GB ] [ VIRT MEM : 25.091305 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13760.412731 s ] [ CPU TIME: 1661492.211888 s ] <<<<< .. * Number of generators 20971504 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 11.789631 GB ] [ VIRT MEM : 24.024410 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13767.034485 s ] [ CPU TIME: 1661838.381704 s ] <<<<< .. * Number of selectors 20971504 * pt2_n_tasks_max 870 * PT2 Energy denominator -295.4696799692435 .. >>>>> [ RES MEM : 15.080956 GB ] [ VIRT MEM : 27.543789 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13778.870240 s ] [ CPU TIME: 1663069.638719 s ] <<<<< .. * Number of generators 20971504 * Number of comb teeth 100 .. >>>>> [ RES MEM : 15.080956 GB ] [ VIRT MEM : 27.543789 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13779.218358 s ] [ CPU TIME: 1663069.986636 s ] <<<<< .. * Number of selectors 20971504 * pt2_n_tasks_max 870 * Number of tasks 21889462 * Number of fragmented tasks 17466 * Number of threads for PT2 128 * Memory (Gb) 47.17723461270332 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.543313 0.330E-02 0.522364 0.282E-01 0.010773 0.390E-03 1814.2930 4 -295.545711 0.344E-02 0.540587 0.275E-01 0.011104 0.447E-03 2218.1245 5 -295.545131 0.267E-02 0.535311 0.216E-01 0.011050 0.343E-03 2593.9469 6 -295.545098 0.215E-02 0.535348 0.174E-01 0.011034 0.276E-03 2951.9215 7 -295.546233 0.216E-02 0.544717 0.175E-01 0.011168 0.270E-03 3239.3756 8 -295.547154 0.209E-02 0.550723 0.163E-01 0.011306 0.273E-03 3606.0669 9 -295.548206 0.213E-02 0.557839 0.161E-01 0.011470 0.293E-03 3918.3514 10 -295.548571 0.193E-02 0.561523 0.148E-01 0.011499 0.262E-03 3972.6552 11 -295.549486 0.198E-02 0.568429 0.152E-01 0.011621 0.268E-03 4046.8962 12 -295.549159 0.183E-02 0.566211 0.140E-01 0.011574 0.249E-03 4324.1539 13 -295.549407 0.170E-02 0.567465 0.129E-01 0.011619 0.233E-03 4402.6239 14 -295.549700 0.160E-02 0.570123 0.122E-01 0.011650 0.218E-03 4592.8095 15 -295.549924 0.151E-02 0.571820 0.115E-01 0.011680 0.205E-03 4770.5771 16 -295.550943 0.175E-02 0.578121 0.125E-01 0.011847 0.256E-03 4787.4307 17 -295.551047 0.164E-02 0.578320 0.117E-01 0.011875 0.242E-03 4867.0781 18 -295.550627 0.161E-02 0.575319 0.115E-01 0.011815 0.236E-03 5028.0878 19 -295.550487 0.153E-02 0.574028 0.109E-01 0.011801 0.224E-03 5293.6177 20 -295.550471 0.145E-02 0.574212 0.103E-01 0.011793 0.212E-03 5551.5763 21 -295.550440 0.138E-02 0.574500 0.983E-02 0.011781 0.202E-03 5595.9259 22 -295.550829 0.137E-02 0.577012 0.972E-02 0.011843 0.203E-03 5728.1232 23 -295.551116 0.134E-02 0.578109 0.935E-02 0.011903 0.203E-03 5796.9226 24 -295.551158 0.128E-02 0.578756 0.897E-02 0.011902 0.194E-03 5951.9302 25 -295.551252 0.123E-02 0.579603 0.864E-02 0.011911 0.186E-03 6023.7914 26 -295.551430 0.120E-02 0.580763 0.838E-02 0.011941 0.181E-03 6075.9662 27 -295.551446 0.115E-02 0.581035 0.806E-02 0.011938 0.175E-03 6299.5677 28 -295.551456 0.111E-02 0.581027 0.777E-02 0.011942 0.168E-03 6516.1447 29 -295.551686 0.110E-02 0.582806 0.770E-02 0.011971 0.165E-03 6700.9632 30 -295.551596 0.106E-02 