Master : irene4318 Slaves : irene4334,irene4320,irene4327,irene4341,irene4351,irene4326,irene4340,irene4331,irene4330 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: Two-electron integrals were not saved to disk in a previous run. If the 4-index transformation takes time, you may consider killing this job and running qp_run four_idx_transform imidazole as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 12/05/2021 09:54:23 =============== Quantum Package =============== Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 Git Date : Fri Apr 23 23:57:13 2021 +0200 Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e EZFIO Dir : imidazole Task server running : tcp://10.131.1.177:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000272 s ] [ CPU TIME: 0.022874 s ] <<<<< .. * mo_num 90 MO map initialized: 8386560 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016281 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.105494 s ] [ CPU TIME: 0.260941 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.016476 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.235407 s ] [ CPU TIME: 16.760533 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016476 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.255939 s ] [ CPU TIME: 19.369107 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016476 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.298992 s ] [ CPU TIME: 24.838079 s ] <<<<< .. AO map initialized : 10399080 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016666 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.422391 s ] [ CPU TIME: 40.506530 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016666 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.469444 s ] [ CPU TIME: 46.482924 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016666 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.479250 s ] [ CPU TIME: 47.728097 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.016781 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.511393 s ] [ CPU TIME: 51.777833 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.016819 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.589329 s ] [ CPU TIME: 61.655217 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.016846 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.666201 s ] [ CPU TIME: 71.380824 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.016846 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.667410 s ] [ CPU TIME: 71.535479 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017021 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.742440 s ] [ CPU TIME: 81.057667 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.019501 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.825930 s ] [ CPU TIME: 87.100324 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019722 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.828569 s ] [ CPU TIME: 87.439921 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019760 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.105663 s ] [ CPU TIME: 122.631800 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.183919 s ] [ CPU TIME: 132.560544 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019787 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.407109 s ] [ CPU TIME: 160.907646 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.220470 1.090138 0.000000 C 6.000000 -0.807622 -0.859083 0.000000 C 6.000000 0.551194 -1.021351 0.000000 N 7.000000 -1.007266 0.502268 0.000000 N 7.000000 1.186497 0.201529 0.000000 H 1.000000 0.346620 2.157711 0.000000 H 1.000000 -1.891812 0.974232 0.000000 H 1.000000 -1.621208 -1.558740 0.000000 H 1.000000 1.104255 -1.942086 0.000000 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0026 Angstrom Sorting the map AO integrals provided: Size of AO map : 67.8052654266357 MB Number of AO integrals : 5517294 cpu time : 373.244698000000 s wall time : 3.20420098304749 s ( x 116.486044406931 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.106617 GB ] [ VIRT MEM : 8.901108 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.504595 s ] [ CPU TIME: 398.121915 s ] <<<<< .. Read mo_coef Buffers : 25.31765 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.626945 GB ] [ VIRT MEM : 11.246254 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.729918 s ] [ CPU TIME: 411.570333 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.626945 GB ] [ VIRT MEM : 11.246254 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.730842 s ] [ CPU TIME: 411.691248 s ] <<<<< .. 