Date: 05/12/2020 15:29:50 =============== 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 : pyrimidine.localized Task server running : tcp://172.28.0.44:41279 * mo_num 104 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.010899 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.043923 s ] [ CPU TIME: 2.891921 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.010899 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.064804 s ] [ CPU TIME: 4.234059 s ] <<<<< .. * N_int 2 MO map initialized: 14908530 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.068202 s ] [ CPU TIME: 4.454861 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.069859 s ] [ CPU TIME: 4.563031 s ] <<<<< .. AO map initialized : 18638565 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011433 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.094419 s ] [ CPU TIME: 6.156570 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011475 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.112192 s ] [ CPU TIME: 7.322601 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011505 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.138412 s ] [ CPU TIME: 9.058979 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011559 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.142834 s ] [ CPU TIME: 9.318307 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.011726 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.147401 s ] [ CPU TIME: 9.627482 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.011726 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.148789 s ] [ CPU TIME: 9.723444 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.013203 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.236080 s ] [ CPU TIME: 14.456641 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.013340 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.241894 s ] [ CPU TIME: 14.838831 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.013363 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.258542 s ] [ CPU TIME: 15.937604 s ] <<<<< .. .. >>>>> [ RES MEM : 0.013374 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.261576 s ] [ CPU TIME: 16.141611 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 1.278060 C 6.000000 0.000000 0.000000 -1.378035 C 6.000000 0.000000 1.181508 -0.650197 C 6.000000 0.000000 -1.181508 -0.650197 N 7.000000 0.000000 1.197074 0.685918 N 7.000000 0.000000 -1.197074 0.685918 H 1.000000 0.000000 0.000000 2.358968 H 1.000000 0.000000 0.000000 -2.456022 H 1.000000 0.000000 2.143958 -1.144884 H 1.000000 0.000000 -2.143958 -1.144884 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 112.042655944824 MB Number of AO integrals : 9707418 cpu time : 364.898456000000 s wall time : 5.82659101486206 s ( x 62.6264062586927 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.129025 GB ] [ VIRT MEM : 5.191414 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.262241 s ] [ CPU TIME: 375.103307 s ] <<<<< .. Buffers : 39.22267 MB / core 29.09091 % in 4.61860680580139 s 171.799369812012 MB Molecular integrals provided: Size of MO map 173.149753570557 MB Number of MO integrals: 9030692 cpu time : 388.928204000000 s wall time : 6.83305907249451 s ( x 56.9186070065711 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.841545 GB ] [ VIRT MEM : 5.967510 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.811566 s ] [ CPU TIME: 763.750034 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.841545 GB ] [ VIRT MEM : 5.967510 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.845252 s ] [ CPU TIME: 766.068966 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 83886080 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 1.466644 GB ] [ VIRT MEM : 6.593002 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.325320 s ] [ CPU TIME: 777.355814 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 1.466644 GB ] [ VIRT MEM : 6.593002 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.325946 s ] [ CPU TIME: 777.356280 s ] <<<<< .. .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 3.966469 GB ] [ VIRT MEM : 9.093494 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.676311 s ] [ CPU TIME: 780.697991 s ] <<<<< .. .. >>>>> [ RES MEM : 3.966747 GB ] [ VIRT MEM : 9.093494 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.774126 s ] [ CPU TIME: 786.305354 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 3.966747 GB ] [ VIRT MEM : 9.093494 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.774899 s ] [ CPU TIME: 786.359487 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 3.966972 GB ] [ VIRT MEM : 11.593987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.776183 s ] [ CPU TIME: 786.442815 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 3.975922 GB ] [ VIRT MEM : 11.605728 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.778630 s ] [ CPU TIME: 786.610294 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 3.975922 GB ] [ VIRT MEM : 11.605728 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.779397 s ] [ CPU TIME: 786.663758 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 3.975922 GB ] [ VIRT MEM : 11.605728 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.780997 s ] [ CPU TIME: 786.774275 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 3.975922 GB ] [ VIRT MEM : 11.605728 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.781802 s ] [ CPU TIME: 786.830147 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 4.978584 GB ] [ VIRT MEM : 13.498314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.440130 s ] [ CPU TIME: 825.675637 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 4.978584 GB ] [ VIRT MEM : 13.498314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.460696 s ] [ CPU TIME: 826.202160 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 4.981483 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.491726 s ] [ CPU TIME: 828.243256 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 4.981483 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.492887 s ] [ CPU TIME: 828.323613 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 4.982178 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.513615 s ] [ CPU TIME: 828.674606 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 4.982178 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.515683 