0.582411 0.745E-02 0.011952 0.161E-03 6896.9154 31 -295.551304 0.107E-02 0.580518 0.745E-02 0.011906 0.162E-03 6958.4831 32 -295.551760 0.113E-02 0.583195 0.772E-02 0.011985 0.176E-03 7135.9863 33 -295.551668 0.110E-02 0.582380 0.753E-02 0.011977 0.171E-03 7217.6726 34 -295.551962 0.111E-02 0.584692 0.766E-02 0.012015 0.171E-03 7428.9935 35 -295.551852 0.108E-02 0.583986 0.747E-02 0.011997 0.167E-03 7512.9518 36 -295.552038 0.107E-02 0.584869 0.732E-02 0.012033 0.166E-03 7589.2141 37 -295.551800 0.107E-02 0.583229 0.729E-02 0.011998 0.166E-03 7625.7203 38 -295.551791 0.104E-02 0.583127 0.709E-02 0.011997 0.161E-03 7673.5827 39 -295.551643 0.102E-02 0.582415 0.695E-02 0.011968 0.160E-03 7733.6616 40 -295.551495 0.101E-02 0.581787 0.680E-02 0.011939 0.159E-03 7820.2921 41 -295.551393 0.988E-03 0.581031 0.667E-02 0.011924 0.155E-03 7950.7437 42 -295.551588 0.984E-03 0.582663 0.671E-02 0.011947 0.153E-03 8097.5828 43 -295.551928 0.102E-02 0.584666 0.684E-02 0.012005 0.160E-03 8266.1543 44 -295.551731 0.101E-02 0.583402 0.680E-02 0.011973 0.160E-03 8300.0603 45 -295.551651 0.995E-03 0.582827 0.667E-02 0.011961 0.157E-03 8354.1315 46 -295.551471 0.989E-03 0.581573 0.665E-02 0.011935 0.155E-03 8398.4381 47 -295.551578 0.973E-03 0.582241 0.654E-02 0.011953 0.153E-03 8533.3193 48 -295.551492 0.956E-03 0.581792 0.642E-02 0.011937 0.150E-03 8587.9373 49 -295.551432 0.939E-03 0.581573 0.629E-02 0.011925 0.148E-03 8628.4964 50 -295.551395 0.920E-03 0.581167 0.618E-02 0.011924 0.144E-03 8724.1516 51 -295.551442 0.903E-03 0.581414 0.606E-02 0.011933 0.142E-03 8812.6136 52 -295.551531 0.889E-03 0.582004 0.597E-02 0.011946 0.140E-03 8886.2323 53 -295.551466 0.875E-03 0.581487 0.588E-02 0.011939 0.137E-03 8919.2728 54 -295.551555 0.863E-03 0.582294 0.583E-02 0.011948 0.135E-03 8993.9705 55 -295.551462 0.852E-03 0.581665 0.576E-02 0.011933 0.133E-03 9047.4695 56 -295.551609 0.851E-03 0.582499 0.573E-02 0.011958 0.133E-03 9068.1767 57 -295.551773 0.852E-03 0.583627 0.574E-02 0.011983 0.133E-03 9076.5365 58 -295.551913 0.849E-03 0.584599 0.572E-02 0.012003 0.133E-03 9170.1118 59 -295.551948 0.835E-03 0.584870 0.563E-02 0.012008 0.130E-03 9189.6177 60 -295.551852 0.827E-03 0.584284 0.557E-02 0.011992 0.129E-03 9235.1165 61 -295.551840 0.813E-03 0.584249 0.547E-02 0.011989 0.127E-03 9299.7946 62 -295.551857 0.800E-03 0.584481 0.539E-02 0.011989 0.125E-03 9322.9055 63 -295.551903 0.788E-03 0.584458 0.531E-02 0.012004 0.124E-03 9426.5572 64 -295.551836 0.779E-03 0.584043 0.524E-02 0.011994 0.122E-03 9440.8044 65 -295.551804 0.767E-03 0.583663 0.517E-02 0.011993 0.121E-03 9495.3795 66 -295.551692 0.764E-03 0.583081 0.513E-02 0.011972 0.120E-03 9503.7196 67 -295.551808 0.761E-03 0.583720 0.509E-02 0.011993 0.120E-03 9545.4781 68 -295.551761 0.752E-03 0.583361 0.503E-02 0.011986 0.119E-03 9584.3205 69 -295.551780 0.738E-03 0.583359 0.494E-02 0.011991 0.117E-03 9647.6570 70 -295.551763 0.728E-03 0.583206 0.487E-02 0.011988 0.115E-03 9667.0675 71 -295.551875 0.726E-03 0.583934 0.486E-02 0.012006 0.115E-03 9740.4378 72 -295.551757 0.726E-03 0.583119 0.486E-02 