11.57895 % in 2.14723801612854 s 72.1165771484375 MB Molecular integrals provided: Size of MO map 72.1185989379883 MB Number of MO integrals: 4410353 cpu time : 245.629197000000 s wall time : 2.59027004241943 s ( x 94.8276407391759 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.322300 GB ] [ VIRT MEM : 9.168976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.170891 s ] [ CPU TIME: 653.534046 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.322300 GB ] [ VIRT MEM : 9.168976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.258798 s ] [ CPU TIME: 664.700055 s ] <<<<< .. * mo_label Natural * Number of determinants 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.322300 GB ] [ VIRT MEM : 9.168976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.311310 s ] [ CPU TIME: 667.553732 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.322300 GB ] [ VIRT MEM : 9.168976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.312155 s ] [ CPU TIME: 667.554184 s ] <<<<< .. * Dimension of the psi arrays 100000 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.325172 GB ] [ VIRT MEM : 9.171963 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.315628 s ] [ CPU TIME: 667.556868 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.325920 GB ] [ VIRT MEM : 9.175873 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.410259 s ] [ CPU TIME: 667.557784 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.325920 GB ] [ VIRT MEM : 9.175873 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.410871 s ] [ CPU TIME: 667.558029 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 0.919937 GB ] [ VIRT MEM : 11.296120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.613824 s ] [ CPU TIME: 693.279179 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 0.919937 GB ] [ VIRT MEM : 11.296120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.614594 s ] [ CPU TIME: 693.351782 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.919937 GB ] [ VIRT MEM : 11.296120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.618963 s ] [ CPU TIME: 693.740862 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 0.926914 GB ] [ VIRT MEM : 11.356228 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.639101 s ] [ CPU TIME: 696.302098 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.927055 GB ] [ VIRT MEM : 11.356228 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.680984 s ] [ CPU TIME: 701.664829 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.927055 GB ] [ VIRT MEM : 11.356228 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.681615 s ] [ CPU TIME: 701.746088 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.927818 GB ] [ VIRT MEM : 11.356228 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.724747 s ] [ CPU TIME: 707.266244 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.927818 GB ] [ VIRT MEM : 11.356228 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.725641 s ] [ CPU TIME: 707.379994 s ] <<<<< .. .. >>>>> [ RES MEM : 0.927818 GB ] [ VIRT MEM : 11.356228 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.725901 s ] [ CPU TIME: 707.413572 s ] <<<<< .. * Nuclear repulsion energy 163.5043495712126 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 0.927818 GB ] [ VIRT MEM : 11.356228 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.726593 s ] [ CPU TIME: 707.502012 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 0.933506 GB ] [ VIRT MEM : 11.359215 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.734535 s ] [ CPU TIME: 708.512686 s ] <<<<< .. .. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.359348 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.118380 s ] [ CPU TIME: 755.252332 s ] <<<<< .. .. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.119621 s ] [ CPU TIME: 755.370994 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.120402 s ] [ CPU TIME: 755.471276 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.121187 s ] [ CPU TIME: 755.571105 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.121942 s ] [ CPU TIME: 755.667606 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.122573 s ] [ CPU TIME: 755.748390 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.123289 s ] [ CPU TIME: 755.839092 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.124041 s ] [ CPU TIME: 755.934267 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.124909 s ] [ CPU TIME: 756.045408 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.125736 s ] [ CPU TIME: 756.151461 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.982677 GB ] [ VIRT MEM : 11.432716 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.138315 s ] [ CPU TIME: 757.699778 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 0.982922 GB ] [ VIRT MEM : 11.432716 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.138699 s ] [ CPU TIME: 757.750640 s ] <<<<< .. * Energy of state 1 -224.8330585831649 * S^2 of state 1 0.000000000000000 Starting slaves * Saved determinants 1 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 0.983047 GB ] [ VIRT MEM : 11.432903 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.500381 s ] [ CPU TIME: 876.994702 