Date: 16/11/2020 22:45:17 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : triazine Task server running : tcp://172.28.0.179:41279 * mo_num 99 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.010906 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001027 s ] [ CPU TIME: 0.156279 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.010906 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.093055 s ] [ CPU TIME: 6.167643 s ] <<<<< .. * N_int 2 MO map initialized: 12253725 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.011120 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.127825 s ] [ CPU TIME: 8.555128 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011120 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.130084 s ] [ CPU TIME: 8.710519 s ] <<<<< .. AO map initialized : 15487395 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011391 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.135809 s ] [ CPU TIME: 9.089354 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.139393 s ] [ CPU TIME: 9.326857 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011463 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.144433 s ] [ CPU TIME: 9.626032 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011505 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.148526 s ] [ CPU TIME: 9.872766 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.011688 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.152593 s ] [ CPU TIME: 10.144766 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.011688 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.153740 s ] [ CPU TIME: 10.223119 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.013157 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.247395 s ] [ CPU TIME: 15.323960 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.013332 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.251163 s ] [ CPU TIME: 15.576448 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.013359 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.255231 s ] [ CPU TIME: 15.849087 s ] <<<<< .. .. >>>>> [ RES MEM : 0.013371 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.258257 s ] [ CPU TIME: 16.052665 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 -1.118759 -0.645916 C 6.000000 0.000000 0.000000 1.291831 C 6.000000 0.000000 1.118759 -0.645916 N 7.000000 0.000000 -1.188663 0.686275 N 7.000000 0.000000 1.188663 0.686275 N 7.000000 0.000000 0.000000 -1.372550 H 1.000000 0.000000 2.054778 -1.186327 H 1.000000 0.000000 -2.054778 -1.186327 H 1.000000 0.000000 0.000000 2.372653 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 93.1132259368896 MB Number of AO integrals : 8075751 cpu time : 328.199451000000 s wall time : 5.20266890525818 s ( x 63.0829016753880 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.113239 GB ] [ VIRT MEM : 5.168922 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.398999 s ] [ CPU TIME: 338.891199 s ] <<<<< .. Buffers : 34.05917 MB / core 29.52381 % in 4.13986301422119 s 137.994613647461 MB Molecular integrals provided: Size of MO map 139.055328369141 MB Number of MO integrals: 7258482 cpu time : 343.066932000000 s wall time : 5.56008219718933 s ( x 61.7017734330300 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.780098 GB ] [ VIRT MEM : 5.901844 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.926453 s ] [ CPU TIME: 682.168967 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.780098 GB ] [ VIRT MEM : 5.901844 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.928492 s ] [ CPU TIME: 682.311819 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 Read psi_coef 1 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.780884 GB ] [ VIRT MEM : 5.905754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.960032 s ] [ CPU TIME: 684.517240 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.780884 GB ] [ VIRT MEM : 5.905754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.960819 s ] [ CPU TIME: 684.572862 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.783901 GB ] [ VIRT MEM : 5.905754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.002057 s ] [ CPU TIME: 687.492203 s ] <<<<< .. .. >>>>> [ RES MEM : 0.783974 GB ] [ VIRT MEM : 5.905754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.074156 s ] [ CPU TIME: 692.560380 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 0.783974 GB ] [ VIRT MEM : 5.905754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.074950 s ] [ CPU TIME: 692.616491 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 0.783974 GB ] [ VIRT MEM : 5.908741 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.076065 s ] [ CPU TIME: 692.694789 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 0.796227 GB ] [ VIRT MEM : 5.932201 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.079049 s ] [ CPU TIME: 692.898123 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 0.796227 GB ] [ VIRT MEM : 5.932201 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.079823 s ] [ CPU TIME: 692.952734 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.796227 GB ] [ VIRT MEM : 5.932201 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.103547 s ] [ CPU TIME: 694.610187 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.796227 GB ] [ VIRT MEM : 5.932201 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.104346 s ] [ CPU TIME: 694.666731 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 1.657150 GB ] [ VIRT MEM : 7.821674 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.616819 s ] [ CPU TIME: 725.324063 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 1.657150 GB ] [ VIRT MEM : 7.821674 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.646196 s ] [ CPU TIME: 726.086960 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.659309 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.661112 s ] [ CPU TIME: 727.025746 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.659309 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.661945 s ] [ CPU TIME: 727.082925 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 1.659546 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.684015 s ] [ CPU TIME: 728.149875 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.659546 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.693000 s ] [ CPU TIME: 728.769101 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 1.659733 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.707302 s ] [ CPU TIME: 729.757817 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 1.659733 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.708056 s ] [ CPU TIME: 729.810766 s ] <<<<< .. .. >>>>> [ RES MEM : 1.659733 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.709309 s ] [ CPU TIME: 729.898943 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.659733 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.710087 s ] [ CPU TIME: 729.954215 s ] <<<<< .. .. >>>>> [ RES MEM : 1.659733 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.710459 s ] [ CPU TIME: 729.980371 s ] <<<<< .. * Nuclear repulsion energy 212.1077265542655 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.659733 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.711294 s ] [ CPU TIME: 730.039316 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 1.664829 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.719608 s ] [ CPU TIME: 730.627626 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 1.664829 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.720375 s ] [ CPU TIME: 730.681986 s ] <<<<< .. * Target maximum memory (GB) 2000 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.664829 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.721359 s ] [ CPU TIME: 730.751357 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.665306 GB ] [ VIRT MEM : 7.887894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.732901 s ] [ CPU TIME: 731.568637 s ] <<<<< .. * Energy of state 1 -278.7152761090760 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.665413 GB ] [ VIRT MEM : 7.891148 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.836208 s ] [ CPU TIME: 738.873366 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.665413 GB ] [ VIRT MEM : 7.891148 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.837094 s ] [ CPU TIME: 738.936780 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 1.665413 GB ] [ VIRT MEM : 7.898045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.839288 s ] [ CPU TIME: 739.090975 s ] <<<<< .. .. >>>>> [ RES MEM : 1.665413 GB ] [ VIRT MEM : 7.898045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.839750 s ] [ CPU TIME: 739.124010 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 1.665413 GB ] [ VIRT MEM : 7.898045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.840131 s ] [ CPU TIME: 739.151072 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 6 * pt2_n_tasks_max 1 * PT2 Energy denominator -278.7152761090760 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of virtual MOs 0 * Number of active MOs 93 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 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 1.667568 GB ] [ VIRT MEM : 7.905781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.871288 s ] [ CPU TIME: 740.693866 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.667831 GB ] [ VIRT MEM : 7.905781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.515174 s ] [ CPU TIME: 753.765974 s ] <<<<< .. .. >>>>> [ RES MEM : 1.668041 GB ] [ VIRT MEM : 7.905781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.521804 s ] [ CPU TIME: 754.222732 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 5 * Number of unique beta determinants 4 * Number of unique alpha determinants 4 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.668083 GB ] [ VIRT MEM : 7.905788 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.620499 s ] [ CPU TIME: 761.179249 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio -0.2792470002117825E-02 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -278.71527611 # PT2 -1.12894070 0.00000000 # rPT2 -0.73375428 0.00000000 # # E+PT2 -279.84421681 0.00000000 # E+rPT2 -279.44903039 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -278.715276109076 Variance = 2.93003187578323 PT norm = 0.733881067261316 PT2 = -1.12894070496729 rPT2 = -0.733754281471956 E+PT2 = -279.844216814043 +/- 0.000000000000000E+000 E+rPT2 = -279.449030390548 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.668083 GB ] [ VIRT MEM : 7.905788 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.622267 s ] [ CPU TIME: 761.305906 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 = 212.107726554265 Ven = -1076.16601772139 Vee = 306.806397975808 Vecp = 0.000000000000000E+000 T = 278.536617082237 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.668926 GB ] [ VIRT MEM : 7.905788 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.703630 s ] [ CPU TIME: 767.062550 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.668926 GB ] [ VIRT MEM : 7.905788 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.718924 s ] [ CPU TIME: 768.138351 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.668926 GB ] [ VIRT MEM : 7.905788 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.722524 s ] [ CPU TIME: 768.386164 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.669163 GB ] [ VIRT MEM : 7.905788 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.746765 s ] [ CPU TIME: 770.086007 s ] <<<<< .. * Energy of state 1 -278.7444266727392 * S^2 of state 1 0.2315787412548466E-01 * Saved determinants 5 -------------------------------------------------------------------------------- * Number of unique beta determinants 4 * Number of unique alpha determinants 4 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.669334 GB ] [ VIRT MEM : 7.905788 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.804985 s ] [ CPU TIME: 774.202465 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 1.669334 GB ] [ VIRT MEM : 7.905788 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.805378 s ] [ CPU TIME: 774.230893 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -278.7444266727392 .. >>>>> [ RES MEM : 1.672855 GB ] [ VIRT MEM : 7.908775 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.812327 s ] [ CPU TIME: 774.729506 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 1.672855 GB ] [ VIRT MEM : 7.908775 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.812709 s ] [ CPU TIME: 774.757234 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 5 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.5348653905093670E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 4 -279.7984829815 0.00 2.8750288444 0.4550068840 0.4210 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.675827 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.253358 s ] [ CPU TIME: 790.895142 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 1.675827 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.253741 s ] [ CPU TIME: 790.923249 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3606892521450546E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -278.74442667 # PT2 -1.05405631 0.00000000 # rPT2 -0.72443390 0.00000000 # # E+PT2 -279.79848298 0.00000000 # E+rPT2 -279.46886057 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 2.315787412548466E-002 E = -278.744426672739 Variance = 2.87502884438944 PT norm = 0.674541980879374 PT2 = -1.05405630872999 rPT2 = -0.724433898109780 E+PT2 = -279.798482981469 +/- 0.000000000000000E+000 E+rPT2 = -279.468860570849 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.22602095541 Vee = 306.784879247955 Vecp = 0.000000000000000E+000 T = 278.588988480453 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7338 -281.01017644 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.675846 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.295246 s ] [ CPU TIME: 793.851797 s ] <<<<< .. * Energy of state 1 -278.7623916819304 * S^2 of state 1 0.3853619777879230E-01 * Saved determinants 10 -------------------------------------------------------------------------------- * Number of unique beta determinants 9 * Number of unique alpha determinants 9 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.676014 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.586497 s ] [ CPU TIME: 814.026709 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 1.676014 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.586879 s ] [ CPU TIME: 814.054583 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -278.7623916819304 .. >>>>> [ RES MEM : 1.676014 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.591313 s ] [ CPU TIME: 814.372310 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 1.676014 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.591692 s ] [ CPU TIME: 814.399919 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 10 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.5402806028723717E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 9 -279.7699364585 0.00 2.8281878166 0.4171492513 0.4297 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.676266 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.040725 s ] [ CPU TIME: 831.381491 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 1.676266 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.041117 s ] [ CPU TIME: 831.410046 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5961642283248501E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -278.76239168 # PT2 -1.00754478 0.00000000 # rPT2 -0.71096589 0.00000000 # # E+PT2 -279.76993646 0.00000000 # E+rPT2 -279.47335757 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 3.853619777879230E-002 E = -278.762391681930 Variance = 2.82818781659270 PT norm = 0.645870924672085 PT2 = -1.00754477658979 rPT2 = -0.710965888483089 E+PT2 = -279.769936458520 +/- 0.000000000000000E+000 E+rPT2 = -279.473357570413 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.28545536357 Vee = 306.775501081578 Vecp = 0.000000000000000E+000 T = 278.639836045797 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7244 -279.71075072 -0.7338 -280.19800161 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.676308 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.116859 s ] [ CPU TIME: 836.692752 s ] <<<<< .. * Energy of state 1 -278.7804920210303 * S^2 of state 1 0.2247232797430905E-01 * Saved determinants 20 -------------------------------------------------------------------------------- * Number of unique beta determinants 11 * Number of unique alpha determinants 11 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.676403 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.178097 s ] [ CPU TIME: 840.972672 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 1.676403 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.178495 s ] [ CPU TIME: 841.001116 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -278.7804920210303 .. >>>>> [ RES MEM : 1.676403 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.182992 s ] [ CPU TIME: 841.319486 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 1.676403 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.183388 s ] [ CPU TIME: 841.347654 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 20 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.5511110275983810E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 19 -279.7486606558 0.00 2.7889840065 0.3823363341 0.4452 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.676884 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.645284 s ] [ CPU TIME: 860.876734 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 1.676884 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.645669 s ] [ CPU TIME: 860.902654 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8273451595548302E-01 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -278.78049202 # PT2 -0.96816863 0.00000000 # rPT2 -0.70038572 0.00000000 # # E+PT2 -279.74866066 0.00000000 # E+rPT2 -279.48087775 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 2.247232797430905E-002 E = -278.780492021030 Variance = 2.78898400645742 PT norm = 0.618333513609286 PT2 = -0.968168634738521 rPT2 = -0.700385724435293 E+PT2 = -279.748660655769 +/- 0.000000000000000E+000 E+rPT2 = -279.480877745466 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.32042549376 Vee = 306.762706718408 Vecp = 0.000000000000000E+000 T = 278.669500200057 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7110 -279.97869831 -0.7244 -279.82485763 -0.7338 -280.08568047 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.677685 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.690373 s ] [ CPU TIME: 863.888297 s ] <<<<< .. * Energy of state 1 -278.7976777976646 * S^2 of state 1 0.1270688326924398E-01 * Saved determinants 40 -------------------------------------------------------------------------------- * Number of unique beta determinants 21 * Number of unique alpha determinants 22 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.677780 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.111131 s ] [ CPU TIME: 879.434285 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 1.677780 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.111527 s ] [ CPU TIME: 879.462575 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -278.7976777976646 .. >>>>> [ RES MEM : 1.677780 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.116125 s ] [ CPU TIME: 879.787790 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 1.677780 GB ] [ VIRT MEM : 7.911045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.116529 s ] [ CPU TIME: 879.816427 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 40 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.5727718770503998E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 39 -279.7341676956 0.00 2.7480364169 0.3609668943 0.5489 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.678120 GB ] [ VIRT MEM : 7.911247 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.682760 s ] [ CPU TIME: 908.832325 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 1.678120 GB ] [ VIRT MEM : 7.911247 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.683143 s ] [ CPU TIME: 908.856723 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1045700687074085 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -278.79767780 # PT2 -0.93648990 0.00000000 # rPT2 -0.68810630 0.00000000 # # E+PT2 -279.73416770 0.00000000 # E+rPT2 -279.48578410 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 1.270688326924398E-002 E = -278.797677797665 Variance = 2.74803641689160 PT norm = 0.600805204959463 PT2 = -0.936489897966276 rPT2 = -0.688106302867535 E+PT2 = -279.734167695631 +/- 0.000000000000000E+000 E+rPT2 = -279.485784100532 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.34330723001 Vee = 306.745727508302 Vecp = 0.000000000000000E+000 T = 278.692175369777 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7004 -279.76072326 -0.7110 -279.85775158 -0.7244 -279.81933468 -0.7338 -279.99101724 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.678909 GB ] [ VIRT MEM : 7.923130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.739064 s ] [ CPU TIME: 912.695728 s ] <<<<< .. * Energy of state 1 -278.8176145737210 * S^2 of state 1 0.2661159668493122E-01 * Saved determinants 80 -------------------------------------------------------------------------------- * Number of unique beta determinants 34 * Number of unique alpha determinants 33 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.679081 GB ] [ VIRT MEM : 7.923130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.825662 s ] [ CPU TIME: 918.745670 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 1.679081 GB ] [ VIRT MEM : 7.923130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.826043 s ] [ CPU TIME: 918.773485 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -278.8176145737210 .. >>>>> [ RES MEM : 1.679081 GB ] [ VIRT MEM : 7.923130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.830389 s ] [ CPU TIME: 919.084873 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 1.679081 GB ] [ VIRT MEM : 7.923130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.830765 s ] [ CPU TIME: 919.112362 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 80 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.6160935759544373E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 77 -279.7157621234 0.00 2.6933971326 0.3370165304 0.9844 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.680145 GB ] [ VIRT MEM : 7.923130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.832023 s ] [ CPU TIME: 977.741266 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 1.680145 GB ] [ VIRT MEM : 7.923130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.832406 s ] [ CPU TIME: 977.768920 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1299075950706712 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -278.81761457 # PT2 -0.89814755 0.00000000 # rPT2 -0.67175501 0.00000000 # # E+PT2 -279.71576212 0.00000000 # E+rPT2 -279.48936958 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 2.661159668493122E-002 E = -278.817614573721 Variance = 2.69339713256295 PT norm = 0.580531248455889 PT2 = -0.898147549665319 rPT2 = -0.671755007676639 E+PT2 = -279.715762123386 +/- 0.000000000000000E+000 E+rPT2 = -279.489369581398 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.36681511236 Vee = 306.727650906759 Vecp = 0.000000000000000E+000 T = 278.713823077612 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6881 -279.63667074 -0.7004 -279.68617668 -0.7110 -279.75734181 -0.7244 -279.76712576 -0.7338 -279.89003913 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.680878 GB ] [ VIRT MEM : 7.923199 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.997730 s ] [ CPU TIME: 989.367622 s ] <<<<< .. * Energy of state 1 -278.8451909947424 * S^2 of state 1 0.3717948178988207E-01 * Saved determinants 160 -------------------------------------------------------------------------------- * Number of unique beta determinants 47 * Number of unique alpha determinants 47 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.680992 GB ] [ VIRT MEM : 7.923199 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.112684 s ] [ CPU TIME: 997.323040 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 1.680992 GB ] [ VIRT MEM : 7.923199 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.113071 s ] [ CPU TIME: 997.350858 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -278.8451909947424 .. >>>>> [ RES MEM : 1.680992 GB ] [ VIRT MEM : 7.923199 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.117563 s ] [ CPU TIME: 997.671701 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 1.680992 GB ] [ VIRT MEM : 7.923199 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.117940 s ] [ CPU TIME: 997.699111 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 160 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7027369737625122E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 68 -279.6743833187 0.993E-02 2.6102314901 0.2958248548 1.1954 154 -279.6925133569 0.00 2.6182111732 0.3059408208 1.6556 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.681271 GB ] [ VIRT MEM : 7.923199 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.791779 s ] [ CPU TIME: 1105.832311 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 1.681271 GB ] [ VIRT MEM : 7.923199 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.792159 s ] [ CPU TIME: 1105.856297 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1646359662869422 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -278.84519099 # PT2 -0.84732236 0.00000000 # rPT2 -0.64882141 0.00000000 # # E+PT2 -279.69251336 0.00000000 # E+rPT2 -279.49401240 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 3.717948178988207E-002 E = -278.845190994742 Variance = 2.61821117318751 PT norm = 0.553119174143728 PT2 = -0.847322362134540 rPT2 = -0.648821408011393 E+PT2 = -279.692513356877 +/- 0.000000000000000E+000 E+rPT2 = -279.494012402754 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.39451407238 Vee = 306.701368443300 Vecp = 0.000000000000000E+000 T = 278.740228080072 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6718 -279.62536387 -0.6881 -279.62965989 -0.7004 -279.65427423 -0.7110 -279.69809539 -0.7244 -279.71739385 -0.7338 -279.80297376 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.688732 GB ] [ VIRT MEM : 7.927269 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.921952 s ] [ CPU TIME: 1114.425250 s ] <<<<< .. * Energy of state 1 -278.8805750827401 * S^2 of state 1 0.2987957296033365E-01 * Saved determinants 320 -------------------------------------------------------------------------------- * Number of unique beta determinants 101 * Number of unique alpha determinants 101 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.688892 GB ] [ VIRT MEM : 7.927269 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.007258 s ] [ CPU TIME: 1120.141531 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 1.688892 GB ] [ VIRT MEM : 7.927269 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.007644 s ] [ CPU TIME: 1120.168858 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -278.8805750827401 .. >>>>> [ RES MEM : 1.688892 GB ] [ VIRT MEM : 7.927269 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.012254 s ] [ CPU TIME: 1120.490125 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 1.688892 GB ] [ VIRT MEM : 7.927269 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.012635 s ] [ CPU TIME: 1120.516964 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 320 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8760237693786621E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.5278046518 0.159 2.4380116401 0.2041220655 1.1245 211 -279.6635566257 0.485E-02 2.5037022247 0.2710479370 2.1269 313 -279.6730392642 0.00 2.5331907138 0.2740860786 2.7045 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.688976 GB ] [ VIRT MEM : 7.927269 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.734898 s ] [ CPU TIME: 1303.580176 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 1.688976 GB ] [ VIRT MEM : 7.927269 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.735289 s ] [ CPU TIME: 1303.604582 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2079049243235541 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -278.88057508 # PT2 -0.79246418 0.00000000 # rPT2 -0.62198637 0.00000000 # # E+PT2 -279.67303926 0.00000000 # E+rPT2 -279.50256146 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 2.987957296033365E-002 E = -278.880575082740 Variance = 2.53319071382537 PT norm = 0.523532309070446 PT2 = -0.792464181464979 rPT2 = -0.621986374979065 E+PT2 = -279.673039264205 +/- 0.000000000000000E+000 E+rPT2 = -279.502561457719 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.40458392174 Vee = 306.655824707006 Vecp = 0.000000000000000E+000 T = 278.760457577731 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6488 -279.70071272 -0.6718 -279.66792346 -0.6881 -279.65783011 -0.7004 -279.66533094 -0.7110 -279.68872171 -0.7244 -279.70203624 -0.7338 -279.75884391 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.700584 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.963026 s ] [ CPU TIME: 1319.690945 s ] <<<<< .. * Energy of state 1 -278.9247774509960 * S^2 of state 1 0.2315952786680375E-01 * Saved determinants 640 -------------------------------------------------------------------------------- * Number of unique beta determinants 195 * Number of unique alpha determinants 196 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.700584 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.128109 s ] [ CPU TIME: 1330.994379 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 1.700584 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.128508 s ] [ CPU TIME: 1331.023202 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -278.9247774509960 .. >>>>> [ RES MEM : 1.700584 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.133528 s ] [ CPU TIME: 1331.383303 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 1.700584 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.133919 s ] [ CPU TIME: 1331.411727 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 640 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1222597360610962E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.5188199603 0.135 2.3071147129 0.1789844377 1.5004 269 -279.6468349450 0.649E-02 2.4042208418 0.2379005035 2.5394 418 -279.6515046891 0.581E-02 2.4287209489 0.2387913563 3.5564 568 -279.6512353101 0.462E-02 2.4241517351 0.2390021188 4.5630 626 -279.6510705602 0.00 2.4189874358 0.2392093003 4.9511 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.699383 GB ] [ VIRT MEM : 8.060246 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27.106812 s ] [ CPU TIME: 1675.250309 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 1.699383 GB ] [ VIRT MEM : 8.060246 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27.107203 s ] [ CPU TIME: 1675.274795 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2614296864719301 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -278.92477745 # PT2 -0.72629311 0.00000000 # rPT2 -0.58609398 0.00000000 # # E+PT2 -279.65107056 0.00000000 # E+rPT2 -279.51087143 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 2.315952786680375E-002 E = -278.924777450996 Variance = 2.41898743580135 PT norm = 0.489090278300597 PT2 = -0.726293109219157 rPT2 = -0.586093978657864 E+PT2 = -279.651070560215 +/- 0.000000000000000E+000 E+rPT2 = -279.510871429654 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.41529410519 Vee = 306.592995665297 Vecp = 0.000000000000000E+000 T = 278.789794434628 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6220 -279.64656659 -0.6488 -279.66757845 -0.6718 -279.66187010 -0.6881 -279.65779430 -0.7004 -279.66206506 -0.7110 -279.67637744 -0.7244 -279.68615873 =========== =================== * Number of unique alpha determinants 306 * Number of unique beta determinants 306 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 1.699463 GB ] [ VIRT MEM : 8.060246 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.807434 s ] [ CPU TIME: 1692.365047 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 1.699463 GB ] [ VIRT MEM : 8.060246 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.808575 s ] [ CPU TIME: 1692.444920 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.699463 GB ] [ VIRT MEM : 8.060246 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.809861 s ] [ CPU TIME: 1692.534556 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.699463 GB ] [ VIRT MEM : 8.060246 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.810664 s ] [ CPU TIME: 1692.590495 s ] <<<<< .. .. >>>>> [ RES MEM : 1.699463 GB ] [ VIRT MEM : 8.060246 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.811019 s ] [ CPU TIME: 1692.615662 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1280 * Number of threads for diagonalization 72 * Memory(Gb) 0.2726089209318161E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -278.9250002276 0.023062 0.236E-01 2 -278.9769450958 0.038621 0.212E-02 3 -278.9778037261 0.038011 0.109E-03 4 -278.9779127608 0.038389 0.234E-05 5 -278.9779168002 0.038360 0.811E-07 6 -278.9779169379 0.038357 0.160E-08 7 -278.9779169408 0.038359 0.250E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.700432 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.848242 s ] [ CPU TIME: 1695.212957 s ] <<<<< .. .. >>>>> [ RES MEM : 1.700432 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.848646 s ] [ CPU TIME: 1695.242603 s ] <<<<< .. * Energy of state 1 -278.9779169407916 * S^2 of state 1 0.3835897603387387E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.700642 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.934311 s ] [ CPU TIME: 1700.386494 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 1.700642 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.934698 s ] [ CPU TIME: 1700.414353 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 70 * pt2_n_tasks_max 1 * PT2 Energy denominator -278.9779169407916 .. >>>>> [ RES MEM : 1.700642 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.943577 s ] [ CPU TIME: 1701.040724 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 1.700642 GB ] [ VIRT MEM : 8.064156 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.943954 s ] [ CPU TIME: 1701.067889 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 70 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1915950179100036E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.6292291605 0.363E-03 2.2779948870 0.2029070950 2.3408 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.698498 GB ] [ VIRT MEM : 8.061092 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.940974 s ] [ CPU TIME: 1905.079973 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 1.698498 GB ] [ VIRT MEM : 8.061092 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.941369 s ] [ CPU TIME: 1905.106733 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 70 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3248799383031965 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -278.97791694 # PT2 -0.65141918 0.00021990 # rPT2 -0.54153739 0.00018280 # # E+PT2 -279.62933612 0.00021990 # E+rPT2 -279.51945433 0.00018280 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 3.835897603387387E-002 E = -278.977916940792 Variance = 2.27887871002496 PT norm = 0.450452118681369 PT2 = -0.651419179840050 rPT2 = -0.541537392007699 E+PT2 = -279.629336120632 +/- 2.198960935577890E-004 E+rPT2 = -279.519454332799 +/- 1.828038852758460E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.41353883173 Vee = 306.509436966458 Vecp = 0.000000000000000E+000 T = 278.818458370215 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5861 -279.62377029 -0.6220 -279.63302452 -0.6488 -279.64687493 -0.6718 -279.64841642 -0.6881 -279.64832079 -0.7004 -279.65206012 -0.7110 -279.66187121 =========== =================== * Number of unique alpha determinants 545 * Number of unique beta determinants 545 .. >>>>> [ RES MEM : 1.698662 GB ] [ VIRT MEM : 8.061092 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33.043074 s ] [ CPU TIME: 1912.045662 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2560 * Number of threads for diagonalization 72 * Memory(Gb) 0.5129672586917877E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -278.9779234829 0.038370 0.260E-01 2 -279.0399535692 0.045555 0.196E-02 3 -279.0408716169 0.044238 0.998E-04 4 -279.0409815702 0.044830 0.286E-05 5 -279.0409863765 0.044820 0.132E-06 6 -279.0409866006 0.044804 0.491E-08 7 -279.0409866089 0.044805 0.125E-09 8 -279.0409866091 0.044805 0.257E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.702381 GB ] [ VIRT MEM : 8.062248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33.088647 s ] [ CPU TIME: 1915.265151 s ] <<<<< .. .. >>>>> [ RES MEM : 1.702381 GB ] [ VIRT MEM : 8.062248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33.089044 s ] [ CPU TIME: 1915.293684 s ] <<<<< .. * Energy of state 1 -279.0409866090781 * S^2 of state 1 0.4480501053300166E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.702526 GB ] [ VIRT MEM : 8.062248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33.197830 s ] [ CPU TIME: 1921.074128 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 1.702526 GB ] [ VIRT MEM : 8.062248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33.198227 s ] [ CPU TIME: 1921.102131 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 88 * pt2_n_tasks_max 1 * PT2 Energy denominator -279.0409866090781 .. >>>>> [ RES MEM : 1.702671 GB ] [ VIRT MEM : 8.062248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33.205660 s ] [ CPU TIME: 1921.627558 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 1.702671 GB ] [ VIRT MEM : 8.062248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33.206040 s ] [ CPU TIME: 1921.654869 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 88 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3302298188209533E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.6080245172 0.313E-03 2.1018562309 0.1655407873 3.9920 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.719212 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.966443 s ] [ CPU TIME: 2243.065143 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 1.719212 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.966832 s ] [ CPU TIME: 2243.089667 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 88 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3993385808615530 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.04098661 # PT2 -0.56751177 0.00048662 # rPT2 -0.48684104 0.00041744 # # E+PT2 -279.60849838 0.00048662 # E+rPT2 -279.52782765 0.00041744 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 4.480501053300166E-002 E = -279.040986609078 Variance = 2.10297865313494 PT norm = 0.407065598808335 PT2 = -0.567511772696789 rPT2 = -0.486841042664922 E+PT2 = -279.608498381775 +/- 