0.011989 0.114E-03 9752.8927 73 -295.551694 0.718E-03 0.582724 0.481E-02 0.011979 0.113E-03 9808.1403 74 -295.551630 0.712E-03 0.582247 0.477E-02 0.011970 0.112E-03 9875.2134 75 -295.551540 0.708E-03 0.581576 0.475E-02 0.011957 0.111E-03 9918.2900 76 -295.551490 0.699E-03 0.581369 0.469E-02 0.011948 0.110E-03 9946.1843 77 -295.551539 0.692E-03 0.581655 0.464E-02 0.011956 0.109E-03 10009.8160 78 -295.551473 0.686E-03 0.581166 0.460E-02 0.011947 0.108E-03 10062.0961 79 -295.551451 0.678E-03 0.580960 0.455E-02 0.011945 0.107E-03 10081.7785 80 -295.551311 0.684E-03 0.579903 0.461E-02 0.011926 0.107E-03 10157.3887 81 -295.551331 0.675E-03 0.580031 0.456E-02 0.011929 0.106E-03 10182.7170 82 -295.551282 0.669E-03 0.579637 0.452E-02 0.011923 0.105E-03 10237.0515 83 -295.551294 0.661E-03 0.579733 0.447E-02 0.011925 0.103E-03 10271.1647 84 -295.551257 0.654E-03 0.579641 0.441E-02 0.011917 0.102E-03 10333.7501 85 -295.551182 0.649E-03 0.579189 0.437E-02 0.011904 0.102E-03 10371.5102 86 -295.551230 0.643E-03 0.579506 0.433E-02 0.011912 0.101E-03 10438.3936 87 -295.551287 0.638E-03 0.579967 0.431E-02 0.011919 0.999E-04 10455.4558 89 -295.551246 0.630E-03 0.579831 0.424E-02 0.011910 0.988E-04 10526.7756 90 -295.551164 0.629E-03 0.579371 0.422E-02 0.011896 0.987E-04 10530.2465 91 -295.551299 0.636E-03 0.580232 0.426E-02 0.011918 0.999E-04 10585.6871 92 -295.551344 0.631E-03 0.580493 0.422E-02 0.011925 0.991E-04 10620.4482 93 -295.551352 0.624E-03 0.580458 0.418E-02 0.011928 0.981E-04 10631.4400 94 -295.551385 0.619E-03 0.580735 0.415E-02 0.011932 0.972E-04 10674.6407 95 -295.551354 0.613E-03 0.580584 0.411E-02 0.011926 0.963E-04 10687.5257 96 -295.551363 0.607E-03 0.580620 0.406E-02 0.011929 0.953E-04 10723.9439 97 -295.551341 0.601E-03 0.580384 0.403E-02 0.011927 0.943E-04 10764.0128 98 -295.551366 0.595E-03 0.580546 0.399E-02 0.011931 0.934E-04 10778.7268 100 -295.551253 0.591E-03 0.579609 0.398E-02 0.011917 0.925E-04 10812.5168 101 -295.551320 0.589E-03 0.579962 0.396E-02 0.011929 0.922E-04 10846.9600 102 -295.551364 0.585E-03 0.580357 0.394E-02 0.011934 0.914E-04 10851.1688 103 -295.551311 0.581E-03 0.580076 0.391E-02 0.011924 0.910E-04 10891.5897 104 -295.551297 0.576E-03 0.580051 0.387E-02 0.011921 0.902E-04 10944.5756 105 -295.551265 0.571E-03 0.579796 0.385E-02 0.011917 0.895E-04 10993.1695 107 -295.551396 0.569E-03 0.580555 0.383E-02 0.011939 0.893E-04 10995.2135 109 -295.551580 0.574E-03 0.581842 0.388E-02 0.011968 0.900E-04 11050.2024 110 -295.551600 0.568E-03 0.581996 0.383E-02 0.011971 0.892E-04 11081.2139 111 -295.551654 0.565E-03 0.582337 0.381E-02 0.011980 0.888E-04 11126.4003 112 -295.551714 0.563E-03 0.582679 0.379E-02 0.011990 0.886E-04 11141.2224 113 -295.551755 0.560E-03 0.583030 0.377E-02 0.011995 0.879E-04 11170.6697 114 -295.551704 0.557E-03 0.582646 0.376E-02 0.011987 0.874E-04 11213.4483 115 -295.551646 0.555E-03 0.582259 0.375E-02 0.011979 0.871E-04 11250.7093 116 -295.551563 0.557E-03 0.581688 0.376E-02 0.011966 0.873E-04 11260.6326 118 -295.551647 0.552E-03 0.582161 0.371E-02 0.011982 0.868E-04 11303.3269 120 -295.551589 