s ] [ CPU TIME: 828.821463 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 4.982349 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.521470 s ] [ CPU TIME: 829.235543 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 4.982349 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.522249 s ] [ CPU TIME: 829.291015 s ] <<<<< .. .. >>>>> [ RES MEM : 4.982349 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.534729 s ] [ CPU TIME: 830.175205 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 4.982349 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.535550 s ] [ CPU TIME: 830.233851 s ] <<<<< .. .. >>>>> [ RES MEM : 4.982349 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.535905 s ] [ CPU TIME: 830.259744 s ] <<<<< .. * Nuclear repulsion energy 209.2515402687162 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 4.982349 GB ] [ VIRT MEM : 13.564533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.541198 s ] [ CPU TIME: 830.634650 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 9.669796 GB ] [ VIRT MEM : 18.254494 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.542807 s ] [ CPU TIME: 846.861993 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 9.669796 GB ] [ VIRT MEM : 18.254494 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.543453 s ] [ CPU TIME: 846.862475 s ] <<<<< .. * Target maximum memory (GB) 2000 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 9.669796 GB ] [ VIRT MEM : 18.254494 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.562287 s ] [ CPU TIME: 846.863424 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 9.670277 GB ] [ VIRT MEM : 18.254494 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.583691 s ] [ CPU TIME: 846.905752 s ] <<<<< .. * Energy of state 1 -262.7118801506123 * 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 : 9.671413 GB ] [ VIRT MEM : 23.256718 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.179002 s ] [ CPU TIME: 868.636275 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 9.671413 GB ] [ VIRT MEM : 23.256718 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.179860 s ] [ CPU TIME: 868.697759 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 9.672066 GB ] [ VIRT MEM : 26.382702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.181076 s ] [ CPU TIME: 868.777681 s ] <<<<< .. .. >>>>> [ RES MEM : 9.672066 GB ] [ VIRT MEM : 26.382702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.181457 s ] [ CPU TIME: 868.805801 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 9.672066 GB ] [ VIRT MEM : 26.382702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.181836 s ] [ CPU TIME: 868.833176 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 6 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.7118801506123 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of virtual MOs 0 * Number of active MOs 98 Active MOs: 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 9.674110 GB ] [ VIRT MEM : 33.260258 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31.355885 s ] [ CPU TIME: 887.456399 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 9.673508 GB ] [ VIRT MEM : 33.260258 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.052201 s ] [ CPU TIME: 900.172864 s ] <<<<< .. .. >>>>> [ RES MEM : 9.673508 GB ] [ VIRT MEM : 33.260258 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36.017458 s ] [ CPU TIME: 931.582388 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 5 * Number of unique beta determinants 5 * Number of unique alpha determinants 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.673542 GB ] [ VIRT MEM : 33.260265 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36.116198 s ] [ CPU TIME: 935.100432 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio -0.2900873200171033E-02 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.71188015 # PT2 -0.73807248 0.00000000 # rPT2 -0.61284613 0.00000000 # # E+PT2 -263.44995263 0.00000000 # E+rPT2 -263.32472628 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -262.711880150612 Variance = 2.76741114332941 PT norm = 0.452035073068293 PT2 = -0.738072481873290 rPT2 = -0.612846133689640 E+PT2 = -263.449952632486 +/- 0.000000000000000E+000 E+rPT2 = -263.324726284302 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 9.673542 GB ] [ VIRT MEM : 33.260265 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36.117974 s ] [ CPU TIME: 935.227759 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 = 209.251540268716 Ven = -1032.28283315434 Vee = 297.733625333893 Vecp = 0.000000000000000E+000 T = 262.585787401120 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 9.673580 GB ] [ VIRT MEM : 33.260265 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36.182772 s ] [ CPU TIME: 939.809482 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 9.673580 GB ] [ VIRT MEM : 33.260265 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36.187083 s ] [ CPU TIME: 940.105811 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 9.673580 GB ] [ VIRT MEM : 33.260265 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36.207807 s ] [ CPU TIME: 941.544796 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 9.673820 GB ] [ VIRT MEM : 33.260265 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.256949 s ] [ CPU TIME: 990.558044 s ] <<<<< .. * Energy of state 1 -262.7432887186581 * S^2 of state 1 0.000000000000000 * Saved determinants 5 -------------------------------------------------------------------------------- * Number of unique beta determinants 5 * Number of unique alpha determinants 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.673996 GB ] [ VIRT MEM : 33.260265 GB ] <<<<< .. .. >>>>> [ WALL TIME: 41.896544 s ] [ CPU TIME: 1011.054277 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 9.673996 GB ] [ VIRT MEM : 33.260265 GB ] <<<<< .. .. >>>>> [ WALL TIME: 41.896927 s ] [ CPU TIME: 1011.082384 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.7432887186581 .. >>>>> [ RES MEM : 13.111408 GB ] [ VIRT MEM : 36.699242 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.569811 s ] [ CPU TIME: 1043.121293 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 13.111408 GB ] [ VIRT MEM : 36.699242 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.570111 s ] [ CPU TIME: 1043.121541 