4.866152315528057E-004 E+rPT2 = -279.527827651743 +/- 4.174437925402717E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.37452349792 Vee = 306.390269853048 Vecp = 0.000000000000000E+000 T = 278.835540481529 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5415 -279.60235685 -0.5861 -279.61096518 -0.6220 -279.61912830 -0.6488 -279.62939326 -0.6718 -279.63318273 -0.6881 -279.63507751 -0.7004 -279.63869894 =========== =================== * Number of unique alpha determinants 989 * Number of unique beta determinants 989 .. >>>>> [ RES MEM : 1.719521 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.061725 s ] [ CPU TIME: 2249.209634 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5120 * Number of threads for diagonalization 72 * Memory(Gb) 0.9836398065090179E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -279.0409990235 0.044836 0.264E-01 2 -279.1098440917 0.047954 0.184E-02 3 -279.1108430203 0.046048 0.869E-04 4 -279.1109552841 0.046341 0.197E-05 5 -279.1109589139 0.046288 0.121E-06 6 -279.1109591174 0.046276 0.646E-08 7 -279.1109591292 0.046276 0.215E-09 8 -279.1109591297 0.046277 0.598E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.726444 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.132606 s ] [ CPU TIME: 2254.272855 s ] <<<<< .. .. >>>>> [ RES MEM : 1.726444 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.133005 s ] [ CPU TIME: 2254.302099 s ] <<<<< .. * Energy of state 1 -279.1109591296537 * S^2 of state 1 0.4627710539344606E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.726456 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.311319 s ] [ CPU TIME: 2263.091610 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 1.726456 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.311713 s ] [ CPU TIME: 2263.120436 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 100 * pt2_n_tasks_max 1 * PT2 Energy denominator -279.1109591296537 .. >>>>> [ RES MEM : 1.726707 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.318430 s ] [ CPU TIME: 2263.602124 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 1.726707 GB ] [ VIRT MEM : 8.088467 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.318818 s ] [ CPU TIME: 2263.630344 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 100 * pt2_n_tasks_max 1 * Number of tasks 5120 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.6074922680854798E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.5942721143 0.114E-02 1.9168858863 0.1311200738 7.5042 10 -279.5927473373 0.673E-03 1.9091231771 0.1307909309 8.6121 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.775723 GB ] [ VIRT MEM : 8.139423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.437788 s ] [ CPU TIME: 2906.849200 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 1.775723 GB ] [ VIRT MEM : 8.139423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.438202 s ] [ CPU TIME: 2906.878541 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 100 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4803827283063504 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.11095913 # PT2 -0.48143942 0.00072568 # rPT2 -0.42578968 0.00064180 # # E+PT2 -279.59239855 0.00072568 # E+rPT2 -279.53674881 0.00064180 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 4.627710539344606E-002 E = -279.110959129654 Variance = 1.90768598241566 PT norm = 0.361521400956763 PT2 = -0.481439420240340 rPT2 = -0.425789678619016 E+PT2 = -279.592398549894 +/- 7.256841304749587E-004 E+rPT2 = -279.536748808273 +/- 6.418020621153179E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.43356573993 Vee = 306.327702825111 Vecp = 0.000000000000000E+000 T = 278.887177230896 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4868 -279.59896751 -0.5415 -279.60040448 -0.5861 -279.60528301 -0.6220 -279.61100648 -0.6488 -279.61830247 -0.6718 -279.62204486 -0.6881 -279.62436342 =========== =================== * Number of unique alpha determinants 1805 * Number of unique beta determinants 1805 .. >>>>> [ RES MEM : 1.776390 GB ] [ VIRT MEM : 8.139423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.710024 s ] [ CPU TIME: 2926.066820 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10240 * Number of threads for diagonalization 72 * Memory(Gb) 0.1903714984655380E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -279.1109822120 0.046270 0.255E-01 2 -279.1854372690 0.041846 0.189E-02 3 -279.1866100076 0.039904 0.891E-04 4 -279.1867443714 0.040112 0.206E-05 5 -279.1867487547 0.040074 0.125E-06 6 -279.1867490009 0.040060 0.738E-08 7 -279.1867490158 0.040061 0.306E-09 8 -279.1867490164 0.040062 0.108E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.788692 GB ] [ VIRT MEM : 8.148602 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.854255 s ] [ CPU TIME: 2936.413529 s ] <<<<< .. .. >>>>> [ RES MEM : 1.784595 GB ] [ VIRT MEM : 8.140106 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.855291 s ] [ CPU TIME: 2936.489431 s ] <<<<< .. * Energy of state 1 -279.1867490164090 * S^2 of state 1 0.4006192342363785E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.786476 GB ] [ VIRT MEM : 8.140106 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48.167973 s ] [ CPU TIME: 2950.887630 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 1.786476 GB ] [ VIRT MEM : 8.140106 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48.168403 s ] [ CPU TIME: 2950.918590 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 * PT2 Energy denominator -279.1867490164090 .. >>>>> [ RES MEM : 1.786163 GB ] [ VIRT MEM : 8.136200 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48.177084 s ] [ CPU TIME: 2951.541487 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 1.786163 GB ] [ VIRT MEM : 8.136200 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48.177505 s ] [ CPU TIME: 2951.571877 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 * Number of tasks 10619 * Number of fragmented tasks 379 * Number of threads for PT2 72 * Memory (Gb) 0.1162377774715424 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.5863707011 0.241E-02 1.7069632061 0.1003570008 7.1807 7 -279.5856927179 0.820E-03 1.7046922130 0.1001630338 8.4877 9 -279.5856616654 0.640E-03 1.7037307872 0.1001899515 10.1566 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.907757 GB ] [ VIRT MEM : 8.245281 GB ] <<<<< .. .. >>>>> [ WALL TIME: 59.952536 s ] [ CPU TIME: 3787.624889 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 1.907757 GB ] [ VIRT MEM : 8.245281 GB ] <<<<< .. .. >>>>> [ WALL TIME: 59.952936 s ] [ CPU TIME: 3787.654416 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5643092684326793 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.18674902 # PT2 -0.39872149 0.00053771 # rPT2 -0.36243625 0.00048878 # # E+PT2 -279.58547051 0.00053771 # E+rPT2 -279.54918527 0.00048878 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 4.006192342363785E-002 E = -279.186749016409 Variance = 1.70356024245233 PT norm = 0.316409246043078 PT2 = -0.398721490983917 rPT2 = -0.362436253928958 E+PT2 = -279.585470507393 +/- 5.377126051001473E-004 E+rPT2 = -279.549185270338 +/- 4.887786254058219E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.48626600211 Vee = 306.246753068380 Vecp = 0.000000000000000E+000 T = 278.945037363055 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4258 -279.62033256 -0.4868 -279.61095348 -0.5415 -279.60789883 -0.5861 -279.60895839 -0.6220 -279.61177961 -0.6488 -279.61626151 -0.6718 -279.61889077 =========== =================== * Number of unique alpha determinants 3294 * Number of unique beta determinants 3292 .. >>>>> [ RES MEM : 1.909130 GB ] [ VIRT MEM : 8.245281 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60.045562 s ] [ CPU TIME: 3794.258113 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20480 * Number of threads for diagonalization 72 * Memory(Gb) 0.3701620921492577E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -279.1867577060 0.040084 0.230E-01 2 -279.2604461204 0.030361 0.152E-02 3 -279.2615871093 0.029009 0.100E-03 4 -279.2617414060 0.029084 0.218E-05 5 -279.2617463990 0.029054 0.130E-06 6 -279.2617466630 0.029045 0.865E-08 7 -279.2617466801 0.029046 0.409E-09 8 -279.2617466810 0.029046 0.161E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.926952 GB ] [ VIRT MEM : 8.269073 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60.419150 s ] [ CPU TIME: 3821.088719 s ] <<<<< .. .. >>>>> [ RES MEM : 1.918823 GB ] [ VIRT MEM : 8.255203 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60.420764 s ] [ CPU TIME: 3821.205026 s ] <<<<< .. * Energy of state 1 -279.2617466810188 * S^2 of state 1 0.2904594075341974E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.914280 GB ] [ VIRT MEM : 8.249832 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60.843249 s ] [ CPU TIME: 3839.686855 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 1.914280 GB ] [ VIRT MEM : 8.249832 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60.843691 s ] [ CPU TIME: 3839.719094 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -279.2617466810188 .. >>>>> [ RES MEM : 1.916435 GB ] [ VIRT MEM : 8.249832 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60.856179 s ] [ CPU TIME: 3840.614996 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 1.916435 GB ] [ VIRT MEM : 8.249832 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60.856609 s ] [ CPU TIME: 3840.646461 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 21474 * Number of fragmented tasks 497 * Number of threads for PT2 72 * Memory (Gb) 0.2271781027317047 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.5836626082 0.135E-02 1.4912687645 0.0742873502 9.7823 7 -279.5834673007 0.984E-03 1.4872953104 0.0743532594 11.0956 9 -279.5837297952 0.897E-03 1.4890858642 0.0743907001 13.2665 12 -279.5842025310 0.739E-03 1.4901520010 0.0745379685 15.2605 14 -279.5839289251 0.714E-03 1.4885803760 0.0744835699 16.5182 15 -279.5836617914 0.672E-03 1.4870895306 0.0744312208 17.6852 18 -279.5834459122 0.573E-03 1.4865366525 0.0743686365 19.2070 19 -279.5835105621 0.546E-03 1.4868523560 0.0743848539 20.2919 20 -279.5834852739 0.496E-03 1.4872157345 0.0743605574 21.3521 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.150005 GB ] [ VIRT MEM : 8.459446 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82.796882 s ] [ CPU TIME: 5402.684879 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 2.150005 GB ] [ VIRT MEM : 8.459446 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82.797328 s ] [ CPU TIME: 5402.716897 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6452240817844120 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.26174668 # PT2 -0.32160284 0.00049082 # rPT2 -0.29935289 0.00045686 # # E+PT2 -279.58334952 0.00049082 # E+rPT2 -279.56109957 0.00045686 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 2.904594075341974E-002 E = -279.261746681019 Variance = 1.48669775737192 PT norm = 0.272629501390634 PT2 = -0.321602843298662 rPT2 = -0.299352887612269 E+PT2 = -279.583349524317 +/- 4.908206477165742E-004 E+rPT2 = -279.561099568631 +/- 4.568634303311586E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.47296538427 Vee = 306.127972232326 Vecp = 0.000000000000000E+000 T = 278.975519916665 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3624 -279.61763713 -0.4258 -279.61883197 -0.4868 -279.61435186 -0.5415 -279.61172115 -0.5861 -279.61167427 -0.6220 -279.61311605 -0.6488 -279.61595347 =========== =================== * Number of unique alpha determinants 5855 * Number of unique beta determinants 5860 .. >>>>> [ RES MEM : 2.153351 GB ] [ VIRT MEM : 8.459446 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82.996060 s ] [ CPU TIME: 5416.789407 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 40960 * Number of threads for diagonalization 72 * Memory(Gb) 0.7175721600651741E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -279.2617500547 0.029043 0.189E-01 2 -279.3293275748 0.020762 0.994E-03 3 -279.3303692008 0.020025 0.119E-03 4 -279.3305286381 0.020138 0.266E-05 5 -279.3305349968 0.020127 0.180E-06 6 -279.3305353419 0.020122 0.892E-08 7 -279.3305353625 0.020122 0.422E-09 8 -279.3305353635 0.020123 0.215E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.189800 GB ] [ VIRT MEM : 8.510727 GB ] <<<<< .. .. >>>>> [ WALL TIME: 84.090641 s ] [ CPU TIME: 5495.389429 s ] <<<<< .. .. >>>>> [ RES MEM : 2.173508 GB ] [ VIRT MEM : 8.482887 GB ] <<<<< .. .. >>>>> [ WALL TIME: 84.093373 s ] [ CPU TIME: 5495.586434 s ] <<<<< .. * Energy of state 1 -279.3305353634667 * S^2 of state 1 0.2012255715918299E-01 * Saved determinants 40960 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.157845 GB ] [ VIRT MEM : 8.465137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 84.800654 s ] [ CPU TIME: 5525.623142 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 2.157845 GB ] [ VIRT MEM : 8.465137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 84.801153 s ] [ CPU TIME: 5525.659500 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * PT2 Energy denominator -279.3305353634667 .. >>>>> [ RES MEM : 2.158501 GB ] [ VIRT MEM : 8.465137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 84.815280 s ] [ CPU TIME: 5526.673383 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 2.158501 GB ] [ VIRT MEM : 8.465137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 84.815753 s ] [ CPU TIME: 5526.707674 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 53206 * Number of fragmented tasks 10332 * Number of threads for PT2 72 * Memory (Gb) 0.4490587532520294 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.5872212647 0.118E-02 1.2840390224 0.0546535127 11.2217 6 -279.5859088426 0.115E-02 1.2764354459 0.0544126483 13.1775 7 -279.5867670149 0.132E-02 1.2819826942 0.0545423837 14.9088 8 -279.5863564199 0.128E-02 1.2796194235 0.0544639470 18.9869 12 -279.5859874555 0.104E-02 1.2760396586 0.0544420281 22.5344 14 -279.5868211995 0.102E-02 1.2804857041 0.0546037727 23.9078 17 -279.5866036900 0.991E-03 1.2779145840 0.0546142079 25.7053 18 -279.5865754772 0.934E-03 1.2778771870 0.0546039153 26.9134 19 -279.5864939589 0.887E-03 1.2771774954 0.0545932007 28.2459 20 -279.5861510180 0.865E-03 1.2754618596 0.0545194397 29.6050 22 -279.5860322838 0.790E-03 1.2747150914 0.0544984792 31.0902 24 -279.5861316398 0.756E-03 1.2759700372 0.0544891375 32.6995 26 -279.5861533415 0.671E-03 1.2764743760 0.0544813894 34.2167 27 -279.5861895891 0.647E-03 1.2766916519 0.0544881229 35.5216 28 -279.5862167863 0.624E-03 1.2770793852 0.0544850933 37.1255 30 -279.5862727792 0.584E-03 1.2770554683 0.0545101742 39.7005 32 -279.5862521108 0.525E-03 1.2769524883 0.0545054054 41.4100 34 -279.5860842602 0.450E-03 1.2767181196 0.0544494874 43.8247 36 -279.5861624248 0.430E-03 1.2772751904 0.0544585609 45.2180 38 -279.5862100329 0.412E-03 1.2774879219 0.0544688898 46.8226 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.406380 GB ] [ VIRT MEM : 8.657780 GB ] <<<<< .. .. >>>>> [ WALL TIME: 132.033175 s ] [ CPU TIME: 8892.866527 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 2.406380 GB ] [ VIRT MEM : 8.657780 GB ] <<<<< .. .. >>>>> [ WALL TIME: 132.033691 s ] [ CPU TIME: 8892.903948 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7166386093848195 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.33053536 # PT2 -0.25567467 0.00041187 # rPT2 -0.24246772 0.00039060 # # E+PT2 -279.58621003 0.00041187 # E+rPT2 -279.57300309 0.00039060 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 2.012255715918299E-002 E = -279.330535363467 Variance = 1.27748792192917 PT norm = 0.233385710390273 PT2 = -0.255674669408428 rPT2 = -0.242467721786877 E+PT2 = -279.586210032875 +/- 4.118715008947714E-004 E+rPT2 = -279.573003085254 +/- 3.905961616063200E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.45814117316 Vee = 306.024372808568 Vecp = 0.000000000000000E+000 T = 278.995506446861 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2994 -279.62374072 -0.3624 -279.62088511 -0.4258 -279.62043326 -0.4868 -279.61729691 -0.5415 -279.61501096 -0.5861 -279.61447849 -0.6220 -279.61514174 =========== =================== * Number of unique alpha determinants 10720 * Number of unique beta determinants 10725 .. >>>>> [ RES MEM : 2.411583 GB ] [ VIRT MEM : 8.657780 GB ] <<<<< .. .. >>>>> [ WALL TIME: 132.514489 s ] [ CPU TIME: 8927.250257 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 81920 * Number of threads for diagonalization 72 * Memory(Gb) 0.1404504701495171 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -279.3305392910 0.020122 0.140E-01 2 -279.3854308021 0.012055 0.573E-03 3 -279.3863488156 0.011700 0.115E-03 4 -279.3864753657 0.011802 0.327E-05 5 -279.3864832224 0.011807 0.233E-06 6 -279.3864837136 0.011805 0.126E-07 7 -279.3864837451 0.011805 0.599E-09 8 -279.3864837468 0.011805 0.275E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.480923 GB ] [ VIRT MEM : 8.760330 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.938976 s ] [ CPU TIME: 9173.187291 s ] <<<<< .. .. >>>>> [ RES MEM : 2.447948 GB ] [ VIRT MEM : 8.704659 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.943909 s ] [ CPU TIME: 9173.542161 s ] <<<<< .. * Energy of state 1 -279.3864837468049 * S^2 of state 1 0.1180485866464908E-01 * Saved determinants 81920 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.415768 GB ] [ VIRT MEM : 8.667545 GB ] <<<<< .. .. >>>>> [ WALL TIME: 139.480221 s ] [ CPU TIME: 9231.965833 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 2.415768 GB ] [ VIRT MEM : 8.667545 GB ] <<<<< .. .. >>>>> [ WALL TIME: 139.480806 s ] [ CPU TIME: 9232.009244 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * PT2 Energy denominator -279.3864837468049 .. >>>>> [ RES MEM : 2.425571 GB ] [ VIRT MEM : 8.677334 GB ] <<<<< .. .. >>>>> [ WALL TIME: 139.509802 s ] [ CPU TIME: 9234.091077 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 2.425571 GB ] [ VIRT MEM : 8.677334 GB ] <<<<< .. .. >>>>> [ WALL TIME: 139.510388 s ] [ CPU TIME: 9234.133278 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * Number of tasks 116290 * Number of fragmented tasks 14911 * Number of threads for PT2 72 * Memory (Gb) 0.8928200542926789 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.5900758187 0.751E-03 1.0901075971 0.0403720385 14.5944 4 -279.5915999344 0.174E-02 1.1012460836 0.0405815377 18.0373 5 -279.5908802184 0.132E-02 1.0978545941 0.0404272983 19.9741 6 -279.5907929229 0.107E-02 1.0978975048 0.0403886093 22.3679 7 -279.5909096049 0.902E-03 1.1003927926 0.0403631654 24.9433 8 -279.5901594404 0.116E-02 1.0956684215 0.0402362391 27.4888 9 -279.5895439643 0.120E-02 1.0926542482 0.0400992294 29.6811 11 -279.5891300386 0.105E-02 1.0900280957 0.0400155023 30.7852 12 -279.5894918192 0.102E-02 1.0923574071 0.0400797832 33.9853 14 -279.5897711207 0.985E-03 1.0942526258 0.0401217886 38.8535 15 -279.5897870545 0.916E-03 1.0947903597 0.0401035577 43.5457 19 -279.5896384594 0.820E-03 1.0924432872 0.0401176382 45.9990 20 -279.5897481401 0.786E-03 1.0933701698 0.0401347569 51.3039 24 -279.5895370243 0.705E-03 1.0925325592 0.0400793589 53.2398 27 -279.5893917743 0.636E-03 1.0919901500 0.0400422536 57.0393 28 -279.5897768838 0.630E-03 1.0947246563 0.0400913535 58.8492 29 -279.5897012063 0.612E-03 1.0941716529 0.0400793255 61.7886 30 -279.5896891697 0.591E-03 1.0941813875 0.0400749775 63.2754 32 -279.5896749319 0.552E-03 1.0945253560 0.0400578616 66.5494 33 -279.5899228578 0.591E-03 1.0962685594 0.0400938604 67.8455 34 -279.5898878345 0.574E-03 1.0960851008 0.0400884625 69.8194 35 -279.5899551636 0.517E-03 1.0966497565 0.0400961934 70.9451 37 -279.5899870612 0.492E-03 1.0965399918 0.0401139881 73.8234 39 -279.5899821072 0.467E-03 1.0963358306 0.0401205069 75.5693 40 -279.5898743422 0.469E-03 1.0962480358 0.0400856217 77.1960 41 -279.5898741779 0.457E-03 1.0961467777 0.0400879444 79.0503 42 -279.5899372016 0.450E-03 1.0964958699 0.0400995401 80.6712 43 -279.5899805592 0.442E-03 1.0967162304 0.0401063388 82.1094 45 -279.5901364838 0.408E-03 1.0976461467 0.0401334688 84.8513 47 -279.5900583753 0.394E-03 1.0970381363 0.0401245954 87.0571 48 -279.5900221199 0.374E-03 1.0968934088 0.0401133072 88.0977 50 -279.5898910198 0.371E-03 1.0960885499 0.0400893564 90.4505 51 -279.5899792036 0.392E-03 1.0967846330 0.0401004238 92.6029 53 -279.5899325486 0.378E-03 1.0963746576 0.0400951872 94.2540 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.167484 GB ] [ VIRT MEM : 9.315357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 234.094850 s ] [ CPU TIME: 15983.791521 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 3.167484 GB ] [ VIRT MEM : 9.315357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 234.095419 s ] [ CPU TIME: 15983.831636 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7738058944799718 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.38648375 # PT2 -0.20344880 0.00037834 # rPT2 -0.19560594 0.00036375 # # E+PT2 -279.58993255 0.00037834 # E+rPT2 -279.58208969 0.00036375 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 1.180485866464908E-002 E = -279.386483746805 Variance = 1.09637465758128 PT norm = 0.200237826718919 PT2 = -0.203448801824554 rPT2 = -0.195605944839187 E+PT2 = -279.589932548629 +/- 3.783396570891838E-004 E+rPT2 = -279.582089691644 +/- 3.637548387180132E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.43118920671 Vee = 305.923742712078 Vecp = 0.000000000000000E+000 T = 279.013236193560 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2425 -279.62001813 -0.2994 -279.62185627 -0.3624 -279.62089296 -0.4258 -279.62060364 -0.4868 -279.61845997 -0.5415 -279.61666973 -0.5861 -279.61607456 =========== =================== * Number of unique beta determinants 21573 * Number of unique alpha determinants 21589 .. >>>>> [ RES MEM : 3.164177 GB ] [ VIRT MEM : 9.308666 GB ] <<<<< .. .. >>>>> [ WALL TIME: 235.861493 s ] [ CPU TIME: 16110.127052 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 163840 * Number of threads for diagonalization 72 * Memory(Gb) 0.2811869904398918 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -279.3864839599 0.011805 0.858E-02 2 -279.4226751931 0.005386 0.319E-03 3 -279.4234806573 0.005175 0.542E-04 4 -279.4235490493 0.005207 0.552E-05 5 -279.4235587796 0.005216 0.932E-06 6 -279.4235602394 0.005218 0.610E-07 7 -279.4235604091 0.005220 0.472E-08 8 -279.4235604217 0.005220 0.296E-09 9 -279.4235604225 0.005220 0.213E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.356613 GB ] [ VIRT MEM : 9.520245 GB ] <<<<< .. .. >>>>> [ WALL TIME: 251.215811 s ] [ CPU TIME: 17199.906327 s ] <<<<< .. .. >>>>> [ RES MEM : 3.283386 GB ] [ VIRT MEM : 9.409397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 251.225931 s ] [ CPU TIME: 17200.633901 s ] <<<<< .. * Energy of state 1 -279.4235604225310 * S^2 of state 1 0.5220216533483418E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.213596 GB ] [ VIRT MEM : 9.335663 GB ] <<<<< .. .. >>>>> [ WALL TIME: 253.849044 s ] [ CPU TIME: 17274.831815 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 3.213596 GB ] [ VIRT MEM : 9.335663 GB ] <<<<< .. .. >>>>> [ WALL TIME: 253.849855 s ] [ CPU TIME: 17274.890270 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * PT2 Energy denominator -279.4235604225310 .. >>>>> [ RES MEM : 3.229992 GB ] [ VIRT MEM : 9.353191 GB ] <<<<< .. .. >>>>> [ WALL TIME: 253.906062 s ] [ CPU TIME: 17278.926602 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 3.229992 GB ] [ VIRT MEM : 9.353191 GB ] <<<<< .. .. >>>>> [ WALL TIME: 253.906843 s ] [ CPU TIME: 17278.983033 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * Number of tasks 231569 * Number of fragmented tasks 18984 * Number of threads for PT2 72 * Memory (Gb) 1.780342656373978 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.5938307786 0.236E-02 0.9792552806 0.0314084449 28.2349 4 -279.5939571466 0.159E-02 0.9751264589 0.0315708285 35.4598 5 -279.5939784990 0.128E-02 0.9731139512 0.0316471420 39.6308 7 -279.5945153071 0.949E-03 0.9764890717 0.0317260036 56.4157 12 -279.5943254434 0.570E-03 0.9737610976 0.0317429794 60.8932 13 -279.5941558474 0.551E-03 0.9736694300 0.0316839789 62.5637 14 -279.5938442384 0.600E-03 0.9718623662 0.0316205993 65.5815 15 -279.5941084748 0.562E-03 0.9736867892 0.0316556557 70.1567 17 -279.5939285798 0.533E-03 0.9725383310 0.0316164567 72.1837 18 -279.5936537297 0.574E-03 0.9708642089 0.0315680116 76.6727 19 -279.5940036664 0.548E-03 0.9730968291 0.0316212718 80.2845 20 -279.5939745634 0.521E-03 0.9727585876 0.0316235598 88.5447 23 -279.5937653612 0.470E-03 0.9708593368 0.0316039516 92.2177 24 -279.5939075684 0.472E-03 0.9714956672 0.0316308002 94.0487 25 -279.5939004880 0.458E-03 0.9711538956 0.0316411614 96.8928 26 -279.5940612621 0.469E-03 0.9725084747 0.0316576593 98.0368 27 -279.5943453286 0.535E-03 0.9744127582 0.0317023161 100.9951 28 -279.5944766088 0.532E-03 0.9746258429 0.0317397422 104.3926 29 -279.5944551806 0.514E-03 0.9746113997 0.0317298216 111.2454 30 -279.5945685172 0.509E-03 0.9745379126 0.0317711028 112.8576 31 -279.5945590620 0.508E-03 0.9745952715 0.0317700178 114.4826 33 -279.5946848191 0.484E-03 0.9747518402 0.0318100064 118.5178 34 -279.5946946989 0.460E-03 0.9744640069 0.0318218228 123.4877 35 -279.5946996491 0.446E-03 0.9745320412 0.0318217989 124.4977 36 -279.5946927236 0.434E-03 0.9746335743 0.0318163007 127.3278 39 -279.5948975704 0.400E-03 0.9762664260 0.0318395379 133.8207 40 -279.5948449455 0.394E-03 0.9760420752 0.0318254811 135.9849 41 -279.5948784211 0.385E-03 0.9763199778 0.0318295125 139.2587 42 -279.5947342130 0.411E-03 0.9751717080 0.0318156797 142.7073 43 -279.5946670620 0.407E-03 0.9749079428 0.0318020589 149.4937 47 -279.5947361459 0.375E-03 0.9750734703 0.0318209077 152.4868 48 -279.5947352466 0.368E-03 0.9746871316 0.0318308703 153.5848 49 -279.5946604505 0.368E-03 0.9742470784 0.0318194667 155.7217 50 -279.5946926034 0.349E-03 0.9744843958 0.0318228779 157.2540 51 -279.5947379173 0.345E-03 0.9748229767 0.0318304175 161.9367 54 -279.5948641906 0.345E-03 0.9755856598 0.0318545979 163.9027 55 -279.5948311114 0.340E-03 0.9752211987 0.0318524176 167.3337 56 -279.5948418058 0.334E-03 0.9752440634 0.0318557762 168.8825 60 -279.5948881647 0.316E-03 0.9752094290 0.0318699006 174.3606 62 -279.5948548070 0.301E-03 0.9748972721 0.0318700553 177.4339 63 -279.5948852997 0.298E-03 0.9749264100 0.0318797375 181.5745 67 -279.5948238344 0.282E-03 0.9750450811 0.0318561874 183.7007 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 4.073219 GB ] [ VIRT MEM : 9.866802 GB ] <<<<< .. .. >>>>> [ WALL TIME: 438.317279 s ] [ CPU TIME: 30458.373931 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 4.073219 GB ] [ VIRT MEM : 9.866802 GB ] <<<<< .. .. >>>>> [ WALL TIME: 438.318052 s ] [ CPU TIME: 30458.430061 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8097683020286146 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.42356042 # PT2 -0.17119406 0.00028654 # rPT2 -0.16591095 0.00027769 # # E+PT2 -279.59475448 0.00028654 # E+rPT2 -279.58947138 0.00027769 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 5.220216533483418E-003 E = -279.423560422531 Variance = 0.974714448735157 PT norm = 0.178446130211401 PT2 = -0.171194059124956 rPT2 = -0.165910953097077 E+PT2 = -279.594754481656 +/- 2.865360932569253E-004 E+rPT2 = -279.589471375628 +/- 2.776934934072109E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.43072034578 Vee = 305.862748656053 Vecp = 0.000000000000000E+000 T = 279.036684712927 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1956 -279.63071410 -0.2425 -279.62444522 -0.2994 -279.62378648 -0.3624 -279.62250385 -0.4258 -279.62190896 -0.4868 -279.62006897 -0.5415 -279.61847562 =========== =================== * Number of unique beta determinants 44617 * Number of unique alpha determinants 44442 .. >>>>> [ RES MEM : 4.152969 GB ] [ VIRT MEM : 9.943489 GB ] <<<<< .. .. >>>>> [ WALL TIME: 443.794909 s ] [ CPU TIME: 30851.519130 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 327680 * Number of threads for diagonalization 72 * Memory(Gb) 0.5665004327893257 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -279.4235605437 0.005220 0.410E-02 2 -279.4412235143 0.003081 0.403E-03 3 -279.4419696009 0.003130 0.641E-04 4 -279.4421214498 0.003268 0.214E-04 5 -279.4421579080 0.003321 0.414E-05 6 -279.4421646209 0.003335 0.179E-06 7 -279.4421651593 0.003327 0.204E-07 8 -279.4421652086 0.003326 0.186E-08 9 -279.4421652137 0.003325 0.181E-09 10 -279.4421652142 0.003324 0.146E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.021103 GB ] [ VIRT MEM : 9.873016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 496.384621 s ] [ CPU TIME: 34578.661789 s ] <<<<< .. .. >>>>> [ RES MEM : 3.713554 GB ] [ VIRT MEM : 9.505329 GB ] <<<<< .. .. >>>>> [ WALL TIME: 496.462774 s ] [ CPU TIME: 34584.275332 s ] <<<<< .. * Energy of state 1 -279.4421652141673 * S^2 of state 1 0.3324448676679820E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.715435 GB ] [ VIRT MEM : 9.504234 GB ] <<<<< .. .. >>>>> [ WALL TIME: 501.686948 s ] [ CPU TIME: 34698.077052 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 3.715435 GB ] [ VIRT MEM : 9.504234 GB ] <<<<< .. .. >>>>> [ WALL TIME: 501.688161 s ] [ CPU TIME: 34698.164381 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 * PT2 Energy denominator -279.4421652141673 .. >>>>> [ RES MEM : 3.754456 GB ] [ VIRT MEM : 9.544281 GB ] <<<<< .. .. >>>>> [ WALL TIME: 501.810900 s ] [ CPU TIME: 34706.979245 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 3.754456 GB ] [ VIRT MEM : 9.544281 GB ] <<<<< .. .. >>>>> [ WALL TIME: 501.812045 s ] [ CPU TIME: 34707.061882 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 * Number of tasks 439424 * Number of fragmented tasks 21685 * Number of threads for PT2 72 * Memory (Gb) 3.555387860536575 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.5979987869 0.198E-02 0.9172408366 0.0279243049 58.9889 4 -279.5968333980 0.184E-02 0.9085595272 0.0277667923 67.4013 5 -279.5966251476 0.124E-02 0.9082852762 0.0277116601 71.1095 6 -279.5977563587 0.156E-02 0.9174575272 0.0278569688 85.7532 7 -279.5985319900 0.154E-02 0.9219416634 0.0279959812 88.7615 8 -279.5982230231 0.140E-02 0.9205706036 0.0279212648 109.0151 9 -279.5981402728 0.123E-02 0.9195487641 0.0279318947 111.8758 11 -279.5981716493 0.109E-02 0.9184917693 0.0279832011 115.1208 14 -279.5980318990 0.988E-03 0.9168847595 0.0279766601 131.0136 17 -279.5977204174 0.835E-03 0.9146045888 0.0279473970 138.9306 19 -279.5974134887 0.833E-03 0.9128703342 0.0278852121 149.6065 20 -279.5975054544 0.795E-03 0.9133908127 0.0279012313 158.9985 22 -279.5972350322 0.747E-03 0.9124150264 0.0278355900 164.2215 26 -279.5968540290 0.659E-03 0.9089534909 0.0277997163 166.3416 27 -279.5971045555 0.682E-03 0.9101795755 0.0278514685 185.9068 28 -279.5973892842 0.717E-03 0.9119449595 0.0278950439 188.3558 30 -279.5978104746 0.751E-03 0.9146107210 0.0279704122 208.2327 33 -279.5978714338 0.700E-03 0.9151487804 0.0279731448 213.4145 34 -279.5981959542 0.692E-03 0.9172393386 0.0280273485 219.1811 35 -279.5982892112 0.678E-03 0.9176774285 0.0280452682 221.7957 36 -279.5981451138 0.675E-03 0.9167357851 0.0280243621 239.1215 41 -279.5981766266 0.607E-03 0.9162678793 0.0280524856 240.1415 42 -279.5980554340 0.601E-03 0.9154622243 0.0280337995 252.7060 44 -279.5981008730 0.582E-03 0.9158192243 0.0280389043 266.0918 48 -279.5981090304 0.514E-03 0.9158441036 0.0280393699 272.3443 49 -279.5980940300 0.504E-03 0.9156168609 0.0280399025 274.6446 50 -279.5981966710 0.513E-03 0.9161508560 0.0280588862 278.3515 52 -279.5981074462 0.497E-03 0.9156754254 0.0280398818 284.1706 53 -279.5980580738 0.486E-03 0.9155517933 0.0280268006 289.8639 54 -279.5980534061 0.477E-03 0.9155680174 0.0280262209 292.0088 58 -279.5980050260 0.456E-03 0.9152397798 0.0280184986 293.8075 59 -279.5979367316 0.454E-03 0.9146630030 0.0280108619 299.0686 60 -279.5979478337 0.434E-03 0.9149617009 0.0280037602 310.9117 62 -279.5979686168 0.424E-03 0.9151059439 0.0280054019 313.0485 63 -279.5979400510 0.418E-03 0.9148885008 0.0280011778 318.8585 67 -279.5978841931 0.397E-03 0.9145116320 0.0279919210 323.0416 70 -279.5979594604 0.374E-03 0.9148508949 0.0280083036 324.8856 71 -279.5979381794 0.370E-03 0.9147346294 0.0280038641 335.6034 74 -279.5980224427 0.360E-03 0.9156394698 0.0280083663 342.9598 75 -279.5980317775 0.355E-03 0.9156008707 0.0280121819 344.4177 77 -279.5980170193 0.353E-03 0.9157426448 0.0280041760 355.7900 80 -279.5979783391 0.341E-03 0.9154347747 0.0279997449 357.3225 82 -279.5980228965 0.342E-03 0.9155221533 0.0280122346 363.5064 85 -279.5980939155 0.329E-03 0.9160878965 0.0280211285 369.6575 86 -279.5980667213 0.326E-03 0.9159550281 0.0280156326 373.6105 87 -279.5981535357 0.334E-03 0.9164760009 0.0280307260 378.5239 89 -279.5981005999 0.328E-03 0.9161355415 0.0280217793 383.3905 91 -279.5980638072 0.328E-03 0.9156958057 0.0280211280 390.0456 93 -279.5981468444 0.318E-03 0.9162958347 0.0280327901 392.3386 94 -279.5981435444 0.315E-03 0.9162758677 0.0280326835 394.5886 96 -279.5981238067 0.311E-03 0.9161005053 0.0280307034 400.6646 97 -279.5981027411 0.309E-03 0.9159021736 0.0280286287 402.0995 98 -279.5981028616 0.305E-03 0.9158464702 0.0280299435 407.4771 103 -279.5981268169 0.298E-03 0.9159473831 0.0280347006 417.0222 105 -279.5981103698 0.291E-03 0.9158373302 0.0280323835 424.4338 112 -279.5980521153 0.281E-03 0.9155587947 0.0280205841 429.9496 113 -279.5980727022 0.279E-03 0.9157468322 0.0280226602 431.2185 114 -279.5980734814 0.277E-03 0.9158266045 0.0280209916 437.6453 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 4.204010 GB ] [ VIRT MEM : 9.585445 GB ] <<<<< .. .. >>>>> [ WALL TIME: 940.697503 s ] [ CPU TIME: 66095.620257 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 4.204010 GB ] [ VIRT MEM : 9.585445 GB ] <<<<< .. .. >>>>> [ WALL TIME: 940.698643 s ] [ CPU TIME: 66095.702561 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8269733382524674 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.44216521 # PT2 -0.15590827 0.00027657 # rPT2 -0.15165864 0.00026903 # # E+PT2 -279.59807348 0.00027657 # E+rPT2 -279.59382386 0.00026903 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 3.324448676679820E-003 E = -279.442165214167 Variance = 0.915826604478772 PT norm = 0.167394717884472 PT2 = -0.155908267245545 rPT2 = -0.151658641723442 E+PT2 = -279.598073481413 +/- 2.765665628101691E-004 E+rPT2 = -279.593823855891 +/- 2.690281279045504E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.42379851545 Vee = 305.820737347912 Vecp = 0.000000000000000E+000 T = 279.053169399106 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1659 -279.64013854 -0.1956 -279.63365609 -0.2425 -279.62736897 -0.2994 -279.62574326 -0.3624 -279.62416946 -0.4258 -279.62333692 -0.4868 -279.62160549 =========== =================== * Number of unique beta determinants 88063 * Number of unique alpha determinants 87340 .. >>>>> [ RES MEM : 4.337448 GB ] [ VIRT MEM : 9.714420 GB ] <<<<< .. .. >>>>> [ WALL TIME: 955.154062 s ] [ CPU TIME: 67132.578174 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 655360 * Number of threads for diagonalization 72 * Memory(Gb) 1.129416972398758 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -279.4421652334 0.003324 0.160E-02 2 -279.4492515772 0.003308 0.243E-03 3 -279.4496248693 0.003428 0.557E-04 4 -279.4497611996 0.003573 0.219E-04 5 -279.4498086549 0.003637 0.144E-05 6 -279.4498132241 0.003640 0.155E-06 7 -279.4498137454 0.003628 0.285E-07 8 -279.4498138146 0.003622 0.401E-08 9 -279.4498138257 0.003621 0.775E-09 10 -279.4498138275 0.003620 0.102E-09 11 -279.4498138278 0.003620 0.144E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.961842 GB ] [ VIRT MEM : 10.428471 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1108.964511 s ] [ CPU TIME: 77971.179345 s ] <<<<< .. .. >>>>> [ RES MEM : 4.317326 GB ] [ VIRT MEM : 9.694572 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1109.042908 s ] [ CPU TIME: 77976.810366 s ] <<<<< .. * Energy of state 1 -279.4498138277677 * S^2 of state 1 0.3620172347038788E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 4.315243 GB ] [ VIRT MEM : 9.689678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1117.438971 s ] [ CPU TIME: 78132.557517 s ] <<<<< .. * Number of generators 655355 .. >>>>> [ RES MEM : 4.315243 GB ] [ VIRT MEM : 9.689678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1117.440937 s ] [ CPU TIME: 78132.699016 s ] <<<<< .. * Number of selectors 655355 * Number of comb teeth 100 * pt2_n_tasks_max 66 * PT2 Energy denominator -279.4498138277677 .. >>>>> [ RES MEM : 4.373173 GB ] [ VIRT MEM : 9.748276 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1117.753127 s ] [ CPU TIME: 78155.001431 s ] <<<<< .. * Number of generators 655355 .. >>>>> [ RES MEM : 4.373173 GB ] [ VIRT MEM : 9.748276 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1117.755024 s ] [ CPU TIME: 78155.138123 s ] <<<<< .. * Number of selectors 655355 * Number of comb teeth 100 * pt2_n_tasks_max 66 * Number of tasks 871374 * Number of fragmented tasks 23237 * Number of threads for PT2 72 * Memory (Gb) 7.105514909513294 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.5995889110 0.340E-02 0.8972692241 0.0263885941 110.2623 4 -279.5999538685 0.231E-02 0.8971868020 0.0265005258 119.9108 5 -279.6004515279 0.199E-02 0.9010609941 0.0265691616 139.2183 6 -279.6000438897 0.166E-02 0.8967997878 0.0265425876 160.9493 7 -279.5997840503 0.141E-02 0.8933255232 0.0265622212 171.1603 8 -279.6000871254 0.128E-02 0.8957606654 0.0265930639 178.7893 9 -279.5998680340 0.115E-02 0.8947320970 0.0265411457 192.5668 11 -279.6000701852 0.103E-02 0.8959862978 0.0266064503 197.5936 12 -279.6002832832 0.960E-03 0.8967317626 0.0266563361 202.5533 13 -279.5996889505 0.107E-02 0.8936788810 0.0265373648 212.6500 14 -279.5997627499 0.992E-03 0.8942532247 0.0265446500 236.1153 15 -279.5997393545 0.922E-03 0.8939080922 0.0265439452 241.8953 18 -279.5995788921 0.752E-03 0.8929352148 0.0265125702 254.2753 20 -279.5992835388 0.696E-03 0.8916127471 0.0264408247 278.4963 21 -279.5991767423 0.670E-03 0.8912166048 0.0264156722 289.1563 24 -279.5990468172 0.628E-03 0.8908058392 0.0263827504 301.9913 26 -279.5990144643 0.579E-03 0.8906271342 0.0263727458 308.4683 27 -279.5991742830 0.580E-03 0.8913746990 0.0264058858 318.1933 28 -279.5990414131 0.574E-03 0.8895914028 0.0264111018 321.9563 29 -279.5988101926 0.601E-03 0.8877726937 0.0263805039 331.1387 30 -279.5987777104 0.581E-03 0.8875283312 0.0263765504 365.9153 32 -279.5987488895 0.530E-03 0.8883549236 0.0263377841 396.8303 34 -279.5984580144 0.547E-03 0.8861844837 0.0262991905 409.3783 39 -279.5987763994 0.497E-03 0.8875452053 0.0263713200 411.6973 40 -279.5987662642 0.484E-03 0.8875053049 0.0263682993 420.8256 41 -279.5987941012 0.461E-03 0.8877576668 0.0263698426 439.2624 42 -279.5988465204 0.453E-03 0.8881741650 0.0263754520 447.7185 43 -279.5989658430 0.458E-03 0.8888522452 0.0263984166 461.9952 45 -279.5989544576 0.444E-03 0.8883094276 0.0264080160 463.0137 49 -279.5993096930 0.431E-03 0.8908102898 0.0264569777 472.3093 50 -279.5992635663 0.424E-03 0.8906210700 0.0264467202 477.6783 51 -279.5993151841 0.419E-03 0.8908412470 0.0264562705 