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 0.983047 GB ] [ VIRT MEM : 11.432903 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.508806 s ] [ CPU TIME: 876.995248 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 0.983047 GB ] [ VIRT MEM : 11.432903 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.513679 s ] [ CPU TIME: 877.549220 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 0.983047 GB ] [ VIRT MEM : 11.432903 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.514933 s ] [ CPU TIME: 877.710119 s ] <<<<< .. * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ RES MEM : 0.983425 GB ] [ VIRT MEM : 11.435890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.515620 s ] [ CPU TIME: 877.799643 s ] <<<<< .. * Number of selectors 1 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 0.983650 GB ] [ VIRT MEM : 11.438972 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.516688 s ] [ CPU TIME: 877.935635 s ] <<<<< .. * Number of core MOs 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.8330585831649 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of active MOs 85 Active MOs: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 0.988621 GB ] [ VIRT MEM : 11.442467 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.313889 s ] [ CPU TIME: 903.025334 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 0.988888 GB ] [ VIRT MEM : 11.442467 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.403224 s ] [ CPU TIME: 903.114108 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 0.988888 GB ] [ VIRT MEM : 11.442467 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.403995 s ] [ CPU TIME: 903.114367 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 0.988888 GB ] [ VIRT MEM : 11.442467 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.405075 s ] [ CPU TIME: 903.114615 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 0.988888 GB ] [ VIRT MEM : 11.442467 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.405604 s ] [ CPU TIME: 903.114853 s ] <<<<< .. Overlap of perturbed states: 0.476560220334221 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio -0.3467327423884252E-02 Summary at N_det = 1 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.83305858 # PT2 -0.98205089 0.00000000 # rPT2 -0.66509369 0.00000000 # # E+PT2 -225.81510947 0.00000000 # E+rPT2 -225.49815228 0.00000000 # ============ ============================= N_det = 1 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -224.833058583165 Variance = 2.46317469971404 +/- 0.000000000000000E+000 PT norm = 0.690333412442293 +/- 0.000000000000000E+000 PT2 = -0.982050889211802 +/- 0.000000000000000E+000 rPT2 = -0.665093692548153 +/- 0.000000000000000E+000 E+PT2 = -225.815109472377 +/- 0.000000000000000E+000 E+rPT2 = -225.498152275713 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.989185 GB ] [ VIRT MEM : 11.442467 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.626531 s ] [ CPU TIME: 903.335764 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 = 163.504349571213 Ven = -852.904840845089 Vee = 239.816013158686 Vecp = 0.000000000000000E+000 T = 224.751419532025 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.000046 GB ] [ VIRT MEM : 11.489388 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.035502 s ] [ CPU TIME: 937.863833 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.000050 GB ] [ VIRT MEM : 11.489388 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.051837 s ] [ CPU TIME: 939.932669 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.000050 GB ] [ VIRT MEM : 11.489388 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.112863 s ] [ CPU TIME: 947.678169 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.000050 GB ] [ VIRT MEM : 11.489388 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.542261 s ] [ CPU TIME: 999.163702 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.001751 GB ] [ VIRT MEM : 11.489388 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.546344 s ] [ CPU TIME: 999.685297 s ] <<<<< .. * Energy of state 1 -224.8584541484985 * S^2 of state 1 0.000000000000000 * Saved determinants 5 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.001953 GB ] [ VIRT MEM : 11.489388 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.879769 s ] [ CPU TIME: 1110.910844 s ] <<<<< .. * Number of generators 5 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 5 * Number of unique alpha determinants 5 .. >>>>> [ RES MEM : 1.001953 GB ] [ VIRT MEM : 11.489388 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.880375 s ] [ CPU TIME: 1110.992571 s ] <<<<< .. * Number of selectors 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.8584541484985 * Estimated memory/thread (Gb) 0.7450580596923828E-06 Overlap of perturbed states: 0.414186108794929 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3422081296093418E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.85845415 # PT2 -0.92184491 0.00000000 # rPT2 -0.65185544 0.00000000 # # E+PT2 -225.78029906 0.00000000 # E+rPT2 -225.51030959 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -224.858454148499 Variance = 2.41445424215946 +/- 0.000000000000000E+000 PT norm = 0.643572924224543 +/- 0.000000000000000E+000 PT2 = -0.921844906951455 +/- 0.000000000000000E+000 rPT2 = -0.651855439123912 +/- 0.000000000000000E+000 E+PT2 = -225.780299055450 +/- 0.000000000000000E+000 E+rPT2 = -225.510309587622 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -852.973024455549 Vee = 239.809152086355 Vecp = 0.000000000000000E+000 T = 224.801068649483 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6651 -226.10893915 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.011097 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.917159 s ] [ CPU TIME: 1204.911628 s ] <<<<< .. * Energy of state 1 -224.8732889079502 * S^2 of state 1 0.1437557162496529E-01 * Saved determinants 10 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.011185 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.756376 s ] [ CPU TIME: 1275.746730 s ] <<<<< .. * Number of generators 10 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 7 * Number of unique alpha determinants 8 .. >>>>> [ RES MEM : 1.011185 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.756815 s ] [ CPU TIME: 1275.801606 s ] <<<<< .. * Number of selectors 10 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.8732889079502 * Estimated memory/thread (Gb) 0.1490116119384766E-05 Overlap of perturbed states: 0.376950054165075 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5575730627500373E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.87328891 # PT2 -0.88452073 0.00000000 # rPT2 -0.64237677 0.00000000 # # E+PT2 -225.75780964 0.00000000 # E+rPT2 -225.51566568 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 1.437557162496529E-002 E = -224.873288907950 Variance = 2.38044835422552 +/- 0.000000000000000E+000 PT norm = 0.613962583684931 +/- 0.000000000000000E+000 PT2 = -0.884520733141761 +/- 0.000000000000000E+000 rPT2 = -0.642376773555594 +/- 0.000000000000000E+000 E+PT2 = -225.757809641092 +/- 0.000000000000000E+000 E+rPT2 = -225.515665681506 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.008500503914 Vee = 239.800067689752 Vecp = 0.000000000000000E+000 T = 224.830794335000 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6519 -225.87865246 -0.6651 -226.01768465 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.015053 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.927964 s ] [ CPU TIME: 1391.294505 s ] <<<<< .. * Energy of state 1 -224.8867943962452 * S^2 of state 1 0.1857281322685556E-01 * Saved determinants 20 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.015625 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.060399 s ] [ CPU TIME: 1527.828108 s ] <<<<< .. * Number of generators 20 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 11 * Number of unique alpha determinants 12 .. >>>>> [ RES MEM : 1.015732 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.061189 s ] [ CPU TIME: 1527.904772 s ] <<<<< .. * Number of selectors 20 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.8867943962452 * Estimated memory/thread (Gb) 0.2980232238769531E-05 Overlap of perturbed states: 0.353356965754439 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7532063133569838E-01 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.88679440 # PT2 -0.85461593 0.00000000 # rPT2 -0.63147858 0.00000000 # # E+PT2 -225.74141033 0.00000000 # E+rPT2 -225.51827297 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 1.857281322685556E-002 E = -224.886794396245 Variance = 2.34629307520625 +/- 0.000000000000000E+000 PT norm = 0.594438361610721 +/- 0.000000000000000E+000 PT2 = -0.854615929663996 +/- 0.000000000000000E+000 rPT2 = -0.631478576081059 +/- 0.000000000000000E+000 E+PT2 = -225.741410325909 +/- 0.000000000000000E+000 E+rPT2 = -225.518272972326 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.038165068379 Vee = 239.790124865221 Vecp = 0.000000000000000E+000 T = 224.856896235700 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6424 -225.66934826 -0.6519 -225.76319602 -0.6651 -225.90174606 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.018826 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.577832 s ] [ CPU TIME: 1636.604218 s ] <<<<< .. * Energy of state 1 -224.9020763694807 * S^2 of state 1 0.8884258820889184E-02 * Saved determinants 40 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.018932 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.309187 s ] [ CPU TIME: 1803.609876 s ] <<<<< .. * Number of generators 40 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 21 * Number of unique alpha determinants 20 .. >>>>> [ RES MEM : 1.018932 