0.547E-03 0.581749 0.368E-02 0.011973 0.862E-04 11350.6485 122 -295.551673 0.546E-03 0.582253 0.365E-02 0.011987 0.863E-04 11394.4655 123 -295.551644 0.542E-03 0.581981 0.363E-02 0.011984 0.857E-04 11440.3130 124 -295.551664 0.538E-03 0.582264 0.361E-02 0.011985 0.850E-04 11498.1964 125 -295.551654 0.534E-03 0.582247 0.358E-02 0.011982 0.843E-04 11529.0238 126 -295.551622 0.530E-03 0.581994 0.357E-02 0.011978 0.838E-04 11586.6912 127 -295.551680 0.530E-03 0.582380 0.356E-02 0.011987 0.836E-04 11595.0816 128 -295.551638 0.527E-03 0.582124 0.354E-02 0.011980 0.833E-04 11645.9793 129 -295.551721 0.530E-03 0.582623 0.355E-02 0.011994 0.838E-04 11657.7763 131 -295.551766 0.522E-03 0.582965 0.351E-02 0.012001 0.826E-04 11692.2050 132 -295.551761 0.518E-03 0.582955 0.348E-02 0.011999 0.820E-04 11705.7299 134 -295.551780 0.513E-03 0.583224 0.345E-02 0.011999 0.811E-04 11753.2694 135 -295.551868 0.517E-03 0.583823 0.348E-02 0.012012 0.815E-04 11780.1299 136 -295.551897 0.514E-03 0.584009 0.346E-02 0.012017 0.810E-04 11792.3385 137 -295.551945 0.512E-03 0.584301 0.345E-02 0.012025 0.808E-04 11862.5938 138 -295.551921 0.509E-03 0.584220 0.342E-02 0.012019 0.804E-04 11880.6432 139 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21730.0952 985 -295.552927 0.192E-03 0.591341 0.127E-02 0.012166 0.305E-04 21763.8107 986 -295.552937 0.192E-03 0.591404 0.127E-02 0.012168 0.305E-04 21770.3361 987 -295.552946 0.192E-03 0.591469 0.128E-02 0.012169 0.305E-04 21783.2077 994 -295.552961 0.191E-03 0.591622 0.127E-02 0.012170 0.303E-04 21802.9641 996 -295.552954 0.191E-03 0.591573 0.127E-02 0.012169 0.303E-04 21817.9085 1002 -295.552956 0.190E-03 0.591602 0.126E-02 0.012169 0.301E-04 21852.1188 1003 -295.552946 0.190E-03 0.591531 0.126E-02 0.012168 0.301E-04 21858.7784 1004 -295.552954 0.190E-03 0.591590 0.126E-02 0.012169 0.301E-04 21872.1110 1012 -295.552944 0.189E-03 0.591523 0.125E-02 0.012167 0.300E-04 21890.2492 1013 -295.552945 0.189E-03 0.591520 0.125E-02 0.012168 0.299E-04 21901.3230 1021 -295.552957 0.189E-03 0.591622 0.125E-02 0.012169 0.299E-04 21947.9386 1023 -295.552971 0.189E-03 0.591712 0.125E-02 0.012171 0.299E-04 21956.8040 1028 -295.552990 0.188E-03 0.591834 0.125E-02 0.012174 0.298E-04 21978.7744 1030 -295.552992 0.188E-03 0.591839 0.124E-02 0.012175 0.298E-04 21990.6981 1040 -295.552997 0.187E-03 0.591874 0.124E-02 0.012176 0.296E-04 22030.1574 1042 -295.552999 0.187E-03 0.591888 0.124E-02 0.012176 0.296E-04 22044.7676 1046 -295.552997 0.186E-03 0.591880 0.123E-02 0.012176 0.295E-04 22072.7370 1047 -295.553001 0.186E-03 0.591907 0.123E-02 0.012176 0.295E-04 22078.0342 1054 -295.552997 0.185E-03 0.591923 0.123E-02 0.012175 0.293E-04 22085.2041 1055 -295.553003 0.185E-03 0.591961 0.122E-02 0.012176 0.293E-04 22116.2052 1056 -295.553008 0.185E-03 0.591989 0.122E-02 0.012177 0.293E-04 22118.9259 1057 -295.553006 0.185E-03 0.591980 0.122E-02 0.012176 0.293E-04 22123.3690 1059 -295.553004 0.184E-03 0.591958 0.122E-02 0.012176 0.292E-04 22137.1969 1064 -295.552985 0.184E-03 0.591822 0.122E-02 0.012173 0.291E-04 22161.0273 1066 -295.552978 