505.6103 54 -279.5993839705 0.400E-03 0.8910544504 0.0264714380 513.9864 58 -279.5993125537 0.396E-03 0.8908621050 0.0264574659 534.8966 60 -279.5993247316 0.383E-03 0.8908780775 0.0264608887 538.0663 63 -279.5993828503 0.381E-03 0.8910154408 0.0264769647 561.5076 68 -279.5994375411 0.366E-03 0.8914766195 0.0264829655 573.2192 71 -279.5992854549 0.357E-03 0.8901579175 0.0264674727 586.8844 74 -279.5992828444 0.347E-03 0.8901261755 0.0264683086 596.5103 77 -279.5991625336 0.332E-03 0.8893860653 0.0264479655 621.4233 81 -279.5991941404 0.321E-03 0.8896498235 0.0264529701 634.6543 84 -279.5991726624 0.316E-03 0.8899169094 0.0264370288 649.9609 87 -279.5992390363 0.309E-03 0.8902118903 0.0264498870 661.3593 90 -279.5992453431 0.300E-03 0.8903040658 0.0264490334 675.7053 91 -279.5992397959 0.297E-03 0.8901939371 0.0264494348 683.1848 92 -279.5992139356 0.294E-03 0.8900465145 0.0264457198 686.1642 96 -279.5993580315 0.299E-03 0.8910196459 0.0264677418 690.4155 97 -279.5993407021 0.297E-03 0.8909646301 0.0264633379 692.5955 98 -279.5993084104 0.295E-03 0.8907533731 0.0264583118 709.8456 103 -279.5992598596 0.286E-03 0.8904273311 0.0264512154 713.3102 104 -279.5992529262 0.283E-03 0.8904202889 0.0264496685 751.7662 110 -279.5993095330 0.270E-03 0.8908318312 0.0264586897 755.8023 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 5.116932 GB ] [ VIRT MEM : 10.155972 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1876.140038 s ] [ CPU TIME: 132408.747875 s ] <<<<< .. * Number of generators 655355 .. >>>>> [ RES MEM : 5.116932 GB ] [ VIRT MEM : 10.155972 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1876.141944 s ] [ CPU TIME: 132408.883168 s ] <<<<< .. * Number of selectors 655355 * Number of comb teeth 100 * pt2_n_tasks_max 66 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8341594266829816 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.44981383 # PT2 -0.14948165 0.00026576 # rPT2 -0.14562839 0.00025891 # # E+PT2 -279.59929548 0.00026576 # E+rPT2 -279.59544222 0.00025891 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 3.620172347038788E-003 E = -279.449813827768 Variance = 0.890618884810152 PT norm = 0.162663741841485 PT2 = -0.149481647270707 rPT2 = -0.145628393817030 E+PT2 = -279.599295475038 +/- 2.657597841296713E-004 E+rPT2 = -279.595442221585 +/- 2.589091785553839E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.41919993419 Vee = 305.798575737092 Vecp = 0.000000000000000E+000 T = 279.063083815065 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1517 -279.63452519 -0.1659 -279.63867096 -0.1956 -279.63427337 -0.2425 -279.62860917 -0.2994 -279.62677219 -0.3624 -279.62514710 -0.4258 -279.62423922 =========== =================== * Number of unique beta determinants 171815 * Number of unique alpha determinants 168166 .. >>>>> [ RES MEM : 5.153214 GB ] [ VIRT MEM : 10.256706 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1910.030407 s ] [ CPU TIME: 134812.426795 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1310720 * Number of threads for diagonalization 72 * Memory(Gb) 2.245974004268646 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -279.4498138367 0.003620 0.784E-03 2 -279.4532819784 0.004132 0.771E-04 3 -279.4534007510 0.004262 0.166E-04 4 -279.4534329532 0.004415 0.423E-05 5 -279.4534426191 0.004515 0.644E-06 6 -279.4534441957 0.004531 0.114E-06 7 -279.4534444418 0.004532 0.185E-07 8 -279.4534444971 0.004529 0.359E-08 9 -279.4534445063 0.004528 0.438E-09 10 -279.4534445076 0.004527 0.890E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.815254 GB ] [ VIRT MEM : 11.149887 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2234.260395 s ] [ CPU TIME: 157453.169563 s ] <<<<< .. .. >>>>> [ RES MEM : 4.584927 GB ] [ VIRT MEM : 9.683567 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2234.405647 s ] [ CPU TIME: 157458.812632 s ] <<<<< .. * Energy of state 1 -279.4534445076283 * S^2 of state 1 0.4526900476408840E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 4.600086 GB ] [ VIRT MEM : 9.698250 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2251.674484 s ] [ CPU TIME: 157727.125640 s ] <<<<< .. * Number of generators 1310600 .. >>>>> [ RES MEM : 4.600086 GB ] [ VIRT MEM : 9.698250 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2251.677771 s ] [ CPU TIME: 157727.361968 s ] <<<<< .. * Number of selectors 1310600 * Number of comb teeth 100 * pt2_n_tasks_max 132 * PT2 Energy denominator -279.4534445076283 .. >>>>> [ RES MEM : 4.770584 GB ] [ VIRT MEM : 9.869179 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2252.400282 s ] [ CPU TIME: 157778.674762 s ] <<<<< .. * Number of generators 1310600 .. >>>>> [ RES MEM : 4.770584 GB ] [ VIRT MEM : 9.869179 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2252.403513 s ] [ CPU TIME: 157778.907141 s ] <<<<< .. * Number of selectors 1310600 * Number of comb teeth 100 * pt2_n_tasks_max 132 * Number of tasks 1662378 * Number of fragmented tasks 23949 * Number of threads for PT2 72 * Memory (Gb) 14.20576616376638 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.6021078766 0.331E-02 0.8914709971 0.0261507091 226.2312 4 -279.6028950079 0.238E-02 0.8923768448 0.0263873599 243.0181 5 -279.6022330007 0.185E-02 0.8912475435 0.0261823577 283.0451 6 -279.6019859959 0.151E-02 0.8927867058 0.0260836917 298.9152 7 -279.6018639559 0.127E-02 0.8911659245 0.0260825670 326.2992 8 -279.6013474391 0.124E-02 0.8873670050 0.0259981779 380.5052 13 -279.6006776895 0.898E-03 0.8816576259 0.0259138002 432.2762 15 -279.6004828588 0.812E-03 0.8804937493 0.0258778398 452.0461 18 -279.6003105884 0.743E-03 0.8785435993 0.0258677064 467.4802 19 -279.6002654736 0.704E-03 0.8789800029 0.0258390831 511.3874 20 -279.6004882141 0.747E-03 0.8810449347 0.0258520848 539.5388 23 -279.6002691948 0.676E-03 0.8788360534 0.0258371739 570.1981 24 -279.6007249865 0.794E-03 0.8819284138 0.0259057921 573.0149 25 -279.6007577622 0.762E-03 0.8818196232 0.0259167311 605.6852 26 -279.6007319846 0.724E-03 0.8819575676 0.0259018500 616.4979 28 -279.6005306627 0.688E-03 0.8802406307 0.0258854896 644.8761 29 -279.6007562928 0.702E-03 0.8817700739 0.0259216899 653.9521 30 -279.6008441078 0.683E-03 0.8821400149 0.0259418437 707.0002 32 -279.6006458561 0.659E-03 0.8803456144 0.0259306239 712.9321 33 -279.6008049831 0.659E-03 0.8810466639 0.0259667720 719.4390 34 -279.6006626870 0.655E-03 0.8798039725 0.0259528193 735.6047 35 -279.6008144324 0.654E-03 0.8807125459 0.0259781632 760.2370 36 -279.6007021030 0.625E-03 0.8802062003 0.0259532723 787.9238 39 -279.6005062690 0.605E-03 0.8787753775 0.0259289432 820.4501 43 -279.6001035522 0.588E-03 0.8763448522 0.0258588044 882.4391 47 -279.6000677083 0.538E-03 0.8761191805 0.0258512615 906.4802 49 -279.6001006577 0.516E-03 0.8761693685 0.0258601369 929.3556 51 -279.6002505885 0.517E-03 0.8768306016 0.0258907095 965.2272 58 -279.6007155954 0.484E-03 0.8806036491 0.0259435551 1020.3791 63 -279.6005583308 0.463E-03 0.8795130728 0.0259199342 1032.8692 67 -279.6003809281 0.445E-03 0.8781956205 0.0258974056 1062.4961 68 -279.6003420798 0.430E-03 0.8777853866 0.0258958798 1081.5161 73 -279.6002515822 0.421E-03 0.8772272970 0.0258830019 1141.0217 78 -279.6003084010 0.398E-03 0.8776988629 0.0258892111 1186.4522 83 -279.6001863595 0.383E-03 0.8769235988 0.0258680710 1193.3881 84 -279.6001609509 0.371E-03 0.8766231559 0.0258671337 1207.8021 89 -279.6000867530 0.355E-03 0.8763618603 0.0258501289 1231.9018 91 -279.6000421649 0.348E-03 0.8760611970 0.0258426132 1255.6101 93 -279.5999930686 0.338E-03 0.8759786747 0.0258275344 1299.1961 103 -279.5999420563 0.316E-03 0.8758037271 0.0258164717 1315.9840 104 -279.5999320050 0.313E-03 0.8757852609 0.0258137220 1379.0046 109 -279.5999405589 0.302E-03 0.8758937994 0.0258134477 1394.1382 112 -279.5998118053 0.284E-03 0.8750246794 0.0257939623 1398.7291 113 -279.5998023436 0.282E-03 0.8750577605 0.0257898497 1404.2681 117 -279.5997329875 0.275E-03 0.8747203597 0.0257770313 1455.4859 124 -279.5997700310 0.264E-03 0.8748083832 0.0257881845 1461.2657 126 -279.5997880680 0.256E-03 0.8749566090 0.0257914834 1506.3216 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 5.864639 GB ] [ VIRT MEM : 10.811230 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3771.596917 s ] [ CPU TIME: 266262.769776 s ] <<<<< .. * Number of generators 1310600 .. >>>>> [ RES MEM : 5.864639 GB ] [ VIRT MEM : 10.811230 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3771.600184 s ] [ CPU TIME: 266263.004435 s ] <<<<< .. * Number of selectors 1310600 * Number of comb teeth 100 * pt2_n_tasks_max 132 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8376830031535876 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.45344451 # PT2 -0.14631645 0.00025241 # rPT2 -0.14263823 0.00024607 # # E+PT2 -279.59976096 0.00025241 # E+rPT2 -279.59608273 0.00024607 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 4.526900476408840E-003 E = -279.453444507628 Variance = 0.874792576680173 PT norm = 0.160583501774630 PT2 = -0.146316447695195 rPT2 = -0.142638227027875 E+PT2 = -279.599760955323 +/- 2.524123310092204E-004 E+rPT2 = -279.596082734656 +/- 2.460669866051622E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.42130751706 Vee = 305.789745088685 Vecp = 0.000000000000000E+000 T = 279.070391366485 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1456 -279.62663677 -0.1517 -279.63221915 -0.1659 -279.63727854 -0.1956 -279.63422725 -0.2425 -279.62913138 -0.2994 -279.62729259 -0.3624 -279.62569712 =========== =================== * Number of unique beta determinants 330062 * Number of unique alpha determinants 331828 .. >>>>> [ RES MEM : 5.525875 GB ] [ VIRT MEM : 10.929169 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3849.652070 s ] [ CPU TIME: 271763.684813 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2621440 * Number of threads for diagonalization 72 * Memory(Gb) 4.456958491355181 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -279.4534445087 0.004527 0.336E-03 2 -279.4550072487 0.004940 0.144E-04 3 -279.4550378309 0.004957 0.335E-05 4 -279.4550423375 0.004986 0.416E-06 5 -279.4550433773 0.005005 0.848E-07 6 -279.4550435819 0.005005 0.165E-07 7 -279.4550436201 0.005007 0.183E-08 8 -279.4550436259 0.005008 0.468E-09 9 -279.4550436271 0.005007 0.840E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.821747 GB ] [ VIRT MEM : 13.807774 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4543.694364 s ] [ CPU TIME: 318890.361546 s ] <<<<< .. .. >>>>> [ RES MEM : 5.478157 GB ] [ VIRT MEM : 10.876610 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4543.971163 s ] [ CPU TIME: 318896.363607 s ] <<<<< .. * Energy of state 1 -279.4550436271385 * S^2 of state 1 0.5007241056466940E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 5.301041 GB ] [ VIRT MEM : 10.700386 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4579.419434 s ] [ CPU TIME: 319396.285196 s ] <<<<< .. * Number of generators 2620631 .. >>>>> [ RES MEM : 5.301041 GB ] [ VIRT MEM : 10.700386 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4579.425524 s ] [ CPU TIME: 319396.710616 s ] <<<<< .. * Number of selectors 2620631 * Number of comb teeth 100 * pt2_n_tasks_max 263 * PT2 Energy denominator -279.4550436271385 .. >>>>> [ RES MEM : 5.604939 GB ] [ VIRT MEM : 11.006378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4581.209138 s ] [ CPU TIME: 319504.500250 s ] <<<<< .. * Number of generators 2620631 .. >>>>> [ RES MEM : 5.604939 GB ] [ VIRT MEM : 11.006378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4581.215219 s ] [ CPU TIME: 319504.936931 s ] <<<<< .. * Number of selectors 2620631 * Number of comb teeth 100 * pt2_n_tasks_max 263 * Number of tasks 3211962 * Number of fragmented tasks 24141 * Number of threads for PT2 72 * Memory (Gb) 28.40621946517378 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.6003013505 0.359E-02 0.8751079953 0.0253707153 366.2466 4 -279.5997461276 0.249E-02 0.8714930756 0.0253025644 412.6437 5 -279.6009411291 0.232E-02 0.8774802202 0.0255498352 475.4812 6 -279.6012267744 0.189E-02 0.8784529249 0.0256195211 549.2512 7 -279.6008377469 0.164E-02 0.8759292755 0.0255630027 562.5789 8 -279.6007605947 0.142E-02 0.8740356461 0.0255995877 630.0926 9 -279.6004828302 0.128E-02 0.8716427319 0.0255646991 661.3026 10 -279.6005216566 0.114E-02 0.8724910487 0.0255577506 689.3077 12 -279.6005489576 0.108E-02 0.8698602965 0.0256454825 745.0518 13 -279.6004098314 0.999E-03 0.8691714387 0.0256210242 782.6228 14 -279.6010878993 0.115E-02 0.8735356514 0.0257280620 849.1956 15 -279.6010643256 0.107E-02 0.8735155388 0.0257168620 872.8138 17 -279.6011663701 0.919E-03 0.8738308563 0.0257360657 902.7137 18 -279.6011216906 0.866E-03 0.8732754231 0.0257341936 916.7406 19 -279.6008064185 0.879E-03 0.8714119086 0.0256833078 962.1759 20 -279.6007920426 0.808E-03 0.8712499100 0.0256735367 1051.5586 22 -279.6003290147 0.800E-03 0.8682116093 0.0255993106 1086.9385 23 -279.6002258231 0.771E-03 0.8678704113 0.0255763331 1093.8773 24 -279.6001522702 0.741E-03 0.8681419871 0.0255415108 1147.9866 26 -279.6000859776 0.742E-03 0.8679417280 0.0255233810 1188.7418 27 -279.6001595908 0.717E-03 0.8685104328 0.0255350415 1251.7577 28 -279.6002816108 0.702E-03 0.8692912883 0.0255546312 1297.7586 29 -279.6004114679 0.690E-03 0.8705486594 0.0255658908 1317.8026 30 -279.6003362207 0.670E-03 0.8698826529 0.0255575743 1333.5932 31 -279.6001302466 0.641E-03 0.8688664666 0.0255199612 1371.3609 32 -279.6001913082 0.624E-03 0.8692958100 0.0255289439 1405.5568 33 -279.6003028890 0.615E-03 0.8697164120 0.0255534667 1411.9818 34 -279.6002632326 0.598E-03 0.8694223335 0.0255483931 1477.3777 35 -279.6002531143 0.580E-03 0.8693043151 0.0255463710 1488.0158 37 -279.6003342488 0.565E-03 0.8693083464 0.0255738088 1502.4858 39 -279.6006378649 0.579E-03 0.8717213902 0.0256103708 1553.7887 40 -279.6005882330 0.566E-03 0.8711269611 0.0256104431 1604.5807 41 -279.6006893637 0.542E-03 0.8719789404 0.0256192426 1667.9988 42 -279.6008444374 0.551E-03 0.8729939086 0.0256439339 1681.1086 43 -279.6007632085 0.544E-03 0.8724663787 0.0256321075 1753.1833 46 -279.6006952117 0.517E-03 0.8724342995 0.0256144941 1774.5681 47 -279.6007642762 0.511E-03 0.8733947386 0.0256128019 1789.0718 48 -279.6007019562 0.504E-03 0.8728530356 0.0256066107 1862.1248 49 -279.6007291435 0.500E-03 0.8733317390 0.0255981488 1868.8006 53 -279.6010040157 0.490E-03 0.8746557763 0.0256531680 1911.6197 54 -279.6009156933 0.489E-03 0.8741629690 0.0256378861 1955.5427 58 -279.6007507946 0.466E-03 0.8735900295 0.0256012492 2014.4464 59 -279.6007611172 0.458E-03 0.8736663291 0.0256021453 2041.5877 61 -279.6008847788 0.452E-03 0.8744809543 0.0256212402 2066.2211 64 -279.6009540811 0.437E-03 0.8750719257 0.0256309637 2105.4093 67 -279.6009429464 0.449E-03 0.8748911169 0.0256336415 2161.7366 71 -279.6009222459 0.424E-03 0.8747569169 0.0256294225 2217.3545 73 -279.6009072362 0.414E-03 0.8746137616 0.0256296282 2230.9484 74 -279.6009557379 0.411E-03 0.8749068141 0.0256384983 2234.3297 75 -279.6009483385 0.406E-03 0.8748507210 0.0256378120 2264.0411 77 -279.6008094146 0.407E-03 0.8741488771 0.0256098199 2278.6367 78 -279.6007726111 0.403E-03 0.8739047552 0.0256034136 2341.2216 79 -279.6006809687 0.409E-03 0.8732278216 0.0255906438 2360.1217 80 -279.6006534139 0.408E-03 0.8728840237 0.0255918901 2391.9367 84 -279.6006979458 0.402E-03 0.8731331430 0.0255994837 2394.8076 86 -279.6007648013 0.396E-03 0.8734859852 0.0256124777 2441.1867 87 -279.6007927276 0.392E-03 0.8737905066 0.0256141185 2452.0089 89 -279.6006948275 0.390E-03 0.8731412409 0.0255970720 2473.7759 91 -279.6006573510 0.383E-03 0.8728547150 0.0255921069 2554.6459 96 -279.6007174485 0.373E-03 0.8735729335 0.0255921284 2592.5187 97 -279.6007352130 0.369E-03 0.8738420926 0.0255909254 2696.2275 104 -279.6005988337 0.351E-03 0.8728347352 0.0255719342 2701.4296 105 -279.6005593595 0.350E-03 0.8725755902 0.0255655416 2717.9548 106 -279.6005830550 0.333E-03 0.8728561518 0.0255651906 2739.2336 111 -279.6006351521 0.320E-03 0.8730124005 0.0255788209 2818.3326 113 -279.6007105249 0.319E-03 0.8735055594 0.0255904656 2833.0796 114 -279.6007648112 0.321E-03 0.8738815335 0.0255978513 2857.0746 120 -279.6006137199 0.299E-03 0.8729363823 0.0255747705 2872.2761 121 -279.6005936815 0.297E-03 0.8727721562 0.0255721209 2880.9969 123 -279.6006022628 0.293E-03 0.8727956285 0.0255748302 2922.0837 124 -279.6006221754 0.291E-03 0.8729428301 0.0255776157 2976.1986 125 -279.6006109916 0.289E-03 0.8728568979 0.0255761996 2987.2132 126 -279.6005935869 0.287E-03 0.8728169600 0.0255716916 3001.3699 128 -279.6005466137 0.274E-03 0.8724152130 0.0255672915 3007.1390 129 -279.6005671285 0.272E-03 0.8725526306 0.0255706318 3104.5761 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.512241 GB ] [ VIRT MEM : 12.098061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7696.130959 s ] [ CPU TIME: 539972.008716 s ] <<<<< .. * Number of generators 2620631 .. >>>>> [ RES MEM : 7.512241 GB ] [ VIRT MEM : 12.098061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7696.137246 s ] [ CPU TIME: 539972.459599 s ] <<<<< .. * Number of selectors 2620631 * Number of comb teeth 100 * pt2_n_tasks_max 263 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8387315202949612 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.45504363 # PT2 -0.14547315 0.00026172 # rPT2 -0.14184714 0.00025520 # # E+PT2 -279.60051677 0.00026172 # E+rPT2 -279.59689077 0.00025520 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 5.007241056466940E-003 E = -279.455043627138 Variance = 0.872244413298286 PT norm = 0.159883642643564 PT2 = -0.145473145611250 rPT2 = -0.141847138530962 E+PT2 = -279.600516772750 +/- 2.617222350425769E-004 E+rPT2 = -279.596890765669 +/- 2.551986483465889E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.42290122605 Vee = 305.786417738354 Vecp = 0.000000000000000E+000 T = 279.073713306295 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1426 -279.74177580 -0.1456 -279.64439064 -0.1517 -279.63729687 -0.1659 -279.63858779 -0.1956 -279.63497093 -0.2425 -279.62985341 -0.2994 -279.62790244 =========== =================== * Number of unique beta determinants 606685 * Number of unique alpha determinants 619473 .. >>>>> [ RES MEM : 6.978615 GB ] [ VIRT MEM : 12.608425 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7897.967771 s ] [ CPU TIME: 554049.279853 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5242880 * Number of threads for diagonalization 72 * Memory(Gb) 8.783268965780735 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -279.4550436285 0.005007 0.356E-03 2 -279.4567444327 0.005537 0.146E-04 3 -279.4567779904 0.005588 0.361E-05 4 -279.4567827191 0.005626 0.380E-06 5 -279.4567837564 0.005654 0.739E-07 6 -279.4567840027 0.005665 0.192E-07 7 -279.4567840503 0.005670 0.270E-08 8 -279.4567840585 0.005670 0.574E-09 9 -279.4567840601 0.005669 0.975E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 11.613270 GB ] [ VIRT MEM : 18.411228 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9682.497990 s ] [ CPU TIME: 678396.234055 s ] <<<<< .. .. >>>>> [ RES MEM : 6.769505 GB ] [ VIRT MEM : 12.393635 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9682.981948 s ] [ CPU TIME: 678403.341748 s ] <<<<< .. * Energy of state 1 -279.4567840600502 * S^2 of state 1 0.5669408172048336E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 6.308094 GB ] [ VIRT MEM : 11.575317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9749.852154 s ] [ CPU TIME: 679333.974339 s ] <<<<< .. * Number of generators 5240390 .. >>>>> [ RES MEM : 6.308094 GB ] [ VIRT MEM : 