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) 0.5893142335116864E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 4 -263.4408160856 0.00 2.6579940882 0.1905191579 0.4365 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.111591 GB ] [ VIRT MEM : 36.699242 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56.562673 s ] [ CPU TIME: 1091.521039 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 13.111591 GB ] [ VIRT MEM : 36.699242 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56.562963 s ] [ CPU TIME: 1091.521278 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 0.4814639025227370E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.74328872 # PT2 -0.69752737 0.00000000 # rPT2 -0.58590184 0.00000000 # # E+PT2 -263.44081609 0.00000000 # E+rPT2 -263.32919056 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -262.743288718658 Variance = 2.65799408821506 PT norm = 0.436485003066249 PT2 = -0.697527366934338 rPT2 = -0.585901841482090 E+PT2 = -263.440816085592 +/- 0.000000000000000E+000 E+rPT2 = -263.329190560140 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.251540268716 Ven = -1032.32258092925 Vee = 297.686325542076 Vecp = 0.000000000000000E+000 T = 262.641426399802 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6128 -263.42626594 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 13.111599 GB ] [ VIRT MEM : 36.699242 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.817622 s ] [ CPU TIME: 1143.754143 s ] <<<<< .. * Energy of state 1 -262.7783430119798 * S^2 of state 1 0.000000000000000 * Saved determinants 10 -------------------------------------------------------------------------------- * Number of unique beta determinants 10 * Number of unique alpha determinants 10 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.111771 GB ] [ VIRT MEM : 36.699280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63.388551 s ] [ CPU TIME: 1163.551066 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 13.111771 GB ] [ VIRT MEM : 36.699280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63.388935 s ] [ CPU TIME: 1163.578690 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.7783430119798 .. >>>>> [ RES MEM : 13.111771 GB ] [ VIRT MEM : 36.699280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66.027060 s ] [ CPU TIME: 1193.480756 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 13.111771 GB ] [ VIRT MEM : 36.699280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66.027346 s ] [ CPU TIME: 1193.480992 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) 0.5947294458746910E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 9 -263.4360549474 0.00 2.5444213302 0.1775413651 0.7631 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.111794 GB ] [ VIRT MEM : 36.699280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 76.734314 s ] [ CPU TIME: 1244.005740 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 13.111794 GB ] [ VIRT MEM : 36.699280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 76.734603 s ] [ CPU TIME: 1244.005978 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 0.1037971356474514 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.77834301 # PT2 -0.65771194 0.00000000 # rPT2 -0.55854678 0.00000000 # # E+PT2 -263.43605495 0.00000000 # E+rPT2 -263.33688979 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -262.778343011980 Variance = 2.54442133018942 PT norm = 0.421356577132685 PT2 = -0.657711935406723 rPT2 = -0.558546777976495 E+PT2 = -263.436054947387 +/- 0.000000000000000E+000 E+rPT2 = -263.336889789956 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.251540268716 Ven = -1032.36738986695 Vee = 297.639185829442 Vecp = 0.000000000000000E+000 T = 262.698320756809 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5859 -263.49409579 -0.6128 -263.46157057 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 13.111794 GB ] [ VIRT MEM : 36.699280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 81.952739 s ] [ CPU TIME: 1295.031690 s ] <<<<< .. * Energy of state 1 -262.8037066847259 * S^2 of state 1 0.000000000000000 * Saved determinants 20 -------------------------------------------------------------------------------- * Number of unique beta determinants 20 * Number of unique alpha determinants 20 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.111904 GB ] [ VIRT MEM : 36.699322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 83.494111 s ] [ CPU TIME: 1313.365173 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 13.111904 GB ] [ VIRT MEM : 36.699322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 83.494497 s ] [ CPU TIME: 1313.393519 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.8037066847259 .. >>>>> [ RES MEM : 13.111904 GB ] [ VIRT MEM : 36.699322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 86.126606 s ] [ CPU TIME: 1343.408941 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 13.111904 GB ] [ VIRT MEM : 36.699322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 86.126894 s ] [ CPU TIME: 1343.409177 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) 0.6055598706007003E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 19 -263.4321183423 0.00 2.4590268634 0.1679597446 0.4692 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.111938 GB ] [ VIRT MEM : 36.699322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 95.573974 s ] [ CPU TIME: 1395.465025 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 13.111938 GB ] [ VIRT MEM : 36.699322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 95.574277 s ] [ CPU TIME: 1395.465278 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 0.1433759673008100 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.80370668 # PT2 -0.62841166 0.00000000 # rPT2 -0.53804222 0.00000000 # # E+PT2 -263.43211834 0.00000000 # E+rPT2 -263.34174891 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -262.803706684726 Variance = 2.45902686336802 PT norm = 0.409828921082056 PT2 = -0.628411657527830 rPT2 = -0.538042223165069 E+PT2 = -263.432118342254 +/- 0.000000000000000E+000 E+rPT2 = -263.341748907891 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.251540268716 Ven = -1032.35296631963 Vee = 297.582242164870 Vecp = 0.000000000000000E+000 T = 262.715477201317 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5585 -263.46925280 -0.5859 -263.48368370 -0.6128 -263.46681834 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 13.112148 GB ] [ VIRT MEM : 36.699322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 101.408362 s ] [ CPU TIME: 1473.145883 s ] <<<<< .. * Energy of state 1 -262.8338586726854 * S^2 of state 1 0.3890024389662671E-02 * Saved determinants 40 -------------------------------------------------------------------------------- * Number of unique beta determinants 33 * Number of unique alpha determinants 34 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.112267 GB ] [ VIRT MEM : 36.699383 GB ] <<<<< .. .. >>>>> [ WALL TIME: 103.055398 s ] [ CPU TIME: 1506.022569 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 13.112267 GB ] [ VIRT MEM : 36.699383 GB ] <<<<< .. .. >>>>> [ WALL TIME: 103.055789 s ] [ CPU TIME: 1506.050847 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.8338586726854 .. >>>>> [ RES MEM : 13.112267 GB ] [ VIRT MEM : 36.699383 GB ] <<<<< .. .. >>>>> [ WALL TIME: 105.710178 s ] [ CPU TIME: 1542.981965 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 13.112267 GB ] [ VIRT MEM : 36.699383 GB ] <<<<< .. .. >>>>> [ WALL TIME: 105.710465 s ] [ CPU TIME: 1542.982199 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) 0.6272207200527191E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 39 -263.4312746861 0.00 2.3796627370 0.1569977302 0.5746 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.112461 GB ] [ VIRT MEM : 36.699383 GB ] <<<<< .. .. >>>>> [ WALL TIME: 114.728655 s ] [ CPU TIME: 1611.095267 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 13.112461 GB ] [ VIRT MEM : 36.699383 GB ] <<<<< .. .. >>>>> [ WALL TIME: 114.728946 s ] [ CPU TIME: 1611.095507 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 0.1888378406330046 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.83385867 # PT2 -0.59741601 0.00000000 # rPT2 -0.51635020 0.00000000 # # E+PT2 -263.43127469 0.00000000 # E+rPT2 -263.35020888 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 3.890024389662671E-003 E = -262.833858672685 Variance = 2.37966273700507 PT norm = 0.396229390941564 PT2 = -0.597416013434151 rPT2 = -0.516350203476344 E+PT2 = -263.431274686120 +/- 0.000000000000000E+000 E+rPT2 = -263.350208876162 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.251540268716 Ven = -1032.32703644295 Vee = 297.506208069825 Vecp = 0.000000000000000E+000 T = 262.735429431724 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5380 -263.55158737 -0.5585 -263.51303941 -0.5859 -263.50204275 -0.6128 -263.48388298 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 13.113258 GB ] [ VIRT MEM : 36.711266 GB ] <<<<< .. .. >>>>> [ WALL TIME: 120.006565 s ] [ CPU TIME: 1676.907387 s ] <<<<< .. * Energy of state 1 -262.8743256496125 * S^2 of state 1 0.8280620600508593E-02 * Saved determinants 80 -------------------------------------------------------------------------------- * Number of unique beta determinants 50 * Number of unique alpha determinants 50 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.113510 GB ] [ VIRT MEM : 36.711449 GB ] <<<<< .. .. >>>>> [ WALL TIME: 121.530796 s ] [ CPU TIME: 1702.834530 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 13.113510 GB ] [ VIRT MEM : 36.711449 GB ] <<<<< .. .. >>>>> [ WALL TIME: 121.531194 s ] [ CPU TIME: 1702.863262 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.8743256496125 .. >>>>> [ RES MEM : 13.113510 GB ] [ VIRT MEM : 36.711449 GB ] <<<<< .. .. >>>>> [ WALL TIME: 124.180375 s ] [ CPU TIME: 1739.721681 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 13.113510 GB ] [ VIRT MEM : 36.711449 GB ] <<<<< .. .. >>>>> [ WALL TIME: 124.180662 s ] [ CPU TIME: 1739.721916 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) 0.6705424189567566E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 71 -263.4213767446 0.695E-02 2.2579485147 0.1398152263 1.0115 77 -263.4317468087 0.00 2.2693446565 0.1437413840 1.0125 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.114883 GB ] [ VIRT MEM : 36.711449 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.946820 s ] [ CPU TIME: 1846.740623 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 13.114883 GB ] [ VIRT MEM : 36.711449 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.947122 s ] [ CPU TIME: 1846.740872 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 0.2479369010878448 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.87432565 # PT2 -0.55742116 0.00000000 # rPT2 -0.48736643 0.00000000 # # E+PT2 -263.43174681 0.00000000 # E+rPT2 -263.36169208 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 8.280620600508593E-003 E = -262.874325649613 Variance = 2.26934465651155 PT norm = 0.379132409534273 PT2 = -0.557421159120894 rPT2 = -0.487366433477542 E+PT2 = -263.431746808733 +/- 0.000000000000000E+000 E+rPT2 = -263.361692083090 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.251540268716 Ven = -1032.34414084077 Vee = 297.445352283475 Vecp = 0.000000000000000E+000 T = 262.772922638966 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5164 -263.55478393 -0.5380 -263.55354104 -0.5585 -263.53390237 -0.5859 -263.52027544 -0.6128 -263.50276686 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 13.116661 GB ] [ VIRT MEM : 36.711517 GB ] <<<<< .. .. >>>>> [ WALL TIME: 139.975378 s ] [ CPU TIME: 1925.911311 s ] <<<<< .. * Energy of state 1 -262.9190278239664 * S^2 of state 1 0.9794024289293607E-02 * Saved determinants 160 -------------------------------------------------------------------------------- * Number of unique beta determinants 94 * Number of unique alpha determinants 94 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.116730 GB ] [ VIRT MEM : 36.711517 GB ] <<<<< .. .. >>>>> [ WALL TIME: 141.884483 s ] [ CPU TIME: 1959.394982 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 13.116730 GB ] [ VIRT MEM : 36.711517 GB ] <<<<< .. .. >>>>> [ WALL TIME: 141.884862 s ] [ CPU TIME: 1959.422652 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.9190278239664 .. >>>>> [ RES MEM : 13.116730 GB ] [ VIRT MEM : 36.711517 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.875105 s ] [ CPU TIME: 2002.551104 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 13.116730 GB ] [ VIRT MEM : 36.711517 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.875393 s ] [ CPU TIME: 2002.551340 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) 