0.184E-03 0.591762 0.122E-02 0.012172 0.291E-04 22163.0747 1067 -295.552974 0.183E-03 0.591739 0.122E-02 0.012172 0.291E-04 22165.1069 1072 -295.553007 0.184E-03 0.591963 0.122E-02 0.012177 0.292E-04 22206.5519 1073 -295.553003 0.184E-03 0.591936 0.122E-02 0.012176 0.292E-04 22211.6675 1074 -295.553010 0.184E-03 0.591980 0.122E-02 0.012177 0.291E-04 22228.5471 1078 -295.553000 0.184E-03 0.591931 0.122E-02 0.012175 0.291E-04 22251.7172 1085 -295.552990 0.183E-03 0.591872 0.121E-02 0.012174 0.289E-04 22252.9020 1086 -295.552991 0.183E-03 0.591869 0.121E-02 0.012174 0.289E-04 22289.8769 1088 -295.552984 0.182E-03 0.591820 0.121E-02 0.012173 0.289E-04 22292.9277 1089 -295.552983 0.182E-03 0.591802 0.121E-02 0.012173 0.288E-04 22305.7291 1091 -295.552978 0.182E-03 0.591780 0.121E-02 0.012172 0.288E-04 22316.8010 1096 -295.552979 0.181E-03 0.591789 0.120E-02 0.012172 0.287E-04 22343.3586 1105 -295.552956 0.181E-03 0.591634 0.120E-02 0.012169 0.286E-04 22391.9182 1108 -295.552944 0.180E-03 0.591556 0.120E-02 0.012167 0.285E-04 22392.9592 1111 -295.552951 0.180E-03 0.591594 0.119E-02 0.012168 0.285E-04 22405.2777 1116 -295.552939 0.179E-03 0.591524 0.119E-02 0.012166 0.284E-04 22425.6000 1117 -295.552940 0.179E-03 0.591521 0.119E-02 0.012166 0.284E-04 22431.0325 1123 -295.552955 0.179E-03 0.591618 0.119E-02 0.012169 0.283E-04 22464.0468 1124 -295.552960 0.179E-03 0.591646 0.119E-02 0.012170 0.283E-04 22477.6468 1126 -295.552962 0.179E-03 0.591671 0.118E-02 0.012170 0.283E-04 22480.0340 1127 -295.552960 0.178E-03 0.591644 0.118E-02 0.012170 0.282E-04 22492.8147 1130 -295.552950 0.178E-03 0.591573 0.118E-02 0.012168 0.282E-04 22510.5516 1132 -295.552958 0.178E-03 0.591616 0.118E-02 0.012170 0.282E-04 22511.9015 1133 -295.552957 0.178E-03 0.591613 0.118E-02 0.012169 0.281E-04 22518.7811 1141 -295.552938 0.177E-03 0.591473 0.117E-02 0.012166 0.280E-04 22548.8087 1142 -295.552942 0.177E-03 0.591498 0.117E-02 0.012167 0.280E-04 22550.5988 1144 -295.552949 0.177E-03 0.591532 0.117E-02 0.012169 0.280E-04 22566.6153 1147 -295.552951 0.177E-03 0.591554 0.117E-02 0.012169 0.279E-04 22583.1811 1149 -295.552942 0.176E-03 0.591473 0.117E-02 0.012168 0.279E-04 22591.1100 1150 -295.552949 0.176E-03 0.591516 0.117E-02 0.012169 0.279E-04 22607.4881 1158 -295.552941 0.175E-03 0.591427 0.116E-02 0.012168 0.278E-04 22645.0820 1163 -295.552934 0.175E-03 0.591374 0.116E-02 0.012167 0.277E-04 22652.8329 1165 -295.552951 0.175E-03 0.591492 0.116E-02 0.012170 0.277E-04 22672.0086 1166 -295.552955 0.175E-03 0.591517 0.116E-02 0.012171 0.277E-04 22683.1454 1167 -295.552950 0.175E-03 0.591485 0.116E-02 0.012170 0.276E-04 22686.7000 1169 -295.552960 0.175E-03 0.591553 0.116E-02 0.012171 0.276E-04 22694.8151 1176 -295.552942 0.174E-03 0.591433 0.115E-02 0.012168 0.275E-04 22726.9662 1178 -295.552941 0.174E-03 0.591420 0.115E-02 0.012168 0.275E-04 22732.6088 1179 -295.552935 0.174E-03 0.591392 0.115E-02 0.012167 0.275E-04 22741.3607 1186 -295.552947 0.173E-03 0.591447 0.115E-02 0.012170 0.274E-04 22759.8378 1188 -295.552948 0.173E-03 0.591467 0.115E-02 0.012170 