11.575317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9749.863857 s ] [ CPU TIME: 679334.815175 s ] <<<<< .. * Number of selectors 5240390 * Number of comb teeth 100 * pt2_n_tasks_max 525 * PT2 Energy denominator -279.4567840600502 .. >>>>> [ RES MEM : 7.315590 GB ] [ VIRT MEM : 12.586407 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9753.626158 s ] [ CPU TIME: 679528.913527 s ] <<<<< .. * Number of generators 5240390 .. >>>>> [ RES MEM : 7.315590 GB ] [ VIRT MEM : 12.586407 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9753.637343 s ] [ CPU TIME: 679528.924628 s ] <<<<< .. * Number of selectors 5240390 * Number of comb teeth 100 * pt2_n_tasks_max 525 * Number of tasks 6218755 * Number of fragmented tasks 24361 * Number of threads for PT2 72 * Memory (Gb) 29.34305707849562 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.5975652967 0.164E-02 0.8481325028 0.0246630702 730.2056 4 -279.5988892358 0.182E-02 0.8555921396 0.0249226320 767.5969 5 -279.5989051555 0.140E-02 0.8564981369 0.0249098441 910.8955 6 -279.5991113134 0.114E-02 0.8568657132 0.0249576238 1042.8925 7 -279.5996168111 0.109E-02 0.8585193593 0.0250786577 1182.9409 8 -279.5996383920 0.948E-03 0.8597834058 0.0250491245 1332.6650 9 -279.5997316156 0.838E-03 0.8599509016 0.0250885101 1403.2975 10 -279.5993909637 0.825E-03 0.8579521432 0.0250427422 1473.7543 11 -279.5996825445 0.797E-03 0.8589279650 0.0251121933 1539.5645 12 -279.5998337600 0.743E-03 0.8608345180 0.0251018108 1594.6245 13 -279.5999257216 0.688E-03 0.8610886997 0.0251227275 1661.1294 14 -279.6001012498 0.661E-03 0.8617891938 0.0251620472 1772.9269 15 -279.6001658111 0.618E-03 0.8627696590 0.0251576647 1902.6045 17 -279.6003111007 0.586E-03 0.8625091300 0.0252144355 1956.6122 18 -279.6002965301 0.552E-03 0.8623720282 0.0252115340 2088.4786 19 -279.6001707329 0.537E-03 0.8621017252 0.0251743160 2119.2341 20 -279.6003207117 0.581E-03 0.8628799031 0.0251964617 2240.0395 21 -279.6003457129 0.553E-03 0.8629025708 0.0252040452 2248.9836 22 -279.6003415064 0.527E-03 0.8630543961 0.0251948068 2315.9865 23 -279.6002740707 0.508E-03 0.8629707639 0.0251755170 2332.0344 24 -279.6004230445 0.508E-03 0.8636468460 0.0252057930 2449.8737 25 -279.6004624396 0.489E-03 0.8639072365 0.0252139524 2494.2964 26 -279.6004979902 0.448E-03 0.8642417639 0.0252150966 2521.2923 27 -279.6004167525 0.438E-03 0.8631816634 0.0252174627 2662.4502 28 -279.6005776080 0.452E-03 0.8641582442 0.0252451307 2764.8054 29 -279.6006779381 0.448E-03 0.8650045613 0.0252539998 2865.5345 30 -279.6007110874 0.434E-03 0.8653217027 0.0252548726 2881.5052 31 -279.6005831398 0.439E-03 0.8646669468 0.0252288448 2936.6939 32 -279.6003415066 0.463E-03 0.8630073505 0.0251930623 3095.5564 34 -279.6003064455 0.438E-03 0.8628054666 0.0251865258 3209.0775 35 -279.6003195731 0.425E-03 0.8627186410 0.0251928922 3269.6730 37 -279.6003560994 0.411E-03 0.8631800542 0.0251878985 3348.5589 38 -279.6004679493 0.415E-03 0.8637038553 0.0252119877 3366.8005 39 -279.6004945442 0.405E-03 0.8641262651 0.0252062028 3407.5856 40 -279.6004667060 0.396E-03 0.8643562630 0.0251907128 3457.1586 41 -279.6003941971 0.393E-03 0.8641722706 0.0251694052 3561.3584 42 -279.6002593778 0.389E-03 0.8631269837 0.0251545187 3658.6298 43 -279.6002698730 0.379E-03 0.8629341447 0.0251626641 3789.3073 47 -279.6005955276 0.377E-03 0.8654389975 0.0252014569 3939.8146 49 -279.6006654119 0.368E-03 0.8654924839 0.0252215400 3982.8786 50 -279.6008049038 0.387E-03 0.8666671571 0.0252352280 4061.4157 51 -279.6007845801 0.380E-03 0.8661981519 0.0252412471 4075.0715 52 -279.6007713920 0.372E-03 0.8660974055 0.0252387088 4125.8944 53 -279.6008606439 0.369E-03 0.8666857898 0.0252517615 4151.8981 54 -279.6008488635 0.362E-03 0.8664414733 0.0252535653 4179.9866 55 -279.6007065814 0.383E-03 0.8654272009 0.0252334015 4187.5716 56 -279.6008501897 0.403E-03 0.8662591020 0.0252591415 4316.7375 58 -279.6010003082 0.403E-03 0.8669022568 0.0252907503 4330.4022 60 -279.6008768788 0.408E-03 0.8662191589 0.0252663366 4345.0333 61 -279.6007931299 0.410E-03 0.8656769088 0.0252519216 4450.4653 62 -279.6008817007 0.413E-03 0.8661236226 0.0252689800 4470.7888 63 -279.6008479037 0.407E-03 0.8659216725 0.0252631113 4527.2305 65 -279.6008293270 0.400E-03 0.8657245488 0.0252624769 4531.2397 67 -279.6008308707 0.388E-03 0.8658874189 0.0252595599 4596.5487 68 -279.6008699386 0.384E-03 0.8660877424 0.0252666525 4637.4198 69 -279.6008367236 0.380E-03 0.8660422350 0.0252570627 4686.7445 70 -279.6007905439 0.377E-03 0.8656780020 0.0252515264 4727.8827 73 -279.6007600462 0.377E-03 0.8657174060 0.0252385555 4756.2885 74 -279.6007773452 0.381E-03 0.8656482358 0.0252471000 4887.1653 76 -279.6007883760 0.371E-03 0.8659579355 0.0252425154 4924.3927 77 -279.6007659721 0.367E-03 0.8658929758 0.0252362026 4961.3292 78 -279.6007224370 0.365E-03 0.8657600074 0.0252255995 4982.2479 80 -279.6008338516 0.369E-03 0.8665942498 0.0252404134 5099.8775 82 -279.6008758040 0.364E-03 0.8668072985 0.0252478053 5107.3204 83 -279.6009397840 0.365E-03 0.8670041779 0.0252643604 5137.5734 85 -279.6010647143 0.372E-03 0.8678887813 0.0252827606 5234.3885 86 -279.6011759814 0.384E-03 0.8685911909 0.0253011692 5264.5715 87 -279.6011799343 0.380E-03 0.8687146163 0.0252995810 5301.6483 90 -279.6013274594 0.373E-03 0.8693795328 0.0253294282 5345.3435 91 -279.6012651630 0.374E-03 0.8690128237 0.0253185785 5415.9186 92 -279.6013351619 0.376E-03 0.8695595810 0.0253270005 5433.2417 95 -279.6013099625 0.367E-03 0.8693989862 0.0253227692 5464.7064 96 -279.6012864205 0.366E-03 0.8692103376 0.0253195364 5513.7449 97 -279.6012582644 0.363E-03 0.8691184192 0.0253122886 5557.2915 98 -279.6011867620 0.366E-03 0.8686260843 0.0253011970 5622.6508 100 -279.6012409225 0.363E-03 0.8688402597 0.0253134843 5670.0239 103 -279.6011464816 0.358E-03 0.8682201583 0.0252989549 5697.0480 104 -279.6011036710 0.357E-03 0.8678998715 0.0252932668 5742.4177 105 -279.6011093648 0.354E-03 0.8678725025 0.0252955179 5870.4713 111 -279.6010846786 0.332E-03 0.8677120044 0.0252925796 5957.5992 114 -279.6011006546 0.325E-03 0.8676764302 0.0252984205 6021.1242 118 -279.6010406944 0.317E-03 0.8671911157 0.0252912875 6068.8309 120 -279.6009720934 0.311E-03 0.8667364084 0.0252809409 6184.2907 121 -279.6010024911 0.309E-03 0.8669920460 0.0252843060 6189.6420 123 -279.6009414061 0.310E-03 0.8665378430 0.0252762163 6264.4319 124 -279.6009311827 0.307E-03 0.8664280815 0.0252753801 6284.7875 126 -279.6009361554 0.303E-03 0.8664231247 0.0252776743 6357.3903 128 -279.6009263609 0.299E-03 0.8663719848 0.0252756447 6423.7607 129 -279.6009065843 0.297E-03 0.8662378541 0.0252728555 6490.3705 131 -279.6009099130 0.290E-03 0.8660677826 0.0252795304 6495.5946 135 -279.6009564011 0.286E-03 0.8662615450 0.0252882077 6527.5358 136 -279.6009567241 0.284E-03 0.8663070355 0.0252870694 6549.6996 137 -279.6009392413 0.282E-03 0.8661825191 0.0252841048 6595.2595 138 -279.6009397235 0.280E-03 0.8662383601 0.0252828448 6672.2577 141 -279.6009444746 0.279E-03 0.8663607967 0.0252810090 6676.6904 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.944809 GB ] [ VIRT MEM : 13.285603 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16450.984994 s ] [ CPU TIME: 1150621.973632 s ] <<<<< .. * Number of generators 5240390 .. >>>>> [ RES MEM : 8.944809 GB ] [ VIRT MEM : 13.285603 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16450.996654 s ] [ CPU TIME: 1150621.985204 s ] <<<<< .. * Number of selectors 5240390 * Number of comb teeth 100 * pt2_n_tasks_max 525 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8402335149067642 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.45678406 # PT2 -0.14416041 0.00027860 # rPT2 -0.14060576 0.00027173 # # E+PT2 -279.60094447 0.00027860 # E+rPT2 -279.59738982 0.00027173 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 5.669408172048336E-003 E = -279.456784060050 Variance = 0.866360796745448 PT norm = 0.159000028256235 PT2 = -0.144160414540486 rPT2 = -0.140605759081730 E+PT2 = -279.600944474591 +/- 2.786004542187286E-004 E+rPT2 = -279.597389819132 +/- 2.717308247954422E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.42471995623 Vee = 305.782722771280 Vecp = 0.000000000000000E+000 T = 279.077486570639 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1418 -279.65391548 -0.1426 -279.68488133 -0.1456 -279.65139872 -0.1517 -279.64054439 -0.1659 -279.63962340 -0.1956 -279.63558840 -0.2425 -279.63043400 =========== =================== * Number of unique beta determinants 1070067 * Number of unique alpha determinants 1102755 .. >>>>> [ RES MEM : 9.291813 GB ] [ VIRT MEM : 15.589355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17120.818162 s ] [ CPU TIME: 1197320.972144 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10485760 * Number of threads for diagonalization 72 * Memory(Gb) 17.16408400237560 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -279.4567840601 0.005669 0.366E-03 2 -279.4585921757 0.006293 0.135E-04 3 -279.4586239709 0.006328 0.360E-05 4 -279.4586281256 0.006351 0.161E-06 5 -279.4586286286 0.006360 0.246E-07 6 -279.4586287097 0.006364 0.677E-08 7 -279.4586287284 0.006367 0.132E-08 8 -279.4586287323 0.006368 0.194E-09 9 -279.4586287330 0.006368 0.384E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 19.796463 GB ] [ VIRT MEM : 28.408730 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23083.075615 s ] [ CPU TIME: 1613450.540218 s ] <<<<< .. .. >>>>> [ RES MEM : 10.108974 GB ] [ VIRT MEM : 16.375511 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23084.109068 s ] [ CPU TIME: 1613457.034779 s ] <<<<< .. * Energy of state 1 -279.4586287330078 * S^2 of state 1 0.6368262244116719E-02 * Saved determinants 10485760 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.896523 GB ] [ VIRT MEM : 13.244514 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23219.187679 s ] [ CPU TIME: 1615192.420991 s ] <<<<< .. * Number of generators 10479555 .. >>>>> [ RES MEM : 8.896523 GB ] [ VIRT MEM : 13.244514 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23219.210656 s ] [ CPU TIME: 1615194.071632 s ] <<<<< .. * Number of selectors 10479555 * Number of comb teeth 100 * pt2_n_tasks_max 870 * PT2 Energy denominator -279.4586287330078 .. >>>>> [ RES MEM : 10.734077 GB ] [ VIRT MEM : 15.081676 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23227.100163 s ] [ CPU TIME: 1615563.910589 s ] <<<<< .. * Number of generators 10479555 .. >>>>> [ RES MEM : 10.734077 GB ] [ VIRT MEM : 15.081676 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23227.122088 s ] [ CPU TIME: 1615563.932401 s ] <<<<< .. * Number of selectors 10479555 * Number of comb teeth 100 * pt2_n_tasks_max 870 * Number of tasks 11944937 * Number of fragmented tasks 24522 * Number of threads for PT2 72 * Memory (Gb) 29.88826139587909 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.6029981567 0.288E-02 0.8730313988 0.0250925231 1387.8484 4 -279.6029112240 0.193E-02 0.8688683445 0.0251970162 1698.2485 5 -279.6018351733 0.200E-02 0.8634731068 0.0249901234 2052.1273 6 -279.6020139535 0.162E-02 0.8662470102 0.0249856784 2308.7391 7 -279.6013733723 0.152E-02 0.8640491800 0.0248341598 2525.5660 8 -279.6006203763 0.156E-02 0.8572365583 0.0247811613 2973.2013 9 -279.6010791838 0.145E-02 0.8587457045 0.0249019936 3138.5670 10 -279.6011419852 0.129E-02 0.8587140329 0.0249263370 3268.1078 11 -279.6013579603 0.122E-02 0.8602883170 0.0249531949 3370.6316 12 -279.6008768945 0.121E-02 0.8570231256 0.0248720495 3625.8995 13 -279.6007598306 0.112E-02 0.8555138232 0.0248773631 3769.4655 14 -279.6006411273 0.104E-02 0.8547291250 0.0248573912 4017.0865 15 -279.6005859844 0.969E-03 0.8532114730 0.0248771729 4312.8948 17 -279.6004390412 0.830E-03 0.8513890727 0.0248829036 4415.8055 18 -279.6001860594 0.822E-03 0.8496718363 0.0248447151 4614.5238 19 -279.6001776271 0.777E-03 0.8506283483 0.0248164155 4855.3965 20 -279.6000938288 0.779E-03 0.8498227067 0.0248129977 5105.9439 21 -279.6001267377 0.741E-03 0.8497363701 0.0248275698 5125.2564 22 -279.6001879733 0.709E-03 0.8501467854 0.0248358956 5338.1854 23 -279.6002774736 0.683E-03 0.8513564349 0.0248364899 5339.2134 24 -279.5999828555 0.718E-03 0.8493195232 0.0247936375 5585.3072 25 -279.6000610937 0.693E-03 0.8496582423 0.0248090941 5692.0044 26 -279.5998989235 0.703E-03 0.8489013201 0.0247777508 5745.6514 27 -279.5999134919 0.677E-03 0.8488095383 0.0247838834 6006.6585 28 -279.6002718408 0.746E-03 0.8506400232 0.0248531235 6188.1153 29 -279.6003403684 0.722E-03 0.8511826006 0.0248625422 6462.7832 30 -279.6002004135 0.712E-03 0.8498788687 0.0248527829 6795.1116 32 -279.6005539540 0.707E-03 0.8526880415 0.0249073958 7021.9648 33 -279.6006449570 0.692E-03 0.8535100224 0.0249151944 7110.9289 34 -279.6006574089 0.656E-03 0.8533899135 0.0249225437 7318.0178 35 -279.6007850973 0.650E-03 0.8540916191 0.0249453876 7382.0749 36 -279.6007734235 0.631E-03 0.8537926060 0.0249503941 7568.9249 38 -279.6009197028 0.637E-03 0.8550529335 0.0249616987 7743.1296 39 -279.6008673501 0.604E-03 0.8550589999 0.0249408452 7772.1495 40 -279.6008898451 0.590E-03 0.8554896743 0.0249356066 7908.5614 41 -279.6008850848 0.575E-03 0.8553814866 0.0249390673 8065.5718 42 -279.6009274586 0.560E-03 0.8554220215 0.0249524065 8267.7076 43 -279.6010221946 0.555E-03 0.8560743479 0.0249668621 8524.7514 45 -279.6009484941 0.533E-03 0.8558761719 0.0249489631 8609.9375 46 -279.6009616691 0.522E-03 0.8559657160 0.0249526135 8621.8850 47 -279.6010386105 0.516E-03 0.8565015398 0.0249624154 8853.4344 48 -279.6011206984 0.512E-03 0.8570529453 0.0249755904 8931.5202 49 -279.6010599324 0.505E-03 0.8568129758 0.0249623507 9082.1215 50 -279.6012726672 0.506E-03 0.8584090699 0.0249897292 9105.7842 51 -279.6013752448 0.507E-03 0.8591479594 0.0250044938 9211.5850 52 -279.6012578249 0.511E-03 0.8584959181 0.0249828874 9416.0148 55 -279.6014071605 0.496E-03 0.8590472519 0.0250156799 9540.9608 56 -279.6013276585 0.498E-03 0.8585562063 0.0250011848 9594.3475 58 -279.6011930292 0.502E-03 0.8575810302 0.0249838271 9674.1789 59 -279.6011616535 0.495E-03 0.8573399050 0.0249803477 9711.4110 60 -279.6013188496 0.511E-03 0.8583990990 0.0250049038 9723.1949 61 -279.6013225950 0.503E-03 0.8584014703 0.0250060271 9873.1044 62 -279.6013052440 0.488E-03 0.8581886676 0.0250062468 10001.8206 63 -279.6012429473 0.485E-03 0.8578834281 0.0249933204 10128.3915 65 -279.6013580283 0.477E-03 0.8589350691 0.0250036747 10195.7755 68 -279.6013760160 0.449E-03 0.8593025537 0.0249982015 10308.1916 69 -279.6013641615 0.443E-03 0.8591639852 0.0249973000 10461.7426 71 -279.6014249277 0.456E-03 0.8595694818 0.0250081182 10596.0744 74 -279.6014504807 0.445E-03 0.8596926653 0.0250112432 10771.7224 76 -279.6015043219 0.437E-03 0.8600323909 0.0250202251 10834.3138 77 -279.6014390732 0.436E-03 0.8595101989 0.0250115932 10987.4187 78 -279.6014113742 0.431E-03 0.8594150949 0.0250046801 11145.0006 80 -279.6014828496 0.426E-03 0.8599608511 0.0250137545 11181.6495 81 -279.6014704108 0.420E-03 0.8597615552 0.0250147400 11284.1273 82 -279.6014711999 0.415E-03 0.8598151737 0.0250135435 11415.7448 84 -279.6014141476 0.408E-03 0.8594349087 0.0250048109 11503.2208 85 -279.6014096558 0.403E-03 0.8593996101 0.0250037312 11547.5813 86 -279.6014182417 0.398E-03 0.8594725774 0.0250043362 11649.7939 87 -279.6013548099 0.399E-03 0.8591140704 0.0249924341 11789.9226 89 -279.6013865579 0.395E-03 0.8591570913 0.0250009626 11822.7785 90 -279.6013980694 0.391E-03 0.8593194231 0.0250007152 11843.5509 91 -279.6013974762 0.386E-03 0.8593529447 0.0249996954 11946.1844 92 -279.6014008790 0.382E-03 0.8593452446 0.0250000380 12021.2075 94 -279.6014256418 0.369E-03 0.8596074802 0.0250006717 12049.9118 95 -279.6013367922 0.376E-03 0.8590321281 0.0249869179 12224.5519 97 -279.6013316470 0.368E-03 0.8589692314 0.0249870784 12290.1225 98 -279.6013530257 0.365E-03 0.8591175915 0.0249904506 12332.3391 100 -279.6014270111 0.362E-03 0.8595911311 0.0250026531 12396.4584 103 -279.6013532047 0.356E-03 0.8590526887 0.0249929930 12489.2809 104 -279.6013623747 0.353E-03 0.8590868360 0.0249944679 12665.9535 105 -279.6013220935 0.352E-03 0.8587838337 0.0249893807 12743.2894 107 -279.6014291301 0.344E-03 0.8595554513 0.0250045006 12750.6467 108 -279.6013454218 0.350E-03 0.8589637742 0.0249928785 12846.5601 109 -279.6013676388 0.348E-03 0.8591365946 0.0249956123 12852.5761 111 -279.6013654979 0.343E-03 0.8591040036 0.0249960358 12998.8191 113 -279.6014072074 0.339E-03 0.8593355929 0.0250037511 13024.2637 114 -279.6014001813 0.336E-03 0.8592807285 0.0250032621 13114.3597 116 -279.6013252093 0.322E-03 0.8588643740 0.0249890470 13156.0365 117 -279.6013511327 0.320E-03 0.8590451065 0.0249928447 13296.8795 119 -279.6013469633 0.315E-03 0.8590374244 0.0249913065 13322.2796 120 -279.6012970949 0.317E-03 0.8586427591 0.0249855882 13431.5669 122 -279.6013486087 0.313E-03 0.8589141384 0.0249953530 13523.0191 123 -279.6013905905 0.314E-03 0.8590829544 0.0250046872 13606.8104 124 -279.6013697455 0.312E-03 0.8590699244 0.0249984563 13706.0465 125 -279.6014085646 0.312E-03 0.8593218914 0.0250042924 13803.8600 126 -279.6013234256 0.321E-03 0.8587964130 0.0249899268 13871.6809 128 -279.6013504533 0.317E-03 0.8590562983 0.0249910924 13994.2095 129 -279.6013376512 0.315E-03 0.8589775589 0.0249891325 14035.6105 131 -279.6013180531 0.312E-03 0.8588558978 0.0249857456 14174.8368 134 -279.6012785768 0.306E-03 0.8587337947 0.0249762033 14185.7984 135 -279.6012676846 0.304E-03 0.8586394619 0.0249750479 14264.9083 137 -279.6012397990 0.301E-03 0.8585853483 0.0249673103 14421.9575 138 -279.6012173028 0.296E-03 0.8585265600 0.0249613365 14486.4355 141 -279.6012458654 0.291E-03 0.8586222299 0.0249682584 14585.8545 143 -279.6012463281 0.287E-03 0.8585029762 0.0249717510 14742.8925 144 -279.6012408608 0.285E-03 0.8585506405 0.0249691486 14768.0700 145 -279.6012431898 0.283E-03 0.8585290946 0.0249705513 14770.6345 146 -279.6012207529 0.282E-03 0.8584099934 0.0249660245 14811.6397 147 -279.6012445585 0.281E-03 0.8586148745 0.0249690424 14875.9681 148 -279.6012219792 0.280E-03 0.8584999317 0.0249645290 14919.9494 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.129742 GB ] [ VIRT MEM : 17.400211 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38186.156406 s ] [ CPU TIME: 2671404.171082 s ] <<<<< .. * Number of generators 10479555 .. >>>>> [ RES MEM : 13.129742 GB ] [ VIRT MEM : 17.400211 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38186.179677 s ] [ CPU TIME: 2671404.193772 s ] <<<<< .. * Number of selectors 10479555 * Number of comb teeth 100 * pt2_n_tasks_max 870 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8419860153720338 Summary at N_det = 10485760 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.45862873 # PT2 -0.14259325 0.00028047 # rPT2 -0.13912018 0.00027364 # # E+PT2 -279.60122198 0.00028047 # E+rPT2 -279.59774891 0.00027364 # ============ ============================= N_det = 10485760 N_states = 1 * State 1 < S^2 > = 6.368262244116719E-003 E = -279.458628733008 Variance = 0.858499931660689 PT norm = 0.158001674118412 PT2 = -0.142593246240699 rPT2 = -0.139120176555232 E+PT2 = -279.601221979249 +/- 2.804716564014685E-004 E+rPT2 = -279.597748909563 +/- 2.736403538456897E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.42652988434 Vee = 305.778843446783 Vecp = 0.000000000000000E+000 T = 279.081331150284 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1406 -279.63137661 -0.1418 -279.64123196 -0.1426 -279.66004178 -0.1456 -279.65013952 -0.1517 -279.64163402 -0.1659 -279.64007344 -0.1956 -279.63596018 =========== =================== * Number of unique beta determinants 1875027 * Number of unique