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.310283 s ] [ CPU TIME: 1803.702939 s ] <<<<< .. * Number of selectors 40 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9020763694807 * Estimated memory/thread (Gb) 0.5960464477539062E-05 Overlap of perturbed states: 0.330939491748871 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9741147349799677E-01 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.90207637 # PT2 -0.82279532 0.00000000 # rPT2 -0.61820641 0.00000000 # # E+PT2 -225.72487169 0.00000000 # E+rPT2 -225.52028278 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 8.884258820889184E-003 E = -224.902076369481 Variance = 2.30596626437622 +/- 0.000000000000000E+000 PT norm = 0.575273406085203 +/- 0.000000000000000E+000 PT2 = -0.822795320353056 +/- 0.000000000000000E+000 rPT2 = -0.618206406417389 +/- 0.000000000000000E+000 E+PT2 = -225.724871689834 +/- 0.000000000000000E+000 E+rPT2 = -225.520282775898 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.057812825532 Vee = 239.771789692257 Vecp = 0.000000000000000E+000 T = 224.879597192582 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6315 -225.61389772 -0.6424 -225.63765459 -0.6519 -225.69691281 -0.6651 -225.80594648 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.023521 GB ] [ VIRT MEM : 11.696777 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33.750691 s ] [ CPU TIME: 1940.549884 s ] <<<<< .. * Energy of state 1 -224.9206693264162 * S^2 of state 1 0.9667712431128394E-02 * Saved determinants 80 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.023586 GB ] [ VIRT MEM : 11.696777 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.255042 s ] [ CPU TIME: 2000.667593 s ] <<<<< .. * Number of generators 80 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 35 * Number of unique alpha determinants 34 .. >>>>> [ RES MEM : 1.023586 GB ] [ VIRT MEM : 11.696777 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.255521 s ] [ CPU TIME: 2000.730724 s ] <<<<< .. * Number of selectors 80 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9206693264162 * Estimated memory/thread (Gb) 0.1192092895507812E-04 Overlap of perturbed states: 0.307300156160248 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1242253241242804 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.92066933 # PT2 -0.78626837 0.00000000 # rPT2 -0.60144441 0.00000000 # # E+PT2 -225.70693770 0.00000000 # E+rPT2 -225.52211374 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 9.667712431128394E-003 E = -224.920669326416 Variance = 2.25484939625107 +/- 0.000000000000000E+000 PT norm = 0.554346602912156 +/- 0.000000000000000E+000 PT2 = -0.786268372323681 +/- 0.000000000000000E+000 rPT2 = -0.601444410924786 +/- 0.000000000000000E+000 E+PT2 = -225.706937698740 +/- 0.000000000000000E+000 E+rPT2 = -225.522113737341 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.071387383837 Vee = 239.747791500602 Vecp = 0.000000000000000E+000 T = 224.898576985606 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6182 -225.58781126 -0.6315 -225.59863535 -0.6424 -225.61526296 -0.6519 -225.65403918 -0.6651 -225.73334174 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.027210 GB ] [ VIRT MEM : 11.874664 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.359086 s ] [ CPU TIME: 2112.351924 s ] <<<<< .. * Energy of state 1 -224.9449242482953 * S^2 of state 1 0.1488374172293700E-01 * Saved determinants 160 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.027267 GB ] [ VIRT MEM : 11.874664 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.711632 s ] [ CPU TIME: 2193.969177 s ] <<<<< .. * Number of generators 160 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 60 * Number of unique alpha determinants 60 .. >>>>> [ RES MEM : 1.027267 GB ] [ VIRT MEM : 11.874664 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.714344 s ] [ CPU TIME: 2194.318204 s ] <<<<< .. * Number of selectors 160 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9449242482953 * Estimated memory/thread (Gb) 0.2384185791015625E-04 Overlap of perturbed states: 0.280385160592994 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1586180898824242 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.94492425 # PT2 -0.74415428 0.00000000 # rPT2 -0.58119564 0.00000000 # # E+PT2 -225.68907852 0.00000000 # E+rPT2 -225.52611989 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 1.488374172293700E-002 E = -224.944924248295 Variance = 2.19443242434038 +/- 0.000000000000000E+000 PT norm = 0.529514079692877 +/- 0.000000000000000E+000 PT2 = -0.744154275887411 +/- 0.000000000000000E+000 rPT2 = -0.581195642366525 +/- 0.000000000000000E+000 E+PT2 = -225.689078524183 +/- 0.000000000000000E+000 E+rPT2 = -225.526119890662 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.082583871138 Vee = 239.714744069997 Vecp = 0.000000000000000E+000 T = 224.918565981633 