0.274E-04 22774.9101 1190 -295.552952 0.173E-03 0.591478 0.114E-02 0.012171 0.274E-04 22782.1351 1194 -295.552945 0.172E-03 0.591417 0.114E-02 0.012170 0.273E-04 22814.2228 1196 -295.552947 0.172E-03 0.591443 0.114E-02 0.012170 0.273E-04 22835.9333 1201 -295.552944 0.172E-03 0.591419 0.114E-02 0.012169 0.272E-04 22851.5045 1203 -295.552947 0.171E-03 0.591454 0.114E-02 0.012170 0.271E-04 22855.9319 1204 -295.552947 0.171E-03 0.591451 0.114E-02 0.012170 0.271E-04 22863.4081 1206 -295.552943 0.171E-03 0.591432 0.113E-02 0.012169 0.271E-04 22870.4135 1215 -295.552966 0.171E-03 0.591563 0.113E-02 0.012173 0.270E-04 22904.8613 1216 -295.552964 0.171E-03 0.591558 0.113E-02 0.012172 0.270E-04 22914.5304 1217 -295.552957 0.171E-03 0.591514 0.113E-02 0.012171 0.270E-04 22917.5044 1219 -295.552955 0.170E-03 0.591493 0.113E-02 0.012171 0.270E-04 22922.9282 1225 -295.552944 0.170E-03 0.591416 0.112E-02 0.012169 0.269E-04 22937.6203 1226 -295.552941 0.170E-03 0.591392 0.112E-02 0.012169 0.269E-04 22941.4457 1228 -295.552934 0.169E-03 0.591365 0.112E-02 0.012168 0.268E-04 22957.4276 1235 -295.552927 0.169E-03 0.591302 0.112E-02 0.012167 0.268E-04 22993.4523 1237 -295.552938 0.170E-03 0.591371 0.112E-02 0.012169 0.268E-04 23004.1614 1238 -295.552944 0.169E-03 0.591376 0.112E-02 0.012170 0.268E-04 23011.0053 1241 -295.552953 0.169E-03 0.591430 0.112E-02 0.012171 0.267E-04 23024.5838 1242 -295.552953 0.169E-03 0.591439 0.112E-02 0.012171 0.267E-04 23028.6830 1243 -295.552947 0.169E-03 0.591398 0.112E-02 0.012171 0.267E-04 23036.9789 1245 -295.552947 0.169E-03 0.591395 0.112E-02 0.012170 0.267E-04 23046.3976 1252 -295.552941 0.168E-03 0.591331 0.112E-02 0.012170 0.266E-04 23048.2727 1253 -295.552938 0.168E-03 0.591312 0.111E-02 0.012170 0.266E-04 23076.0415 1254 -295.552932 0.168E-03 0.591272 0.111E-02 0.012169 0.266E-04 23080.4368 1255 -295.552936 0.168E-03 0.591301 0.111E-02 0.012169 0.266E-04 23092.8194 1258 -295.552942 0.168E-03 0.591348 0.111E-02 0.012170 0.265E-04 23096.7077 1261 -295.552955 0.168E-03 0.591429 0.111E-02 0.012172 0.265E-04 23110.4323 1262 -295.552965 0.168E-03 0.591513 0.111E-02 0.012173 0.265E-04 23114.0241 1263 -295.552968 0.168E-03 0.591526 0.111E-02 0.012174 0.265E-04 23132.2955 1267 -295.552974 0.168E-03 0.591575 0.111E-02 0.012175 0.265E-04 23133.7906 1273 -295.552966 0.167E-03 0.591524 0.111E-02 0.012174 0.264E-04 23164.8563 1274 -295.552967 0.167E-03 0.591535 0.111E-02 0.012173 0.264E-04 23166.8366 1276 -295.552965 0.167E-03 0.591518 0.111E-02 0.012173 0.264E-04 23180.5307 1277 -295.552959 0.167E-03 0.591477 0.111E-02 0.012172 0.263E-04 23183.7018 1279 -295.552962 0.167E-03 0.591508 0.111E-02 0.012173 0.263E-04 23197.7612 1280 -295.552964 0.166E-03 0.591518 0.110E-02 0.012173 0.263E-04 23239.2739 1297 -295.553008 0.166E-03 0.591826 0.110E-02 0.012179 0.262E-04 23242.3167 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.218108291406023E-002 ------- .. >>>>> [ RES MEM : 18.966545 GB ] [ VIRT MEM : 31.084885 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37098.015112 s ] [ CPU TIME: 4625037.286764 s ] <<<<< .. * Number