alpha determinants 1874450 .. >>>>> [ RES MEM : 14.629036 GB ] [ VIRT MEM : 22.138973 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40655.253737 s ] [ CPU TIME: 2841079.683796 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20971520 * Number of threads for diagonalization 72 * Memory(Gb) 33.35174535214901 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -279.4586287332 0.006368 0.491E-03 2 -279.4610767288 0.007289 0.213E-04 3 -279.4611218814 0.007331 0.546E-05 4 -279.4611282918 0.007358 0.164E-06 5 -279.4611288627 0.007362 0.284E-07 6 -279.4611289275 0.007360 0.643E-08 7 -279.4611289446 0.007359 0.127E-08 8 -279.4611289488 0.007359 0.244E-09 9 -279.4611289496 0.007358 0.522E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 34.007729 GB ] [ VIRT MEM : 46.203442 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62723.262045 s ] [ CPU TIME: 4360527.350054 s ] <<<<< .. .. >>>>> [ RES MEM : 14.476620 GB ] [ VIRT MEM : 21.982231 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62725.264135 s ] [ CPU TIME: 4360534.586726 s ] <<<<< .. * Energy of state 1 -279.4611289496097 * S^2 of state 1 0.7358497930399420E-02 * Saved determinants 20971520 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.905502 GB ] [ VIRT MEM : 18.159470 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62988.792861 s ] [ CPU TIME: 4363836.640605 s ] <<<<< .. * Number of generators 20956716 .. >>>>> [ RES MEM : 13.905502 GB ] [ VIRT MEM : 18.159470 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62988.838393 s ] [ CPU TIME: 4363839.911093 s ] <<<<< .. * Number of selectors 20956716 * Number of comb teeth 100 * pt2_n_tasks_max 870 * PT2 Energy denominator -279.4611289496097 .. >>>>> [ RES MEM : 17.501133 GB ] [ VIRT MEM : 21.754967 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63004.556967 s ] [ CPU TIME: 4364514.823958 s ] <<<<< .. * Number of generators 20956716 .. >>>>> [ RES MEM : 17.501133 GB ] [ VIRT MEM : 21.754967 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63004.600507 s ] [ CPU TIME: 4364514.867335 s ] <<<<< .. * Number of selectors 20956716 * Number of comb teeth 100 * pt2_n_tasks_max 870 * Number of tasks 22422653 * Number of fragmented tasks 24692 * Number of threads for PT2 72 * Memory (Gb) 30.95326288536191 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.6018449465 0.118E-02 0.8498187818 0.0245160387 2435.0496 4 -279.6028738995 0.138E-02 0.8554008175 0.0247425736 2964.0078 5 -279.6031224836 0.127E-02 0.8588441201 0.0247330579 3473.8202 6 -279.6024825100 0.123E-02 0.8542105549 0.0246459322 3983.6479 7 -279.6020784834 0.111E-02 0.8504344411 0.0246180855 4484.6384 8 -279.6017955555 0.992E-03 0.8493766060 0.0245478418 4971.9319 9 -279.6015697742 0.901E-03 0.8474690298 0.0245328634 5509.4159 10 -279.6014766400 0.809E-03 0.8471666517 0.0245142171 5688.4502 11 -279.6011569275 0.780E-03 0.8442083814 0.0244902138 5985.5395 12 -279.6013244630 0.731E-03 0.8469705394 0.0244725175 6350.6801 13 -279.6014124971 0.677E-03 0.8476417275 0.0244836979 6616.6479 14 -279.6018262894 0.755E-03 0.8504282998 0.0245431137 6974.2575 15 -279.6015394667 0.760E-03 0.8479200414 0.0245122508 7344.3056 17 -279.6014018221 0.763E-03 0.8476887033 0.0244790591 7603.6063 18 -279.6013888832 0.719E-03 0.8478743860 0.0244681977 8102.5849 19 -279.6016421452 0.726E-03 0.8492273004 0.0245197374 8386.3720 20 -279.6016175129 0.686E-03 0.8487520108 0.0245269754 9042.0820 22 -279.6011522739 0.714E-03 0.8459205837 0.0244448743 9299.2985 23 -279.6010441276 0.691E-03 0.8452250956 0.0244317157 9479.5848 24 -279.6009071343 0.676E-03 0.8441723244 0.0244140036 9659.0463 25 -279.6008982655 0.648E-03 0.8439333411 0.0244184918 9959.3071 26 -279.6009328631 0.638E-03 0.8441848121 0.0244223259 9979.3396 27 -279.6010385186 0.623E-03 0.8445018985 0.0244464737 10428.2842 28 -279.6011212762 0.606E-03 0.8453918935 0.0244508897 10946.5640 29 -279.6011765879 0.587E-03 0.8457927527 0.0244568389 11176.2795 30 -279.6011518054 0.567E-03 0.8453386868 0.0244627984 11639.5491 32 -279.6014831468 0.551E-03 0.8475280987 0.0245098128 12171.9699 33 -279.6016060616 0.548E-03 0.8487344365 0.0245198850 12375.3002 34 -279.6013505678 0.615E-03 0.8467837322 0.0244903533 12765.1239 35 -279.6014911774 0.613E-03 0.8478107199 0.0245081752 12923.8110 36 -279.6014789742 0.596E-03 0.8477791018 0.0245038555 13140.0892 38 -279.6015114366 0.565E-03 0.8481840243 0.0245020747 13359.6081 39 -279.6015050692 0.548E-03 0.8482939400 0.0244946757 13427.9540 40 -279.6014206942 0.541E-03 0.8478175362 0.0244780528 13595.1323 41 -279.6016095464 0.560E-03 0.8488879405 0.0245129541 13959.7080 42 -279.6016974731 0.564E-03 0.8493379054 0.0245319412 14276.7510 43 -279.6016310164 0.554E-03 0.8485825216 0.0245297011 14724.5181 45 -279.6016604990 0.540E-03 0.8491047010 0.0245266258 14930.0319 47 -279.6016615380 0.519E-03 0.8490893405 0.0245331419 15331.0682 48 -279.6017272019 0.512E-03 0.8493190647 0.0245487267 15359.8115 49 -279.6018162713 0.510E-03 0.8499403719 0.0245614788 15580.9340 50 -279.6018923347 0.493E-03 0.8503840893 0.0245722829 15892.3159 51 -279.6019314144 0.485E-03 0.8505335511 0.0245804210 15995.6149 52 -279.6020948958 0.503E-03 0.8517477332 0.0246019731 16234.4412 54 -279.6021889287 0.492E-03 0.8521969664 0.0246198017 16322.9851 55 -279.6021506438 0.484E-03 0.8517560549 0.0246181527 16481.7340 56 -279.6021755791 0.479E-03 0.8521012818 0.0246160364 16717.7840 58 -279.6020616716 0.469E-03 0.8512068151 0.0246010205 16797.4191 59 -279.6020463283 0.461E-03 0.8510532155 0.0246001024 16890.2681 60 -279.6020366090 0.453E-03 0.8509242415 0.0246005347 16997.1810 61 -279.6020115412 0.447E-03 0.8507389407 0.0245976292 17167.0990 63 -279.6020186300 0.433E-03 0.8507656985 0.0245978124 17452.8209 64 -279.6019912548 0.427E-03 0.8504055082 0.0245985469 17496.3150 65 -279.6020353270 0.423E-03 0.8507142973 0.0246060620 17566.6949 67 -279.6019563538 0.419E-03 0.8502892965 0.0245904531 17746.7787 69 -279.6018662979 0.418E-03 0.8497639502 0.0245748440 17928.6739 70 -279.6018839008 0.413E-03 0.8499220820 0.0245757024 18003.4591 71 -279.6018483137 0.408E-03 0.8495955677 0.0245731154 18376.2239 74 -279.6016501596 0.414E-03 0.8483059191 0.0245392310 18572.1260 76 -279.6016361061 0.405E-03 0.8482876952 0.0245344952 18717.0990 77 -279.6016320140 0.400E-03 0.8484829515 0.0245285966 18924.2210 78 -279.6016206289 0.395E-03 0.8484240055 0.0245270684 18971.6130 79 -279.6016164839 0.390E-03 0.8484142937 0.0245263382 19145.6346 80 -279.6016164339 0.385E-03 0.8484862449 0.0245245797 19282.0710 81 -279.6015892047 0.381E-03 0.8483131684 0.0245200501 19307.3964 82 -279.6015589643 0.378E-03 0.8481427400 0.0245142871 19637.7780 83 -279.6015586530 0.373E-03 0.8479865270 0.0245175387 19650.8371 84 -279.6015396456 0.369E-03 0.8478823284 0.0245136640 19788.6800 86 -279.6016039172 0.362E-03 0.8483574040 0.0245207981 20094.6887 88 -279.6016516320 0.355E-03 0.8486804792 0.0245280370 20189.9569 90 -279.6017067628 0.350E-03 0.8491062646 0.0245346633 20301.5963 91 -279.6017452447 0.348E-03 0.8493899241 0.0245400358 20637.2040 92 -279.6017348978 0.345E-03 0.8494147983 0.0245362727 20680.1089 93 -279.6017030544 0.341E-03 0.8494038704 0.0245260768 20686.1489 94 -279.6017544560 0.341E-03 0.8496808774 0.0245357124 20831.7640 95 -279.6017570623 0.338E-03 0.8496990626 0.0245358220 20845.9561 96 -279.6016934596 0.340E-03 0.8492121254 0.0245272201 21038.1231 97 -279.6017106251 0.337E-03 0.8493667506 0.0245291616 21188.5881 100 -279.6017323915 0.331E-03 0.8496034191 0.0245293158 21438.3079 101 -279.6017499310 0.328E-03 0.8497424269 0.0245318097 21460.0760 103 -279.6017004025 0.323E-03 0.8493754834 0.0245254469 21590.9772 104 -279.6017354700 0.322E-03 0.8496156757 0.0245308663 21719.1345 105 -279.6017316768 0.319E-03 0.8496307095 0.0245289226 21984.0050 107 -279.6016439755 0.325E-03 0.8488834105 0.0245208320 22032.9411 109 -279.6017450345 0.328E-03 0.8494193267 0.0245396035 22117.5720 110 -279.6017561941 0.325E-03 0.8495776804 0.0245395470 22207.1910 111 -279.6017091385 0.326E-03 0.8492318666 0.0245329684 22246.5139 112 -279.6016849625 0.324E-03 0.8490237077 0.0245303845 22442.8291 113 -279.6016777796 0.321E-03 0.8490220546 0.0245279845 22498.1920 114 -279.6017439344 0.325E-03 0.8493532058 0.0245411348 22582.1879 115 -279.6017432391 0.322E-03 0.8494154243 0.0245396408 22613.8163 116 -279.6017559366 0.319E-03 0.8494097433 0.0245437344 22738.8883 117 -279.6017661777 0.317E-03 0.8494475330 0.0245456417 22826.4323 118 -279.6017192762 0.319E-03 0.8491378860 0.0245383995 22928.7462 119 -279.6017079817 0.317E-03 0.8490799592 0.0245359497 22946.4297 120 -279.6017188293 0.314E-03 0.8491075713 0.0245383523 23123.9330 121 -279.6017150356 0.312E-03 0.8490650044 0.0245380980 23159.8969 122 -279.6017371578 0.310E-03 0.8491509133 0.0245438737 23365.9770 123 -279.6016988253 0.310E-03 0.8488899185 0.0245377648 23466.5734 124 -279.6016856535 0.307E-03 0.8488754934 0.0245338754 23614.2630 125 -279.6017140010 0.306E-03 0.8491658392 0.0245359702 23696.0550 126 -279.6016766200 0.306E-03 0.8490349378 0.0245271891 23858.4270 127 -279.6016891276 0.304E-03 0.8492130615 0.0245266835 23903.6611 128 -279.6016563435 0.303E-03 0.8489985483 0.0245213575 24118.6210 129 -279.6016449401 0.303E-03 0.8491586873 0.0245127413 24208.2114 131 -279.6016210152 0.300E-03 0.8490691248 0.0245077914 24301.4580 132 -279.6016098406 0.298E-03 0.8490122485 0.0245055323 24408.7810 134 -279.6015636328 0.297E-03 0.8486700399 0.0244993166 24521.6290 135 -279.6015751722 0.295E-03 0.8487122008 0.0245018786 24703.8777 137 -279.6015440874 0.293E-03 0.8485105454 0.0244965073 24820.6969 138 -279.6015574998 0.291E-03 0.8486014423 0.0244983292 24852.6530 139 -279.6015365370 0.288E-03 0.8484640495 0.0244956869 25007.1130 140 -279.6015326437 0.286E-03 0.8484003585 0.0244957517 25038.3280 141 -279.6015006748 0.286E-03 0.8481553584 0.0244915163 25167.6030 142 -279.6015228098 0.285E-03 0.8482886098 0.0244950577 25178.2950 143 -279.6015191526 0.283E-03 0.8482514946 0.0244953973 25390.8341 144 -279.6014856968 0.283E-03 0.8480131709 0.0244907088 25568.4090 147 -279.6014106899 0.280E-03 0.8475580129 0.0244781366 25587.0029 148 -279.6014269483 0.279E-03 0.8476391204 0.0244812667 25743.3901 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.737125 GB ] [ VIRT MEM : 23.090210 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88826.689755 s ] [ CPU TIME: 6208050.989767 s ] <<<<< .. * Number of generators 20956716 .. >>>>> [ RES MEM : 18.737125 GB ] [ VIRT MEM : 23.090210 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88826.735969 s ] [ CPU TIME: 6208051.035291 s ] <<<<< .. * Number of selectors 20956716 * Number of comb teeth 100 * pt2_n_tasks_max 870 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8445136186922538 Summary at N_det = 20971520 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.46112895 # PT2 -0.14029800 0.00027902 # rPT2 -0.13694540 0.00027235 # # E+PT2 -279.60142695 0.00027902 # E+rPT2 -279.59807435 0.00027235 # ============ ============================= N_det = 20971520 N_states = 1 * State 1 < S^2 > = 7.358497930399420E-003 E = -279.461128949610 Variance = 0.847639120423439 PT norm = 0.156464905760713 PT2 = -0.140297998653354 rPT2 = -0.136945401745139 E+PT2 = -279.601426948263 +/- 2.790197959343559E-004 E+rPT2 = -279.598074351355 +/- 2.723522674296089E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.42865662577 Vee = 305.773571542992 Vecp = 0.000000000000000E+000 T = 279.086229578903 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1391 -279.61856740 -0.1406 -279.62332938 -0.1418 -279.63026932 -0.1426 -279.64222269 -0.1456 -279.64311433 -0.1517 -279.64012179 -0.1659 -279.63966204 =========== =================== * Number of unique beta determinants 3069341 * Number of unique alpha determinants 3069759 .. >>>>> [ RES MEM : 25.073914 GB ] [ VIRT MEM : 34.664513 GB ] <<<<< .. .. >>>>> [ WALL TIME: 98687.691759 s ] [ CPU TIME: 6878501.949500 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 41943040 * Number of threads for diagonalization 72 * Memory(Gb) 64.69366911053658 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -279.4611289504 0.007358 0.868E-03 2 -279.4654248306 0.008829 0.563E-04 3 -279.4655189681 0.008897 0.115E-04 4 -279.4655348014 0.008952 0.379E-06 5 -279.4655361967 0.008955 0.860E-07 6 -279.4655363897 0.008955 0.183E-07 7 -279.4655364423 0.008955 0.306E-08 8 -279.4655364521 0.008956 0.426E-09 9 -279.4655364534 0.008957 0.728E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 63.808632 GB ] [ VIRT MEM : 82.751930 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186572.143897 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 24.746132 GB ] [ VIRT MEM : 34.311970 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186575.831842 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -279.4655364533515 * S^2 of state 1 0.8956684648933150E-02 * Saved determinants 41943040 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.430683 GB ] [ VIRT MEM : 27.820000 GB ] <<<<< .. .. >>>>> [ WALL TIME: 187113.080427 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 41911738 .. >>>>> [ RES MEM : 23.430683 GB ] [ VIRT MEM : 27.820000 GB ] <<<<< .. .. >>>>> [ WALL TIME: 187113.171131 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 41911738 * Number of comb teeth 100 * pt2_n_tasks_max 870 * PT2 Energy denominator -279.4655364533515 .. >>>>> [ RES MEM : 30.931313 GB ] [ VIRT MEM : 35.324245 GB ] <<<<< .. .. >>>>> [ WALL TIME: 187146.881403 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 41911738 .. >>>>> [ RES MEM : 30.931313 GB ] [ VIRT MEM : 35.324245 GB ] <<<<< .. .. >>>>> [ WALL TIME: 187146.968545 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 41911738 * Number of comb teeth 100 * pt2_n_tasks_max 870 * Number of tasks 43372901 * Number of fragmented tasks 24942 * Number of threads for PT2 72 * Memory (Gb) 33.08328482232988 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.6026442936 0.275E-02 0.8331037420 0.0238024037 4115.1391 4 -279.6020450444 0.196E-02 0.8293166294 0.0237144047 5119.6217 5 -279.6017811765 0.134E-02 0.8274214683 0.0236752538 6047.4825 6 -279.6017988805 0.108E-02 0.8274051132 0.0236760763 6999.2776 7 -279.6018191653 0.903E-03 0.8280713883 0.0236638451 7928.9955 8 -279.6020231041 0.768E-03 0.8287205081 0.0237031244 8852.2122 9 -279.6019505886 0.678E-03 0.8268603184 0.0237252467 9779.2779 10 -279.6023797234 0.748E-03 0.8287554549 0.0238179501 9995.6238 11 -279.6016454802 0.101E-02 0.8240563900 0.0236920018 10345.3368 12 -279.6015280639 0.919E-03 0.8231378642 0.0236722746 11112.5597 13 -279.6020574313 0.100E-02 0.8274628502 0.0237357382 11631.0104 14 -279.6020979290 0.927E-03 0.8272531380 0.0237533745 12403.6003 15 -279.6018217071 0.906E-03 0.8259481089 0.0236940211 13160.1852 16 -279.6018774534 0.856E-03 0.8258519467 0.0237141834 13316.2715 17 -279.6016183925 0.845E-03 0.8244683874 0.0236663020 13534.4710 18 -279.6016404437 0.796E-03 0.8248784680 0.0236713260 14187.7794 19 -279.6016309328 0.753E-03 0.8254904327 0.0236495947 14959.0894 20 -279.6015597390 0.701E-03 0.8259188709 0.0236130712 15793.5056 21 -279.6014235185 0.681E-03 0.8248943463 0.0236009372 16194.4527 22 -279.6014083680 0.649E-03 0.8245786309 0.0236056190 16566.2191 23 -279.6016222737 0.656E-03 0.8263507282 0.0236311336 16894.2423 24 -279.6014255801 0.659E-03 0.8249470364 0.0236043338 17504.3801 25 -279.6017193763 0.698E-03 0.8266507567 0.0236544295 17775.3324 26 -279.6017577067 0.661E-03 0.8272556749 0.0236523093 17944.7746 27 -279.6015721709 0.663E-03 0.8258943068 0.0236281956 18713.5167 28 -279.6015885073 0.639E-03 0.8259078608 0.0236332466 19686.5362 29 -279.6018366537 0.665E-03 0.8276442026 0.0236655145 20241.1481 30 -279.6021054995 0.698E-03 0.8292670821 0.0237116026 20986.2476 31 -279.6020875530 0.666E-03 0.8293257702 0.0237021762 21183.1326 32 -279.6022194304 0.658E-03 0.8301416279 0.0237273998 22224.5006 34 -279.6021223820 0.635E-03 0.8295170690 0.0237095231 22919.2620 35 -279.6023119683 0.646E-03 0.8305729945 0.0237442274 23276.2354 36 -279.6021784510 0.642E-03 0.8298124023 0.0237217126 23573.9613 37 -279.6022333632 0.626E-03 0.8301619082 0.0237307798 23835.1566 38 -279.6023169488 0.615E-03 0.8305498649 0.0237477743 24111.7519 39 -279.6024298825 0.624E-03 0.8311410986 0.0237702499 24305.5099 40 -279.6025752668 0.625E-03 0.8320048393 0.0237957176 24558.9553 41 -279.6026500209 0.614E-03 0.8326644980 0.0238043633 25138.1443 42 -279.6025970512 0.599E-03 0.8326521517 0.0237892325 25868.8263 43 -279.6024250505 0.610E-03 0.8314376720 0.0237653558 26519.7237 44 -279.6024155715 0.596E-03 0.8313707085 0.0237637393 26607.7307 45 -279.6023962002 0.583E-03 0.8311010311 0.0237652478 26871.2727 46 -279.6024291951 0.574E-03 0.8313644631 0.0237723030 27121.1396 47 -279.6023938671 0.563E-03 0.8309926480 0.0237717897 27823.6343 49 -279.6025369194 0.551E-03 0.8319996992 0.0237924308 28135.2334 50 -279.6025042057 0.545E-03 0.8318195592 0.0237851472 28548.8913 51 -279.6025874162 0.540E-03 0.8325535407 0.0237938795 28937.3144 52 -279.6024828053 0.540E-03 0.8319262754 0.0237754265 29262.1146 53 -279.6023696168 0.530E-03 0.8312216971 0.0237583003 29353.5210 54 -279.6024893518 0.534E-03 0.8319672137 0.0237776925 29680.0898 55 -279.6024905522 0.524E-03 0.8320388583 0.0237757331 29926.4203 56 -279.6023997015 0.523E-03 0.8314060392 0.0237632348 30188.5093 58 -279.6024175621 0.510E-03 0.8312226810 0.0237746898 30508.8595 59 -279.6024763544 0.505E-03 0.8317325995 0.0237815675 30694.0053 60 -279.6024623661 0.496E-03 0.8316921900 0.0237782730 30800.1883 61 -279.6023649056 0.497E-03 0.8311827204 0.0237592994 31307.3307 63 -279.6024374386 0.484E-03 0.8313710774 0.0237777795 31547.8140 64 -279.6023316852 0.488E-03 0.8305540414 0.0237638964 31823.3936 65 -279.6022848384 0.483E-03 0.8302994988 0.0237559893 31828.8634 67 -279.6023234051 0.483E-03 0.8306377758 0.0237586751 32220.9663 68 -279.6023807700 0.479E-03 0.8310639889 0.0237665937 32337.7217 69 -279.6023818877 0.472E-03 0.8309848321 0.0237687958 32629.9159 70 -279.6023522022 0.467E-03 0.8306957452 0.0237659772 32782.0106 71 -279.6022566977 0.470E-03 0.8301125192 0.0237500390 33069.2237 72 -279.6022597360 0.463E-03 0.8299523052 0.0237550225 33250.5653 74 -279.6022460582 0.453E-03 0.8298207669 0.0237538263 33695.6213 75 -279.6021951251 0.450E-03 0.8295643028 0.0237436601 33883.9704 76 -279.6022090288 0.444E-03 0.8297357298 0.0237448545 33980.1883 77 -279.6022146552 0.438E-03 0.8297257520 0.0237461591 34361.3519 78 -279.6022460298 0.434E-03 0.8299571697 0.0237505284 34635.8182 79 -279.6022153404 0.429E-03 0.8297544717 0.0237458015 34860.8763 80 -279.6022503304 0.425E-03 0.8300786456 0.0237488095 35025.2125 81 -279.6022225220 0.419E-03 0.8300297868 0.0237409734 35418.2434 82 -279.6022478752 0.415E-03 0.8302113789 0.0237447759 35463.7536 83 -279.6022098206 0.411E-03 0.8297883627 0.0237424312 35697.5454 84 -279.6021817736 0.408E-03 0.8295281479 0.0237396781 35766.0377 85 -279.6021404852 0.405E-03 0.8291218050 0.0237366011 35947.5553 86 -279.6021770211 0.402E-03 0.8293246628 0.0237433286 36238.7713 87 -279.6020828411 0.408E-03 0.8286149305 0.0237306220 36540.6993 88 -279.6020582996 0.404E-03 0.8284710924 0.0237269556 36742.6333 89 -279.6020932393 0.401E-03 0.8285367827 0.0237368103 36751.1823 90 -279.6020677907 0.389E-03 0.8282656352 0.0237370294 37020.3166 91 -279.6020553089 0.385E-03 0.8283326861 0.0237319848 37206.3336 92 -279.6019930379 0.385E-03 0.8279335367 0.0237214306 37376.0463 93 -279.6019630145 0.382E-03 0.8277888777 0.0237147208 37556.9758 94 -279.6020184168 0.382E-03 0.8281519819 0.0237235035 37799.2520 95 -279.6020058503 0.379E-03 0.8281331338 