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6014 -225.64110757 -0.6182 -225.61833705 -0.6315 -225.61444801 -0.6424 -225.62001656 -0.6519 -225.64232410 -0.6651 -225.69522543 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.037518 GB ] [ VIRT MEM : 12.088131 GB ] <<<<< .. .. >>>>> [ WALL TIME: 41.707191 s ] [ CPU TIME: 2313.875978 s ] <<<<< .. * Energy of state 1 -224.9751083730523 * S^2 of state 1 0.2177262082266313E-01 * Saved determinants 320 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.037624 GB ] [ VIRT MEM : 12.088131 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.882772 s ] [ CPU TIME: 2379.823734 s ] <<<<< .. * Number of generators 320 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 105 * Number of unique alpha determinants 105 .. >>>>> [ RES MEM : 1.037624 GB ] [ VIRT MEM : 12.088131 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.883422 s ] [ CPU TIME: 2379.908495 s ] <<<<< .. * Number of selectors 320 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9751083730523 * Estimated memory/thread (Gb) 0.4768371582031250E-04 Overlap of perturbed states: 0.251151559701138 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2011422780076934 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.97510837 # PT2 -0.69443719 0.00000000 # rPT2 -0.55503843 0.00000000 # # E+PT2 -225.66954556 0.00000000 # E+rPT2 -225.53014680 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 2.177262082266313E-002 E = -224.975108373052 Variance = 2.11547546231505 +/- 0.000000000000000E+000 PT norm = 0.501150236656772 +/- 0.000000000000000E+000 PT2 = -0.694437191684253 +/- 0.000000000000000E+000 rPT2 = -0.555038425440746 +/- 0.000000000000000E+000 E+PT2 = -225.669545564737 +/- 0.000000000000000E+000 E+rPT2 = -225.530146798493 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.083076472650 Vee = 239.665218342286 Vecp = 0.000000000000000E+000 T = 224.938400186099 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5812 -225.61559506 -0.6014 -225.62586522 -0.6182 -225.61935589 -0.6315 -225.61700023 -0.6424 -225.61978930 -0.6519 -225.63352319 -0.6651 -225.66876068 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.060459 GB ] [ VIRT MEM : 12.621525 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.031122 s ] [ CPU TIME: 2567.510753 s ] <<<<< .. * Energy of state 1 -225.0127213620173 * S^2 of state 1 0.2762372790207369E-01 * Saved determinants 640 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.060604 GB ] [ VIRT MEM : 12.621525 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.632379 s ] [ CPU TIME: 2637.795937 s ] <<<<< .. * Number of generators 640 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 186 * Number of unique alpha determinants 187 .. >>>>> [ RES MEM : 1.060711 GB ] [ VIRT MEM : 12.621525 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.633182 s ] [ CPU TIME: 2637.901502 s ] <<<<< .. * Number of selectors 640 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.0127213620173 * Estimated memory/thread (Gb) 0.9536743164062500E-04 Overlap of perturbed states: 0.221120322209713 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2535076347795185 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.01272136 # PT2 -0.63776378 0.00000000 # rPT2 -0.52227759 0.00000000 # # E+PT2 -225.65048514 0.00000000 # E+rPT2 -225.53499895 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 2.762372790207369E-002 E = -225.012721362017 Variance = 2.01705856405695 +/- 0.000000000000000E+000 PT norm = 0.470234326915543 +/- 0.000000000000000E+000 PT2 = -0.637763780243582 +/- 0.000000000000000E+000 rPT2 = -0.522277591031732 +/- 0.000000000000000E+000 E+PT2 = -225.650485142261 +/- 0.000000000000000E+000 E+rPT2 = -225.534998953049 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.082749490082 Vee = 239.603065298864 Vecp = 0.000000000000000E+000 T = 224.962613257988 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5550 -225.61235265 -0.5812 -225.61367618 -0.6014 -225.61921961 -0.6182 -225.61720956 -0.6315 -225.61622841 -0.6424 -225.61802763 -0.6519 -225.62685855 =========== =================== * Number of unique alpha determinants 315 * Number of unique beta determinants 317 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 1.065037 GB ] [ VIRT MEM : 12.621532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51.965036 s ] [ CPU TIME: 2751.011200 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 1.065128 GB ] [ VIRT MEM : 12.621532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51.965888 s ] [ CPU TIME: 2751.121517 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.065128 GB ] [ VIRT MEM : 12.621532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51.966578 s ] [ CPU TIME: 2751.211775 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.065128 GB ] [ VIRT MEM : 12.621532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51.967346 