of generators 20971504 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 18.966545 GB ] [ VIRT MEM : 31.084885 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37098.468854 s ] [ CPU TIME: 4625037.740366 s ] <<<<< .. * Number of selectors 20971504 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9120599421376061 Summary at N_det = 20971520 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.46967997 # PT2 -0.08333882 0.00016628 # rPT2 -0.08233588 0.00016428 # # E+PT2 -295.55301879 0.00016628 # E+rPT2 -295.55201585 0.00016428 # ============ ============================= N_det = 20971520 N_states = 1 * State 1 < S^2 > = 7.145139020464182E-003 E = -295.469679969244 Variance = 0.591897677285937 +/- 1.104323575655940E-003 PT norm = 0.110367943326222 +/- 1.189191257030482E-004 PT2 = -8.333882244161452E-002 +/- 1.662829966392758E-004 rPT2 = -8.233588223332805E-002 +/- 1.642818656129678E-004 E+PT2 = -295.553018791685 +/- 1.662829966392758E-004 E+rPT2 = -295.552015851477 +/- 1.642818656129678E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.82523281466 Vee = 312.292326351594 Vecp = 0.000000000000000E+000 T = 295.205552110803 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0933 -295.57460160 =========== =================== * Number of unique alpha determinants 1445035 * Number of unique beta determinants 1445854 * Saved determinants 41943040 .. >>>>> [ RES MEM : 22.997047 GB ] [ VIRT MEM : 38.368584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38098.070625 s ] [ CPU TIME: 4705852.597560 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) 66.33933582529426 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.4696799692 0.007145 0.226E-02 1 -295.4832474096 0.006579 0.255E-03 2 -295.4835447418 0.006529 0.137E-04 3 -295.4835893361 0.006570 0.267E-05 4 -295.4835983083 0.006573 0.669E-06 5 -295.4836005950 0.006554 0.165E-06 6 -295.4836011727 0.006541 0.482E-07 7 -295.4836013468 0.006536 0.154E-07 8 -295.4836013957 0.006536 0.433E-08 9 -295.4836014095 0.006535 0.124E-08 10 -295.4836014135 0.006535 0.329E-09 11 -295.4836014146 0.006535 0.907E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 68.529156 GB ] [ VIRT MEM : 94.740452 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44883.943361 s ] [ CPU TIME: 5407252.645346 s ] <<<<< .. .. >>>>> [ RES MEM : 22.591599 GB ] [ VIRT MEM : 38.021683 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44887.662059 s ] [ CPU TIME: 5407256.362856 s ] <<<<< .. * Energy of state 1 -295.4836014146092 * S^2 of state 1 0.6535301973581783E-02 * Saved determinants 41943040 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 22.583412 GB ] [ VIRT MEM : 38.021683 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45163.239091 s ] [ CPU TIME: 5409378.602381 s ] <<<<< .. * Number of generators 41942991 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 21.312351 GB ] [ VIRT MEM : 33.369312 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45176.795288 s ] [ CPU TIME: 5409881.017647 s ] <<<<< .. * Number of selectors 41942991 * pt2_n_tasks_max 870 * PT2 Energy