0.7571858167648315E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 69 -263.4155057831 0.742E-02 2.1170014726 0.1237333627 1.0740 154 -263.4286617995 0.00 2.1288301939 0.1283995243 1.5527 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.117405 GB ] [ VIRT MEM : 36.711517 GB ] <<<<< .. .. >>>>> [ WALL TIME: 155.343744 s ] [ CPU TIME: 2143.949933 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 13.117405 GB ] [ VIRT MEM : 36.711517 GB ] <<<<< .. .. >>>>> [ WALL TIME: 155.344043 s ] [ CPU TIME: 2143.950181 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 0.3125864966328584 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.91902782 # PT2 -0.50963398 0.00000000 # rPT2 -0.45164320 0.00000000 # # E+PT2 -263.42866180 0.00000000 # E+rPT2 -263.37067103 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 9.794024289293607E-003 E = -262.919027823966 Variance = 2.12883019386653 PT norm = 0.358328793620549 PT2 = -0.509633975512875 rPT2 = -0.451643203068579 E+PT2 = -263.428661799479 +/- 0.000000000000000E+000 E+rPT2 = -263.370671027035 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.251540268716 Ven = -1032.36769297506 Vee = 297.379544528910 Vecp = 0.000000000000000E+000 T = 262.817580353471 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4874 -263.48419041 -0.5164 -263.51306353 -0.5380 -263.52422613 -0.5585 -263.52057293 -0.5859 -263.51573687 -0.6128 -263.50529039 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 13.124680 GB ] [ VIRT MEM : 36.715588 GB ] <<<<< .. .. >>>>> [ WALL TIME: 160.722266 s ] [ CPU TIME: 2210.994675 s ] <<<<< .. * Energy of state 1 -262.9692644278334 * S^2 of state 1 0.1543858972852278E-01 * Saved determinants 320 -------------------------------------------------------------------------------- * Number of unique beta determinants 144 * Number of unique alpha determinants 143 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.124870 GB ] [ VIRT MEM : 36.715588 GB ] <<<<< .. .. >>>>> [ WALL TIME: 162.286142 s ] [ CPU TIME: 2237.978770 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 13.124870 GB ] [ VIRT MEM : 36.715588 GB ] <<<<< .. .. >>>>> [ WALL TIME: 162.286533 s ] [ CPU TIME: 2238.007017 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.9692644278334 .. >>>>> [ RES MEM : 13.124870 GB ] [ VIRT MEM : 36.715588 GB ] <<<<< .. .. >>>>> [ WALL TIME: 164.942195 s ] [ CPU TIME: 2274.913887 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 13.124870 GB ] [ VIRT MEM : 36.715588 GB ] <<<<< .. .. >>>>> [ WALL TIME: 164.942483 s ] [ CPU TIME: 2274.914123 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) 0.9304726123809814E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -263.3368144702 0.103 1.7878306733 0.0848819409 1.0993 217 -263.4248514347 0.273E-02 1.9563701405 0.1124050491 2.1049 313 -263.4278860816 0.00 1.9719188390 0.1129672596 2.7578 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.125084 GB ] [ VIRT MEM : 36.715588 GB ] <<<<< .. .. >>>>> [ WALL TIME: 176.080668 s ] [ CPU TIME: 2501.915720 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 13.125084 GB ] [ VIRT MEM : 36.715588 GB ] <<<<< .. .. >>>>> [ WALL TIME: 176.080958 s ] [ CPU TIME: 2501.915960 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 0.3828339645730811 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.96926443 # PT2 -0.45862165 0.00000000 # rPT2 -0.41207111 0.00000000 # # E+PT2 -263.42788608 0.00000000 # E+rPT2 -263.38133554 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 1.543858972852278E-002 E = -262.969264427833 Variance = 1.97191883899394 PT norm = 0.336106024340431 PT2 = -0.458621653734484 rPT2 = -0.412071109710959 E+PT2 = -263.427886081568 +/- 0.000000000000000E+000 E+rPT2 = -263.381335537544 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.251540268716 Ven = -1032.37872401333 Vee = 297.305148414398 Vecp = 0.000000000000000E+000 T = 262.852770902385 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4516 -263.49238695 -0.4874 -263.48879471 -0.5164 -263.50222410 -0.5380 -263.51084900 -0.5585 -263.51111674 -0.5859 -263.50988174 -0.6128 -263.50398366 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 13.137245 GB ] [ VIRT MEM : 36.852474 GB ] <<<<< .. .. >>>>> [ WALL TIME: 181.623927 s ] [ CPU TIME: 2580.931597 s ] <<<<< .. * Energy of state 1 -263.0309781270045 * S^2 of state 1 0.1787023692482410E-01 * Saved determinants 640 -------------------------------------------------------------------------------- * Number of unique beta determinants 239 * Number of unique alpha determinants 238 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.137253 GB ] [ VIRT MEM : 36.852474 GB ] <<<<< .. .. >>>>> [ WALL TIME: 183.261311 s ] [ CPU TIME: 2614.966185 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 13.137253 GB ] [ VIRT MEM : 36.852474 GB ] <<<<< .. .. >>>>> [ WALL TIME: 183.261701 s ] [ CPU TIME: 2614.994612 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -263.0309781270045 .. >>>>> [ RES MEM : 13.137253 GB ] [ VIRT MEM : 36.852474 GB ] <<<<< .. .. >>>>> [ WALL TIME: 185.922471 s ] [ CPU TIME: 2651.999890 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 13.137253 GB ] [ VIRT MEM : 36.852474 GB ] <<<<< .. .. >>>>> [ WALL TIME: 185.922766 s ] [ CPU TIME: 2652.000133 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) 0.1277046203613281E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -263.3377929672 0.958E-01 1.4963801931 0.0703907493 1.5386 268 -263.4313770610 0.438E-02 1.7854425894 0.0956173912 2.5802 419 -263.4296124821 0.339E-02 1.7951033500 0.0947499280 3.5831 564 -263.4314447088 0.303E-02 1.8010906093 0.0952169367 4.6760 628 -263.4309019763 0.00 1.7919859798 0.0953638949 5.0079 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.136757 GB ] [ VIRT MEM : 36.848564 GB ] <<<<< .. .. >>>>> [ WALL TIME: 199.693038 s ] [ CPU TIME: 3039.606831 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 13.136757 GB ] [ VIRT MEM : 36.848564 GB ] <<<<< .. .. >>>>> [ WALL TIME: 199.693331 s ] [ CPU TIME: 3039.607085 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 0.4649923739446325 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.03097813 # PT2 -0.39992385 0.00000000 # rPT2 -0.36510593 0.00000000 # # E+PT2 -263.43090198 0.00000000 # E+rPT2 -263.39608405 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 1.787023692482410E-002 