s ] [ CPU TIME: 2751.308207 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 1.065128 GB ] [ VIRT MEM : 12.621532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51.968499 s ] [ CPU TIME: 2751.454889 s ] <<<<< .. .. >>>>> [ RES MEM : 1.065308 GB ] [ VIRT MEM : 12.621532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51.968759 s ] [ CPU TIME: 2751.489509 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1280 * Number of threads for diagonalization 128 * Memory(Gb) 0.3600381314754486E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.0127213620 0.027624 0.207E-01 1 -225.0565260377 0.033973 0.260E-03 2 -225.0568929739 0.034571 0.561E-05 3 -225.0569017132 0.034564 0.983E-07 4 -225.0569018755 0.034559 0.159E-08 5 -225.0569018782 0.034557 0.273E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.066479 GB ] [ VIRT MEM : 12.622589 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51.983634 s ] [ CPU TIME: 2753.388157 s ] <<<<< .. .. >>>>> [ RES MEM : 1.066479 GB ] [ VIRT MEM : 12.622589 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51.983941 s ] [ CPU TIME: 2753.427973 s ] <<<<< .. * Energy of state 1 -225.0569018782337 * S^2 of state 1 0.3455749965533716E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.066654 GB ] [ VIRT MEM : 12.622589 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.049900 s ] [ CPU TIME: 2761.314210 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 62 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.066654 GB ] [ VIRT MEM : 12.622589 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.055454 s ] [ CPU TIME: 2762.024113 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.0569018782337 .. >>>>> [ RES MEM : 1.066822 GB ] [ VIRT MEM : 12.622589 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.057406 s ] [ CPU TIME: 2762.274276 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 62 .. >>>>> [ RES MEM : 1.066822 GB ] [ VIRT MEM : 12.622589 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.062537 s ] [ CPU TIME: 2762.928635 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 128 * Memory (Gb) 0.3234658986330032E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 7 -225.630286 0.232E-03 1.898730 0.129E-02 0.188799 0.669E-04 1.0110 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.188851709001952 ------- .. >>>>> [ RES MEM : 1.084442 GB ] [ VIRT MEM : 12.638290 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53.343195 s ] [ CPU TIME: 2922.946172 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 62 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.084442 GB ] [ VIRT MEM : 12.638290 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53.348842 s ] [ CPU TIME: 2923.669420 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3147379589585204 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.05690188 # PT2 -0.57345259 0.00008001 # rPT2 -0.48235838 0.00006730 # # E+PT2 -225.63035446 0.00008001 # E+rPT2 -225.53926026 0.00006730 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 3.455749965533716E-002 E = -225.056901878234 Variance = 1.89826538632055 +/- 5.775621884125534E-004 PT norm = 0.434570718067787 +/- 2.454060122803664E-005 PT2 = -0.573452586362295 +/- 8.001466760269446E-005 rPT2 = -0.482358381638457 +/- 6.730416165180704E-005 E+PT2 = -225.630354464596 +/- 8.001466760269446E-005 E+rPT2 = -225.539260259872 +/- 6.730416165180704E-005 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.076639595977 Vee = 239.529575910573 Vecp = 0.000000000000000E+000 T = 224.985812235958 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5223 -225.59075119 -0.5550 -225.59964356 -0.5812 -225.60404741 -0.6014 -225.60915202 -0.6182 -225.60972829 -0.6315 -225.61016505 -0.6424 -225.61197381 =========== =================== * Number of unique alpha determinants 540 * Number of unique beta determinants 540 .. >>>>> [ RES MEM : 1.087902 GB ] [ VIRT MEM : 12.638290 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.708502 s ] [ CPU TIME: 3000.648637 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2560 * Number of threads for diagonalization 128 * Memory(Gb) 0.6563801318407059E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.0569018782 0.034558 0.228E-01 1 -225.1088463346 0.040845 0.140E-02 2 -225.1094568334 0.039262 0.549E-04 3 -225.1095138955 0.039554 0.597E-06 4 -225.1095150318 0.039549 0.137E-07 5 -225.1095150575 0.039542 0.376E-09 6 -225.1095150582 0.039541 0.927E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.090679 GB ] [ VIRT MEM : 12.640747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.744105 s ] [ CPU TIME: 3005.191361 s ] <<<<< .. .. >>>>> [ RES MEM : 1.090679 GB ] [ VIRT MEM : 12.640747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.744395 s ] [ CPU TIME: 3005.231789 s ] <<<<< .. * Energy of state 1 -225.1095150581637 * S^2 of state 1 