denominator -295.4836014146092 .. >>>>> [ RES MEM : 27.659698 GB ] [ VIRT MEM : 40.037117 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45199.275570 s ] [ CPU TIME: 5412027.873195 s ] <<<<< .. * Number of generators 41942991 * Number of comb teeth 100 .. >>>>> [ RES MEM : 27.659698 GB ] [ VIRT MEM : 40.037117 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45200.202386 s ] [ CPU TIME: 5412028.799859 s ] <<<<< .. * Number of selectors 41942991 * pt2_n_tasks_max 870 * Number of tasks 42874283 * Number of fragmented tasks 17762 * Number of threads for PT2 128 * Memory (Gb) 49.46395222309977 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.550741 0.432E-02 0.488046 0.256E-01 0.009626 0.751E-03 3617.6493 4 -295.551457 0.300E-02 0.488864 0.172E-01 0.009815 0.544E-03 4429.7507 5 -295.552681 0.262E-02 0.500160 0.177E-01 0.009937 0.432E-03 5144.5856 6 -295.552953 0.213E-02 0.502536 0.145E-01 0.009959 0.348E-03 5860.7183 7 -295.553448 0.185E-02 0.507497 0.132E-01 0.010004 0.295E-03 6499.6155 8 -295.552435 0.191E-02 0.501808 0.128E-01 0.009823 0.316E-03 7230.6418 9 -295.553224 0.186E-02 0.509873 0.140E-01 0.009886 0.285E-03 7853.6601 10 -295.554840 0.235E-02 0.521209 0.171E-01 0.010124 0.353E-03 7997.1486 11 -295.555698 0.230E-02 0.526355 0.163E-01 0.010268 0.351E-03 8133.0008 12 -295.555792 0.209E-02 0.527875 0.149E-01 0.010264 0.320E-03 8617.4477 13 -295.556073 0.194E-02 0.529247 0.137E-01 0.010318 0.299E-03 8776.2908 14 -295.555657 0.184E-02 0.526522 0.130E-01 0.010249 0.285E-03 9233.0703 15 -295.555330 0.175E-02 0.524941 0.122E-01 0.010186 0.272E-03 9607.0234 16 -295.555516 0.164E-02 0.526213 0.115E-01 0.010212 0.256E-03 9636.0288 17 -295.555494 0.154E-02 0.525535 0.108E-01 0.010219 0.240E-03 9748.8614 18 -295.555624 0.146E-02 0.526220 0.102E-01 0.010244 0.227E-03 10028.2535 19 -295.555725 0.138E-02 0.526154 0.962E-02 0.010275 0.217E-03 10551.8410 20 -295.555656 0.131E-02 0.526486 0.913E-02 0.010250 0.207E-03 11042.4410 21 -295.555606 0.125E-02 0.526532 0.867E-02 0.010236 0.198E-03 11121.5759 22 -295.555358 0.121E-02 0.524712 0.847E-02 0.010200 0.192E-03 11324.3792 23 -295.555172 0.118E-02 0.523583 0.817E-02 0.010172 0.185E-03 11405.7972 24 -295.555770 0.128E-02 0.527486 0.876E-02 0.010267 0.202E-03 11710.5388 25 -295.556031 0.125E-02 0.529506 0.865E-02 0.010302 0.196E-03 11920.7738 26 -295.555782 0.123E-02 0.527353 0.859E-02 0.010274 0.191E-03 11992.5201 27 -295.556069 0.122E-02 0.528793 0.839E-02 0.010327 0.191E-03 12453.7911 28 -295.556175 0.118E-02 0.529542 0.811E-02 0.010340 0.184E-03 12912.8704 29 -295.555973 0.115E-02 0.528089 0.796E-02 0.010309 0.181E-03 13324.9637 30 -295.556095 0.112E-02 0.529216 0.777E-02 0.010321 0.175E-03 13749.4077 31 -295.556381 0.112E-02 0.531048 0.773E-02 0.010367 0.175E-03 13882.7334 32 -295.556348 0.109E-02 0.530688 0.749E-02 0.010365 0.170E-03 14217.1694 33 -295.556280 0.105E-02 0.530250 0.727E-02 0.010354 0.165E-03 14370.8885 34 -295.556179 0.103E-02 0.529430 0.710E-02 0.010341 0.160E-03 14793.7646 35 -295.556135 0.998E-03 0.528925 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