E = -263.030978127004 Variance = 1.79198597982058 PT norm = 0.308810451474420 PT2 = -0.399923849293660 rPT2 = -0.365105926113830 E+PT2 = -263.430901976298 +/- 0.000000000000000E+000 E+rPT2 = -263.396084053118 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.251540268716 Ven = -1032.37411450886 Vee = 297.209524577259 Vecp = 0.000000000000000E+000 T = 262.882071535877 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4121 -263.51073857 -0.4516 -263.50324153 -0.4874 -263.49803766 -0.5164 -263.50334754 -0.5380 -263.50827065 -0.5585 -263.50880811 -0.5859 -263.50835712 =========== =================== * Number of unique alpha determinants 352 * Number of unique beta determinants 352 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 13.136887 GB ] [ VIRT MEM : 36.848564 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205.112764 s ] [ CPU TIME: 3115.720861 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 13.136887 GB ] [ VIRT MEM : 36.848564 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205.124399 s ] [ CPU TIME: 3116.530679 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 13.136887 GB ] [ VIRT MEM : 36.848564 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205.152382 s ] [ CPU TIME: 3118.513780 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 13.136887 GB ] [ VIRT MEM : 36.848564 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205.161371 s ] [ CPU TIME: 3119.151010 s ] <<<<< .. .. >>>>> [ RES MEM : 13.136887 GB ] [ VIRT MEM : 36.848564 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205.161684 s ] [ CPU TIME: 3119.174630 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) 0.2861980348825455E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -263.0310041500 0.017932 0.159E-01 2 -263.0942637343 0.016911 0.230E-03 3 -263.0952215261 0.017114 0.115E-04 4 -263.0952723860 0.017114 0.560E-06 5 -263.0952750305 0.017127 0.549E-07 6 -263.0952752611 0.017123 0.268E-08 7 -263.0952752726 0.017120 0.135E-09 8 -263.0952752732 0.017120 0.745E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 13.138588 GB ] [ VIRT MEM : 36.882195 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205.268401 s ] [ CPU TIME: 3126.758463 s ] <<<<< .. .. >>>>> [ RES MEM : 13.138588 GB ] [ VIRT MEM : 36.882195 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205.268763 s ] [ CPU TIME: 3126.785610 s ] <<<<< .. * Energy of state 1 -263.0952752731647 * S^2 of state 1 0.1711993946761837E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.138603 GB ] [ VIRT MEM : 36.882195 GB ] <<<<< .. .. >>>>> [ WALL TIME: 206.844639 s ] [ CPU TIME: 3152.826387 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 13.138603 GB ] [ VIRT MEM : 36.882195 GB ] <<<<< .. .. >>>>> [ WALL TIME: 206.845047 s ] [ CPU TIME: 3152.854932 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 54 * pt2_n_tasks_max 1 * PT2 Energy denominator -263.0952752731647 .. >>>>> [ RES MEM : 13.138603 GB ] [ VIRT MEM : 36.882195 GB ] <<<<< .. .. >>>>> [ WALL TIME: 209.505371 s ] [ CPU TIME: 3189.780147 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 13.138603 GB ] [ VIRT MEM : 36.882195 GB ] <<<<< .. .. >>>>> [ WALL TIME: 209.505664 s ] [ CPU TIME: 3189.780389 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 54 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1970351338386536E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -263.4366933372 0.146E-03 1.5998167813 0.0786009180 2.4014 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.140247 GB ] [ VIRT MEM : 36.926006 GB ] <<<<< .. .. >>>>> [ WALL TIME: 220.950383 s ] [ CPU TIME: 3434.810104 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 13.140247 GB ] [ VIRT MEM : 36.926006 GB ] <<<<< .. .. >>>>> [ WALL TIME: 220.950677 s ] [ CPU TIME: 3434.810348 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 54 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5464999853056356 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.09527527 # PT2 -0.34157818 0.00017681 # rPT2 -0.31668033 0.00016392 # # E+PT2 -263.43685345 0.00017681 # E+rPT2 -263.41195561 0.00016392 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 1.711993946761837E-002 E = -263.095275273165 Variance = 1.60104258928586 PT norm = 0.280395047223440 PT2 = -0.341578180714902 rPT2 = -0.316680334966888 E+PT2 = -263.436853453880 +/- 1.768050435474356E-004 E+rPT2 = -263.411955608132 +/- 1.639176141088756E-004 ----- Energy components ================= State 1 --------- Vnn = 209.251540268716 Ven = -1032.38484089785 Vee = 297.123421288033 Vecp = 0.000000000000000E+000 T = 262.914604067941 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3651 -263.51574803 -0.4121 -263.51351249 -0.4516 -263.50874986 -0.4874 -263.50444074 -0.5164 -263.50649706 -0.5380 -263.50918983 -0.5585 -263.50943446 =========== =================== * Number of unique alpha determinants 630 * Number of unique beta determinants 630 .. >>>>> [ RES MEM : 13.140358 GB ] [ VIRT MEM : 36.926006 GB ] <<<<< .. .. >>>>> [ WALL TIME: 226.461004 s ] [ CPU TIME: 3515.859984 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) 0.5380775779485703E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -263.0953157581 0.017158 0.167E-01 2 -263.1607900715 0.019138 0.259E-03 3 -263.1617066673 0.019339 0.333E-04 4 -263.1617632370 0.019461 0.681E-05 5 -263.1617731933 0.019400 0.507E-06 6 -263.1617746908 0.019410 0.305E-07 7 -263.1617748336 0.019411 0.208E-08 8 -263.1617748427 0.019410 0.112E-09 9 -263.1617748431 0.019410 0.566E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 13.144440 GB ] [ VIRT MEM : 37.084557 GB ] <<<<< .. .. >>>>> [ WALL TIME: 226.556302 s ] [ CPU TIME: 3522.649404 s ] <<<<< .. .. >>>>> [ RES MEM : 13.144440 GB ] [ VIRT MEM : 37.084557 GB ] <<<<< .. .. >>>>> [ WALL TIME: 226.556663 s ] [ CPU TIME: 3522.676802 s ] <<<<< .. * Energy of state 1 -263.1617748431249 * S^2 of state 1 0.1941010553724180E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.144726 GB ] [ VIRT MEM : 37.084801 GB ] <<<<< .. .. >>>>> [ WALL TIME: 231.200358 s ] [ CPU TIME: 3550.589703 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 13.144726 GB ] [ VIRT MEM : 37.084801 GB ] <<<<< .. .. >>>>> [ WALL TIME: 231.200750 s ] [ CPU TIME: 3550.618598 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 69 * pt2_n_tasks_max 1 * PT2 Energy denominator -263.1617748431249 .. >>>>> [ RES MEM : 13.144726 GB ] [ VIRT MEM : 37.084801 GB ] <<<<< .. .. >>>>> [ WALL TIME: 233.860054 s ] [ CPU TIME: 3587.575800 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 13.144726 GB ] [ VIRT MEM : 37.084801 GB ] <<<<< .. .. >>>>> [ WALL TIME: 233.860350 s ] [ CPU TIME: 3587.576044 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 69 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3356690406799316E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -263.4486348202 0.433E-03 1.4327600625 0.0627006642 4.1628 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.151585 GB ] [ VIRT MEM : 37.084816 GB ] <<<<< .. .. >>>>> [ WALL TIME: 247.155402 s ] [ CPU TIME: 3957.646990 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 13.151585 GB ] [ VIRT MEM : 37.084816 GB ] <<<<< .. .. >>>>> [ WALL TIME: 247.155700 s ] [ CPU TIME: 3957.647237 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 69 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6239294046557017 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.16177484 # PT2 -0.28704747 0.00027569 # rPT2 -0.27010351 0.00025942 # # E+PT2 -263.44882231 0.00027569 # E+rPT2 -263.43187836 0.00025942 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 1.941010553724180E-002 E = -263.161774843125 Variance = 1.43377235661564 PT norm = 0.250462227019293 PT2 = -0.287047465682600 rPT2 = -0.270103513790977 E+PT2 = -263.448822308808 +/- 2.756940391922131E-004 E+rPT2 = -263.431878356916 +/- 2.594202618718956E-004 ----- Energy components ================= State 1 --------- Vnn = 209.251540268716 Ven = -1032.40643939009 Vee = 297.039506495413 Vecp = 0.000000000000000E+000 T = 262.953617782832 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3167 -263.54741231 -0.3651 -263.53275181 -0.4121 -263.52569140 -0.4516 -263.51982315 -0.4874 -263.51493883 -0.5164 -263.51470720 -0.5380 -263.51558231 =========== =================== * Number of unique alpha determinants 1124 * Number of unique beta determinants 1125 .. >>>>> [ RES MEM : 13.151852 GB ] [ VIRT MEM : 37.084816 GB ] <<<<< .. .. >>>>> [ WALL TIME: 252.431877 s ] [ CPU TIME: 4022.462860 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) 0.1023816317319870E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -263.1618170662 0.019445 0.155E-01 2 -263.2252017328 0.017239 0.281E-03 3 -263.2263826250 0.017791 0.229E-04 4 -263.2264415937 0.017747 0.478E-05 5 -263.2264476126 0.017789 0.189E-06 6 -263.2264482141 0.017778 0.103E-07 7 -263.2264482623 0.017771 0.847E-09 8 -263.2264482662 0.017770 0.555E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 13.158245 GB ] [ VIRT MEM : 37.084816 GB ] <<<<< .. .. >>>>> [ WALL TIME: 252.513624 s ] [ CPU TIME: 4028.332639 s ] <<<<< .. .. >>>>> [ RES MEM : 13.158245 GB ] [ VIRT MEM : 37.084816 GB ] <<<<< .. .. >>>>> [ WALL TIME: 252.514044 s ] [ CPU TIME: 4028.362577 s ] <<<<< .. * Energy of state 1 -263.2264482661635 * S^2 of state 1 0.1777001928663680E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.158577 GB ] [ VIRT MEM : 37.085056 GB ] <<<<< .. .. >>>>> [ WALL TIME: 254.367384 s ] [ CPU TIME: 4071.378058 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 13.158577 GB ] [ VIRT MEM : 37.085056 GB ] <<<<< .. .. >>>>> [ WALL TIME: 254.367804 s ] [ CPU TIME: 4071.408826 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 85 * pt2_n_tasks_max 1 * PT2 Energy denominator -263.2264482661635 .. >>>>> [ RES MEM : 13.158829 GB ] [ VIRT MEM : 37.085056 GB ] <<<<< .. .. >>>>> [ WALL TIME: 257.032015 s ] [ CPU TIME: 4108.490330 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 13.158829 GB ] [ VIRT MEM : 37.085056 GB ] <<<<< .. .. >>>>> [ WALL TIME: 257.032327 s ] [ CPU TIME: 4108.490591 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 85 * pt2_n_tasks_max 1 * Number of tasks 5120 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.6129326820373535E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -263.4642986385 0.434E-03 1.2773888075 0.0489314013 7.8099 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.201241 GB ] [ VIRT MEM : 37.093021 GB ] <<<<< .. .. >>>>> [ WALL TIME: 277.370723 s ] [ CPU TIME: 4793.632988 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 13.201241 GB ] [ VIRT MEM : 37.093021 GB ] <<<<< .. .. >>>>> [ WALL TIME: 277.371038 s ] [ CPU TIME: 4793.633250 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 85 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6935825691623035 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.22644827 # PT2 -0.23763095 0.00016564 # rPT2 -0.22654761 0.00015791 # # E+PT2 -263.46407921 0.00016564 # E+rPT2 -263.45299587 0.00015791 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 1.777001928663680E-002 E = -263.226448266164 Variance = 1.27420469650841 PT norm = 0.221184970922445 PT2 = -0.237630946510306 rPT2 = -0.226547605283471 E+PT2 = -263.464079212674 +/- 1.656376595715584E-004 E+rPT2 = -263.452995871447 +/- 1.579121561049197E-004 ----- Energy components ================= State 1 --------- Vnn = 209.251540268716 Ven = -1032.41972903874 Vee = 296.956900959865 Vecp = 0.000000000000000E+000 T = 262.984839543997 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2701 -263.56283453 -0.3167 -263.55563539 -0.3651 -263.54450209 -0.4121 -263.53690759 -0.4516 -263.53077411 -0.4874 -263.52567938 -0.5164 -263.52415025 =========== =================== * Number of unique alpha determinants 2016 * Number of unique beta determinants 2018 .. >>>>> [ RES MEM : 13.201862 GB ] [ VIRT MEM : 37.093021 GB ] <<<<< .. .. >>>>> [ WALL TIME: 283.402249 s ] [ CPU TIME: 4873.487163 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) 0.1966638490557671E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -263.2264894442 0.017783 0.146E-01 2 -263.2863340764 0.014305 0.346E-03 3 -263.2878409945 0.015228 0.243E-04 4 -263.2879523099 0.015521 0.255E-05 5 -263.2879634353 0.015609 0.297E-06 6 -263.2879644625 0.015619 0.225E-07 7 -263.2879645642 0.015616 0.251E-08 8 -263.2879645760 0.015614 0.279E-09 9 -263.2879645773 0.015613 0.355E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 13.217762 GB ] [ VIRT MEM : 37.329418 GB ] <<<<< .. .. >>>>> [ WALL TIME: 283.599442 s ] [ CPU TIME: 4887.634331 s ] <<<<< .. .. >>>>> [ RES MEM : 13.214840 GB ] [ VIRT MEM : 37.324829 GB ] <<<<< .. .. >>>>> [ WALL TIME: 283.600259 s ] [ CPU TIME: 4887.693437 s ] <<<<< .. * Energy of state 1 -263.2879645772751 * S^2 of state 1 0.1561335093684279E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.216972 GB ] [ VIRT MEM : 37.323006 GB ] <<<<< .. .. >>>>> [ WALL TIME: 285.855660 s ] [ CPU TIME: 4929.676312 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 13.216972 GB ] [ VIRT MEM : 37.323006 GB ] <<<<< .. .. >>>>> [ WALL TIME: 285.856078 s ] [ CPU TIME: 4929.706302 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 * PT2 Energy denominator -263.2879645772751 .. >>>>> [ RES MEM : 13.212070 GB ] [ VIRT MEM : 37.318417 GB ] <<<<< .. .. >>>>> [ WALL TIME: 288.892740 s ] [ CPU TIME: 4973.221424 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 13.212070 GB ] [ VIRT MEM : 37.318417 GB ] <<<<< .. .. >>>>> [ WALL TIME: 288.893071 s ] [ CPU TIME: 4973.221700 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 * Number of tasks 10568 * Number of fragmented tasks 328 * Number of threads for PT2 72 * Memory (Gb) 0.1167822659015656 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -263.4813855245 0.651E-03 1.1373099943 0.0365125997 8.0065 7 -263.4819358620 0.366E-03 1.1396468614 0.0366177787 9.5130 8 -263.4818223155 0.364E-03 1.1392710369 0.0365940502 10.9808 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.347885 GB ] [ VIRT MEM : 37.451614 GB ] <<<<< .. .. >>>>> [ WALL TIME: 310.323618 s ] [ CPU TIME: 5852.610465 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 13.347885 GB ] [ VIRT MEM : 37.451614 GB ] <<<<< .. .. >>>>> [ WALL TIME: 310.323938 s ] [ CPU TIME: 5852.610733 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 0.7543573254646256 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.28796458 # PT2 -0.19385774 0.00036445 # rPT2 -0.18701413 0.00035158 # # E+PT2 -263.48182232 0.00036445 # E+rPT2 -263.47497871 0.00035158 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 1.561335093684279E-002 E = -263.287964577275 Variance = 1.13927103690303 PT norm = 0.191295713959273 PT2 = -0.193857738189512 rPT2 = -0.187014133600324 E+PT2 = -263.481822315465 +/- 3.644488442834139E-004 E+rPT2 = -263.474978710875 +/- 3.515829983978919E-004 ----- Energy components ================= State 1 --------- Vnn = 209.251540268716 Ven = -1032.51874078994 Vee = 296.941346730713 Vecp = 0.000000000000000E+000 T = 263.037889213237 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2265 -263.57896911 -0.2701 -263.57136468 -0.3167 -263.56421614 -0.3651 -263.55478281 -0.4121 -263.54737070 -0.4516 -263.54129283 -0.4874 -263.53619357 =========== =================== * Number of unique alpha determinants 3960 * Number of unique beta determinants 3960 .. >>>>> [ RES MEM : 13.349220 GB ] [ VIRT MEM : 37.447708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 316.423203 s ] [ CPU TIME: 5935.328470 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) 0.3898367658257484E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -263.2879763443 0.015615 0.115E-01 2 -263.3380450349 0.010038 0.355E-03 3 -263.3394119902 0.010470 0.619E-04 4 -263.3395463164 0.010572 0.184E-04 5 -263.3395791129 0.010758 0.216E-05 6 -263.3395871285 0.010884 0.200E-06 7 -263.3395880401 0.010928 0.186E-07 8 -263.3395881252 0.010939 0.177E-08 9 -263.3395881335 0.010942 0.201E-09 10 -263.3395881345 0.010942 0.249E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 13.374718 GB ] [ VIRT MEM : 37.777184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 317.000086 s ] [ CPU TIME: 5976.750676 s ] <<<<< .. .. >>>>> [ RES MEM : 13.364750 GB ] [ VIRT MEM : 37.763313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 317.001855 s ] [ CPU TIME: 5976.878998 s ] <<<<< .. * Energy of state 1 -263.3395881344512 * S^2 of state 1 0.1094234914542903E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.368469 GB ] [ VIRT MEM : 37.763313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 319.281682 s ] [ CPU TIME: 6025.999998 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 13.368469 GB ] [ VIRT MEM : 37.763313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 319.282142 s ] [ CPU TIME: 6026.032834 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -263.3395881344512 .. >>>>> [ RES MEM : 13.367638 GB ] [ VIRT MEM : 37.759407 GB ] <<<<< .. .. >>>>> [ WALL TIME: 322.295639 s ] [ CPU TIME: 6069.551993 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 13.367638 GB ] [ VIRT MEM : 37.759407 GB ] <<<<< .. .. >>>>> [ WALL TIME: 322.295987 s ] [ CPU TIME: 6069.552286 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 21172 * Number of fragmented tasks 346 * Number of threads for PT2 72 * Memory (Gb) 0.2277225911617279 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -263.4977447429 0.116E-02 1.0199274362 0.0270387576 10.8829 5 -263.4976228578 0.691E-03 1.0191422679 0.0270269561 12.0086 7 -263.4974177110 0.428E-03 1.0176405368 0.0269991218 13.9478 9 -263.4975193601 0.275E-03 1.0184774683 0.0270106043 15.5875 11 -263.4974292823 0.306E-03 1.0171738858 0.0270094098 16.6035 12 -263.4975271291 0.298E-03 1.0177973513 0.0270245229 17.8820 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.567604 GB ] [ VIRT MEM : 37.931564 GB ] <<<<< .. .. >>>>> [ WALL TIME: 351.434315 s ] [ CPU TIME: 7504.644402 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 13.567604 GB ] [ VIRT MEM : 37.931564 GB ] <<<<< .. .. >>>>> [ WALL TIME: 351.434662 s ] [ CPU TIME: 7504.644697 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 0.8025532845489813 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.33958813 # PT2 -0.15815907 0.00031032 # rPT2 -0.15399461 0.00030215 # # E+PT2 -263.49774721 0.00031032 # E+rPT2 -263.49358274 0.00030215 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 1.094234914542903E-002 E = -263.339588134451 Variance = 1.02019836460509 PT norm = 0.164447422105473 PT2 = -0.158159074574103 rPT2 = -0.153994605444699 E+PT2 = -263.497747209025 +/- 3.103198536566086E-004 E+rPT2 = -263.493582739896 +/- 3.021488558540842E-004 ----- Energy components ================= State 1 --------- Vnn = 209.251540268716 Ven = -1032.53950097241 Vee = 296.887674805878 Vecp = 0.000000000000000E+000 T = 263.060697763366 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1870 -263.58034716 -0.2265 -263.57966402 -0.2701 -263.57495765 -0.3167 -263.56929958 -0.3651 -263.56162739 -0.4121 -263.55501413 -0.4516 -263.54940887 =========== ===================