0.0237202496 37936.1734 96 -279.6019949960 0.375E-03 0.8280736256 0.0237177930 37992.6886 97 -279.6019785840 0.371E-03 0.8279611599 0.0237163727 38206.4333 98 -279.6020025531 0.368E-03 0.8279898069 0.0237234062 38535.4023 101 -279.6019262960 0.360E-03 0.8274941989 0.0237117518 38723.9332 103 -279.6020022077 0.355E-03 0.8280510153 0.0237224070 38968.0173 104 -279.6020861750 0.362E-03 0.8285456582 0.0237378673 39322.2356 105 -279.6020603442 0.359E-03 0.8283321338 0.0237344429 39563.2774 106 -279.6020415555 0.356E-03 0.8282160733 0.0237320263 39772.9087 108 -279.6019840970 0.352E-03 0.8278775558 0.0237218768 39947.6074 110 -279.6019517339 0.350E-03 0.8277921636 0.0237136937 40018.3620 111 -279.6019512561 0.346E-03 0.8279181496 0.0237104703 40289.2445 112 -279.6020370426 0.354E-03 0.8284173655 0.0237253236 40566.8421 113 -279.6019911643 0.354E-03 0.8281500299 0.0237171329 40596.6883 114 -279.6020377013 0.354E-03 0.8284464320 0.0237241266 40835.8684 115 -279.6020223535 0.351E-03 0.8283777140 0.0237203475 41036.8903 116 -279.6020584040 0.350E-03 0.8287152204 0.0237234289 41211.3125 117 -279.6020826186 0.347E-03 0.8287936026 0.0237298408 41307.7773 118 -279.6020587969 0.345E-03 0.8287373189 0.0237237190 41320.2411 119 -279.6020169130 0.345E-03 0.8284207786 0.0237181951 41519.9880 120 -279.6020330564 0.342E-03 0.8286093353 0.0237188314 41724.6173 121 -279.6020837677 0.343E-03 0.8289467370 0.0237265662 41966.7540 123 -279.6020599914 0.339E-03 0.8287206283 0.0237253706 42327.6564 124 -279.6020510727 0.336E-03 0.8287368549 0.0237226544 42562.8466 125 -279.6020290467 0.334E-03 0.8286049263 0.0237193535 42852.3168 126 -279.6020491748 0.332E-03 0.8287540813 0.0237223318 43372.6639 128 -279.6020303429 0.324E-03 0.8285037039 0.0237225011 43551.9614 129 -279.6020411517 0.322E-03 0.8285396834 0.0237247992 43658.4984 131 -279.6020102109 0.318E-03 0.8283815589 0.0237191355 43757.6884 132 -279.6020143656 0.316E-03 0.8283835370 0.0237201634 43939.0703 133 -279.6019603610 0.318E-03 0.8280458388 0.0237108264 44011.5207 134 -279.6019251838 0.318E-03 0.8278158590 0.0237055593 44098.2553 135 -279.6018904799 0.317E-03 0.8276651324 0.0236982080 44311.0337 136 -279.6018898865 0.315E-03 0.8276273481 0.0236992460 44351.3604 137 -279.6019018456 0.313E-03 0.8276912789 0.0237016897 44538.4142 138 -279.6019032721 0.310E-03 0.8277923598 0.0237002655 44764.6867 139 -279.6019015583 0.305E-03 0.8277932983 0.0236992014 45024.4994 140 -279.6018877119 0.303E-03 0.8276778095 0.0236973476 45111.0488 141 -279.6018776945 0.301E-03 0.8276092490 0.0236957651 45145.8865 142 -279.6019071346 0.301E-03 0.8277297184 0.0237019911 45265.6686 143 -279.6018834009 0.299E-03 0.8275669703 0.0236989911 45558.7263 144 -279.6018578323 0.298E-03 0.8274457044 0.0236937931 45787.8864 145 -279.6018557699 0.296E-03 0.8274223859 0.0236942290 45922.8985 147 -279.6018345497 0.293E-03 0.8272331948 0.0236923108 46129.5523 148 -279.6018447187 0.290E-03 0.8270990990 0.0236991174 46350.9014 149 -279.6018321935 0.289E-03 0.8270081795 0.0236968570 46454.5593 150 -279.6018279143 0.287E-03 0.8269990367 0.0236960321 46723.5132 151 -279.6018266272 0.285E-03 0.8270220734 0.0236946390 46726.1202 152 -279.6018775524 0.288E-03 0.8274023983 0.0237013506 46999.7297 153 -279.6018874823 0.286E-03 0.8274973899 0.0237021640 47225.8134 154 -279.6018977517 0.284E-03 0.8275541950 0.0237046167 47367.5566 155 -279.6018745121 0.283E-03 0.8273446101 0.0237021704 47640.6648 156 -279.6018678851 0.282E-03 0.8272908199 0.0237013317 47913.8256 158 -279.6018642451 0.278E-03 0.8273186223 0.0236993533 48137.1574 159 -279.6018615363 0.274E-03 0.8273299758 0.0236982690 48149.4333 160 -279.6018484270 0.273E-03 0.8271670136 0.0236977540 48357.7818 161 -279.6018740648 0.273E-03 0.8273452509 0.0237014761 48477.2627 162 -279.6018784156 0.271E-03 0.8273901516 0.0237014974 48600.8904 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 30.598595 GB ] [ VIRT MEM : 35.326340 GB ] <<<<< .. .. >>>>> [ WALL TIME: 235912.971060 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 41911738 .. >>>>> [ RES MEM : 30.598595 GB ] [ VIRT MEM : 35.326340 GB ] <<<<< .. .. >>>>> [ WALL TIME: 235913.137631 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 41911738 * Number of comb teeth 100 * pt2_n_tasks_max 870 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8488938971802823 Summary at N_det = 41943040 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.46553645 # PT2 -0.13634196 0.00027086 # rPT2 -0.13318527 0.00026459 # # E+PT2 -279.60187842 0.00027086 # E+rPT2 -279.59872173 0.00026459 # ============ ============================= N_det = 41943040 N_states = 1 * State 1 < S^2 > = 8.956684648933150E-003 E = -279.465536453352 Variance = 0.827390151613531 PT norm = 0.153952906348699 PT2 = -0.136341962250028 rPT2 = -0.133185271878450 E+PT2 = -279.601878415602 +/- 2.708641181058569E-004 E+rPT2 = -279.598721725230 +/- 2.645928708719157E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.43262508979 Vee = 305.764456209512 Vecp = 0.000000000000000E+000 T = 279.094905872662 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1369 -279.62165196 -0.1391 -279.62066643 -0.1406 -279.62204544 -0.1418 -279.62537404 -0.1426 -279.63186639 -0.1456 -279.63513519 -0.1517 -279.63648762 =========== =================== * Number of unique beta determinants 4645927 * Number of unique alpha determinants 4697916 .. >>>>> [ RES MEM : 45.618713 GB ] [ VIRT MEM : 57.851578 GB ] <<<<< .. .. >>>>> [ WALL TIME: 276851.786813 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 83886078 * Number of threads for diagonalization 72 * Memory(Gb) 125.1284949369729 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -279.4655364539 0.008957 0.172E-02 2 -279.4739544493 0.011315 0.189E-03 3 -279.4742018279 0.011471 0.263E-04 4 -279.4742472080 0.011597 0.121E-05 5 -279.4742514407 0.011601 0.295E-06 6 -279.4742520796 0.011600 0.537E-07 7 -279.4742522371 0.011598 0.982E-08 8 -279.4742522693 0.011599 0.172E-08 9 -279.4742522749 0.011599 0.352E-09 10 -279.4742522760 0.011599 0.688E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 126.785282 GB ] [ VIRT MEM : 154.011696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 676309.918212 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 44.910328 GB ] [ VIRT MEM : 57.135700 GB ] <<<<< .. .. >>>>> [ WALL TIME: 676317.863515 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -279.4742522759834 * S^2 of state 1 0.1159895144324425E-01 * Saved determinants 83886078 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 42.625729 GB ] [ VIRT MEM : 47.415192 GB ] <<<<< .. .. >>>>> [ WALL TIME: 677403.273447 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 83831501 .. >>>>> [ RES MEM : 42.625729 GB ] [ VIRT MEM : 47.415192 GB ] <<<<< .. .. >>>>> [ WALL TIME: 677403.454129 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 83831501 * Number of comb teeth 100 * pt2_n_tasks_max 870 * PT2 Energy denominator -279.4742522759834 .. >>>>> [ RES MEM : 57.000866 GB ] [ VIRT MEM : 61.792957 GB ] <<<<< .. .. >>>>> [ WALL TIME: 677484.291967 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 83831501 .. >>>>> [ RES MEM : 57.000866 GB ] [ VIRT MEM : 61.792957 GB ] <<<<< .. .. >>>>> [ WALL TIME: 677484.470806 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 83831501 * Number of comb teeth 100 * pt2_n_tasks_max 870 * Number of tasks 85281070 * Number of fragmented tasks 25429 * Number of threads for PT2 72 * Memory (Gb) 37.34359176557511 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.6033543711 0.292E-02 0.7844023268 0.0224296478 7944.3582 4 -279.6024053495 0.222E-02 0.7763275433 0.0223107505 10000.6033 5 -279.6024610595 0.180E-02 0.7792638536 0.0222505079 11568.3950 6 -279.6014355294 0.181E-02 0.7708855748 0.0221255932 13411.9064 7 -279.6015639411 0.152E-02 0.7724408241 0.0221208643 15068.8514 8 -279.6017652548 0.135E-02 0.7764031517 0.0220930311 16823.3975 9 -279.6016015592 0.119E-02 0.7768226195 0.0220267607 18509.8221 10 -279.6015457418 0.106E-02 0.7764448227 0.0220210746 19259.0362 11 -279.6017309875 0.970E-03 0.7777365962 0.0220432215 19747.6104 12 -279.6017833745 0.885E-03 0.7781956036 0.0220538732 21478.6990 13 -279.6018674079 0.817E-03 0.7788241637 0.0220701906 22277.2150 14 -279.6023337982 0.892E-03 0.7817499249 0.0221457878 23725.9728 15 -279.6021748717 0.824E-03 0.7814251349 0.0220994491 24947.3118 16 -279.6020331990 0.784E-03 0.7808827000 0.0220661706 25211.7153 17 -279.6021269987 0.741E-03 0.7809120905 0.0220947992 25608.1546 18 -279.6018889084 0.739E-03 0.7794669296 0.0220576651 26802.3442 19 -279.6016724372 0.668E-03 0.7783301362 0.0220149036 28536.0828 20 -279.6017356128 0.637E-03 0.7785247206 0.0220292247 30033.1750 21 -279.6018265280 0.612E-03 0.7791641763 0.0220451083 30280.0143 22 -279.6017754459 0.585E-03 0.7793135591 0.0220300123 31038.9580 23 -279.6020458033 0.622E-03 0.7813284610 0.0220685855 31818.5813 24 -279.6018636383 0.608E-03 0.7803020794 0.0220381074 33048.6789 25 -279.6021727960 0.661E-03 0.7822767903 0.0220895277 33734.2537 26 -279.6020514379 0.647E-03 0.7812564754 0.0220745138 34089.4643 27 -279.6021740550 0.634E-03 0.7826318004 0.0220768466 35473.5954 28 -279.6024197605 0.660E-03 0.7843609559 0.0221145349 36892.7671 29 -279.6025241012 0.645E-03 0.7854255050 0.0221204445 38886.6858 30 -279.6025041088 0.630E-03 0.7853895880 0.0221092450 39715.9510 31 -279.6025736186 0.613E-03 0.7861420733 0.0221132050 40142.9632 32 -279.6026809927 0.603E-03 0.7867881710 0.0221330969 41317.3039 33 -279.6027616693 0.590E-03 0.7870832457 0.0221518757 41833.0852 34 -279.6026450869 0.585E-03 0.7863470099 0.0221332267 43234.1519 35 -279.6026493520 0.568E-03 0.7864207032 0.0221344961 43830.8303 36 -279.6025349563 0.564E-03 0.7856891174 0.0221143161 44336.6200 37 -279.6027431006 0.587E-03 0.7872745615 0.0221419703 44748.2130 38 -279.6028489499 0.581E-03 0.7877390796 0.0221640649 45229.8810 39 -279.6027725082 0.583E-03 0.7873423043 0.0221498117 45533.4855 40 -279.6026856123 0.575E-03 0.7866765536 0.0221371451 46219.7819 41 -279.6026846295 0.561E-03 0.7867899436 0.0221336090 47376.5839 42 -279.6026811123 0.542E-03 0.7868356300 0.0221327999 48574.0210 43 -279.6028210792 0.538E-03 0.7877214834 0.0221542758 49802.3637 44 -279.6026726674 0.546E-03 0.7867045633 0.0221315513 50095.0379 45 -279.6026311298 0.535E-03 0.7865548579 0.0221225396 50781.1701 46 -279.6027334178 0.534E-03 0.7874675800 0.0221323546 50991.6558 47 -279.6026476335 0.522E-03 0.7870576563 0.0221151099 52127.8329 48 -279.6025880799 0.514E-03 0.7865873709 0.0221068984 52590.1831 49 -279.6025388413 0.506E-03 0.7863167788 0.0220985379 53095.6870 50 -279.6024335419 0.507E-03 0.7852871048 0.0220904321 53884.2912 51 -279.6024100764 0.497E-03 0.7850857618 0.0220883152 54495.6604 52 -279.6023775740 0.483E-03 0.7851736381 0.0220747823 54981.0433 53 -279.6024221464 0.476E-03 0.7854538247 0.0220815237 55249.4748 54 -279.6023966033 0.468E-03 0.7853319483 0.0220755757 55754.2583 55 -279.6023894780 0.460E-03 0.7854642914 0.0220708474 56210.4620 56 -279.6023590692 0.452E-03 0.7852174181 0.0220658425 56580.8488 57 -279.6023017382 0.448E-03 0.7850406099 0.0220529017 56714.1560 58 -279.6022549039 0.437E-03 0.7847398517 0.0220454692 57482.0402 59 -279.6022285533 0.430E-03 0.7846170314 0.0220411512 57738.7382 60 -279.6023625803 0.444E-03 0.7853897331 0.0220645595 58127.9414 61 -279.6024703256 0.449E-03 0.7859620775 0.0220852750 58532.8673 62 -279.6024659578 0.442E-03 0.7859004184 0.0220848835 58909.5230 63 -279.6025369901 0.441E-03 0.7864585591 0.0220940206 59716.7033 64 -279.6025476442 0.434E-03 0.7863313847 0.0221014446 60135.9089 67 -279.6025153220 0.419E-03 0.7863946282 0.0220878793 60419.5400 68 -279.6025062482 0.413E-03 0.7864516137 0.0220848422 60818.2040 69 -279.6025279256 0.407E-03 0.7867420342 0.0220854337 61436.5568 70 -279.6025651834 0.403E-03 0.7870432559 0.0220892355 61690.8520 71 -279.6025882186 0.398E-03 0.7872333200 0.0220910725 62284.4249 72 -279.6026254171 0.394E-03 0.7874696506 0.0220964507 62483.1454 73 -279.6025740128 0.392E-03 0.7871795798 0.0220874502 62617.6678 74 -279.6025407004 0.388E-03 0.7869453743 0.0220830635 63550.0910 75 -279.6024666408 0.381E-03 0.7865374245 0.0220677679 63754.3185 76 -279.6024984967 0.377E-03 0.7866963501 0.0220744135 64104.1869 77 -279.6024207846 0.380E-03 0.7862077724 0.0220618619 64772.3350 78 -279.6024563390 0.377E-03 0.7863466056 0.0220695521 65283.3208 79 -279.6024844911 0.373E-03 0.7865050288 0.0220742550 65559.2670 80 -279.6024554971 0.370E-03 0.7863087605 0.0220700301 66173.9390 81 -279.6023919599 0.371E-03 0.7858534512 0.0220618862 66447.6665 82 -279.6023638119 0.370E-03 0.7856919436 0.0220569061 66975.7059 83 -279.6023795651 0.366E-03 0.7858421340 0.0220582027 67360.5841 84 -279.6024051201 0.362E-03 0.7859682013 0.0220631640 67534.0426 85 -279.6023649546 0.360E-03 0.7857187019 0.0220559268 67798.4161 86 -279.6024302299 0.362E-03 0.7860221225 0.0220694624 68229.1049 87 -279.6024864346 0.362E-03 0.7863824068 0.0220777054 68837.5111 88 -279.6024179391 0.364E-03 0.7859143343 0.0220678336 69121.5316 89 -279.6024885826 0.367E-03 0.7862978848 0.0220811529 69311.4991 90 -279.6024526281 0.365E-03 0.7861239591 0.0220745752 69722.9471 91 -279.6023996842 0.351E-03 0.7858718947 0.0220662060 70366.8032 92 -279.6023674713 0.349E-03 0.7855390910 0.0220633572 70553.7912 93 -279.6023842551 0.345E-03 0.7856781644 0.0220651671 70900.7820 94 -279.6023261190 0.346E-03 0.7854305772 0.0220534883 71052.7201 95 -279.6023403732 0.343E-03 0.7856204157 0.0220533522 71309.2350 96 -279.6023759569 0.341E-03 0.7858859137 0.0220581081 71605.3630 97 -279.6024217256 0.339E-03 0.7861386756 0.0220661033 72154.3319 98 -279.6025107118 0.348E-03 0.7866761701 0.0220816677 72418.8120 99 -279.6024572692 0.348E-03 0.7862578085 0.0220745286 72491.6152 100 -279.6024378814 0.345E-03 0.7860620515 0.0220734267 72692.1052 101 -279.6024925932 0.346E-03 0.7862926894 0.0220849923 72988.4567 102 -279.6024869933 0.343E-03 0.7862569380 0.0220845559 73090.0240 103 -279.6024633675 0.340E-03 0.7860431161 0.0220819624 73680.4550 104 -279.6024946619 0.338E-03 0.7862869326 0.0220857113 74369.2069 105 -279.6024993609 0.335E-03 0.7864401386 0.0220832950 74797.2926 106 -279.6025217589 0.333E-03 0.7866077534 0.0220862695 74961.5570 107 -279.6025656672 0.333E-03 0.7869196986 0.0220921985 75124.7571 108 -279.6026155409 0.333E-03 0.7873506703 0.0220973111 75397.5447 109 -279.6026088363 0.324E-03 0.7873887873 0.0220952815 75443.9532 110 -279.6026114720 0.321E-03 0.7873067062 0.0220986418 75781.5219 111 -279.6025353791 0.327E-03 0.7867913032 0.0220878967 76116.9158 112 -279.6024855458 0.328E-03 0.7864130237 0.0220812065 76298.9250 113 -279.6024564080 0.326E-03 0.7862222824 0.0220768540 76793.6211 114 -279.6024997286 0.326E-03 0.7865672872 0.0220821177 77185.3551 115 -279.6024726982 0.324E-03 0.7863489845 0.0220784503 77494.9990 116 -279.6024720500 0.322E-03 0.7863920931 0.0220771564 77814.4897 117 -279.6024915944 0.319E-03 0.7865003369 0.0220810372 77839.5670 118 -279.6025795542 0.329E-03 0.7869408737 0.0220990199 77945.4989 119 -279.6025949322 0.326E-03 0.7869365011 0.0221040714 78364.4932 120 -279.6025759165 0.324E-03 0.7868914075 0.0220987551 78685.3040 121 -279.6025535390 0.322E-03 0.7868323391 0.0220934683 79020.8398 122 -279.6025579988 0.320E-03 0.7869021087 0.0220936841 79151.6160 123 -279.6025767529 0.318E-03 0.7869760039 0.0220976206 79806.7927 124 -279.6025813759 0.316E-03 0.7870231073 0.0220977337 80492.6289 125 -279.6025432009 0.315E-03 0.7867024380 0.0220929795 80854.1534 126 -279.6025538309 0.313E-03 0.7867087586 0.0220958339 81301.4602 127 -279.6025548243 0.311E-03 0.7867783888 0.0220950075 81436.0542 128 -279.6025500125 0.308E-03 0.7865938419 0.0220987615 81956.5497 129 -279.6025459131 0.306E-03 0.7865267550 0.0220988925 82090.7063 130 -279.6025618349 0.304E-03 0.7866461098 0.0221009358 82142.2210 131 -279.6025489829 0.302E-03 0.7865118477 0.0220998722 82642.3390 132 -279.6025267311 0.298E-03 0.7863187223 0.0220975826 83045.8120 134 -279.6024827601 0.296E-03 0.7860864397 0.0220895617 83213.7235 135 -279.6024830529 0.293E-03 0.7861214191 0.0220887688 83431.8811 136 -279.6024833228 0.291E-03 0.7861445244 0.0220878642 83686.5135 137 -279.6024567574 0.290E-03 0.7859329791 0.0220844856 84305.9911 138 -279.6024742473 0.289E-03 0.7860350785 0.0220876516 84635.2672 139 -279.6024588831 0.287E-03 0.7859564576 0.0220844240 85093.0106 140 -279.6024848087 0.286E-03 0.7861527248 0.0220876694 85108.1380 141 -279.6025025029 0.284E-03 0.7862709305 0.0220905963 85124.8620 142 -279.6025289402 0.283E-03 0.7864526217 0.0220942837 85425.5712 143 -279.6025404195 0.281E-03 0.7865499700 0.0220955940 85890.4870 144 -279.6025181927 0.280E-03 0.7864099801 0.0220921143 86144.7634 145 -279.6025432281 0.279E-03 0.7865786800 0.0220957326 86325.8640 146 -279.6025522327 0.277E-03 0.7866833631 0.0220960842 86633.7371 147 -279.6025442721 0.276E-03 0.7866249194 0.0220952346 86999.2150 148 -279.6025828973 0.277E-03 0.7869238467 0.0220997600 87197.8724 149 -279.6025883612 0.275E-03 0.7869710827 0.0221003497 87528.9693 150 -279.6025886186 0.273E-03 0.7870454419 0.0220987092 87833.3142 151 -279.6025464006 0.269E-03 0.7866759849 0.0220949188 87973.5090 152 -279.6025358138 0.268E-03 0.7866077202 0.0220930931 88450.6421 153 -279.6024979235 0.269E-03 0.7863424378 0.0220874869 88703.5160 154 -279.6025119939 0.267E-03 0.7864252825 0.0220901692 89063.3640 155 -279.6024991804 0.266E-03 0.7863201009 0.0220889053 89491.9465 156 -279.6025030781 0.264E-03 0.7863155228 0.0220901022 89782.9890 157 -279.6025084767 0.262E-03 0.7863639879 0.0220903796 90148.0890 158 -279.6025483882 0.264E-03 0.7866140144 0.0220968217 90349.8634 159 -279.6025794536 0.264E-03 0.7867860031 0.0221029423 90692.1731 160 -279.6025932375 0.263E-03 0.7868610798 0.0221056427 90934.7685 161 -279.6026007541 0.261E-03 0.7870792175 0.0221018107 91532.1861 165 -279.6026083845 0.259E-03 0.7871718038 0.0221020271 91797.8138 166 -279.6026298118 0.258E-03 0.7873488575 0.0221044467 91826.8823 167 -279.6026403925 0.257E-03 0.7874813343 0.0221049679 92005.0336 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 58.585091 GB ] [ VIRT MEM : 64.437939 GB ] <<<<< .. .. >>>>> [ WALL TIME: 770031.243102 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 83831501 .. >>>>> [ RES MEM : 58.585091 GB ] [ VIRT MEM : 64.437939 GB ] <<<<< .. .. >>>>> [ WALL TIME: 770031.424531 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 83831501 * Number of comb teeth 100 * pt2_n_tasks_max 870 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8576712017547083 Summary at N_det = 83886078 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.47425228 # PT2 -0.12838812 0.00025658 # rPT2 -0.12561148 0.00025103 # # E+PT2 -279.60264039 0.00025658 # E+rPT2 -279.59986375 0.00025103 # ============ ============================= N_det = 83886078 N_states = 1 * State 1 < S^2 > = 1.159895144324425E-002 E = -279.474252275983 Variance = 0.787481334340907 PT norm = 0.148677395528563 PT2 = -0.128388116540815 rPT2 = -0.125611478828275 E+PT2 = -279.602640392524 +/- 2.565824494128001E-004 E+rPT2 = -279.599863754812 +/- 2.510333649288864E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726554265 Ven = -1076.43761311495 Vee = 305.744180725125 Vecp = 0.000000000000000E+000 T = 279.111453559575 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1332 -279.61880433 -0.1369 -279.61957808 -0.1391 -279.61962674 -0.1406 -279.62026998 -0.1418 -279.62178508 -0.1426 -279.62484313 -0.1456 -279.62735551 =========== =================== * Number of unique beta determinants 6491941 * Number of unique alpha determinants 6504601