0.3954098698249007E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.090973 GB ] [ VIRT MEM : 12.640747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55.949437 s ] [ CPU TIME: 3093.209529 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 78 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.090973 GB ] [ VIRT MEM : 12.640747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55.953700 s ] [ CPU TIME: 3093.753900 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.1095150581637 .. >>>>> [ RES MEM : 1.091034 GB ] [ VIRT MEM : 12.640747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55.956252 s ] [ CPU TIME: 3094.080973 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 78 .. >>>>> [ RES MEM : 1.091034 GB ] [ VIRT MEM : 12.640747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55.959753 s ] [ CPU TIME: 3094.527432 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 128 * Memory (Gb) 0.5690069943666458E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.610125 0.676E-03 1.749398 0.253E-02 0.155427 0.204E-03 1.6782 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.155513673394876 ------- .. >>>>> [ RES MEM : 1.141956 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57.943523 s ] [ CPU TIME: 3343.713770 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 78 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.141956 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57.948312 s ] [ CPU TIME: 3344.333023 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3873755261677098 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.10951506 # PT2 -0.50100115 0.00014400 # rPT2 -0.43357440 0.00012462 # # E+PT2 -225.61051621 0.00014400 # E+rPT2 -225.54308946 0.00012462 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 3.954098698249007E-002 E = -225.109515058164 Variance = 1.75123593656979 +/- 7.931012447649879E-004 PT norm = 0.394352219969504 +/- 4.273738297156372E-005 PT2 = -0.501001150582820 +/- 1.439981884412247E-004 rPT2 = -0.433574402551974 +/- 1.246183336092951E-004 E+PT2 = -225.610516208747 +/- 1.439981884412247E-004 E+rPT2 = -225.543089460716 +/- 1.246183336092951E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.069133881672 Vee = 239.443139288794 Vecp = 0.000000000000000E+000 T = 225.012129963502 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4824 -225.57712202 -0.5223 -225.58261939 -0.5550 -225.58931948 -0.5812 -225.59396175 -0.6014 -225.59858649 -0.6182 -225.60035284 -0.6315 -225.60164420 =========== =================== * Number of unique alpha determinants 963 * Number of unique beta determinants 963 .. >>>>> [ RES MEM : 1.144005 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.530849 s ] [ CPU TIME: 3452.187313 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5120 * Number of threads for diagonalization 128 * Memory(Gb) 0.1236991584300995E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.1095150582 0.039541 0.235E-01 1 -225.1678637644 0.040891 0.160E-02 2 -225.1686421592 0.038926 0.545E-04 3 -225.1687097411 0.039056 0.749E-06 4 -225.1687112838 0.039048 0.192E-07 5 -225.1687113232 0.039040 0.449E-09 6 -225.1687113241 0.039039 0.111E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.149147 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.575541 s ] [ CPU TIME: 3457.902929 s ] <<<<< .. .. >>>>> [ RES MEM : 1.149147 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.575833 s ] [ CPU TIME: 3457.938713 s ] <<<<< .. * Energy of state 1 -225.1687113241112 * S^2 of state 1 0.3903904699851534E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.149189 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 65.963271 s ] [ CPU TIME: 3579.507549 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 93 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.149189 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 65.966562 s ] [ CPU TIME: 3579.928675 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.1687113241112 .. >>>>> [ RES MEM : 1.149685 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 65.969136 s ] [ CPU TIME: 3580.258347 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 93 .. >>>>> [ RES MEM : 1.149685 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 65.970974 s ] [ CPU TIME: 3580.493127 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 * Number of tasks 5120 * Number of fragmented tasks 0 * Number of threads for PT2 128 * Memory (Gb) 0.1060084119439125 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.596713 0.710E-03 1.590018 0.535E-02 0.124484 0.638E-04 3.4025 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.124500473854656 ------- .. >>>>> [ RES MEM : 1.253906 GB ] [ VIRT MEM : 12.807804 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.794852 s ] [ CPU TIME: 4067.024065 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 93 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.253906 GB ] [ VIRT MEM : 12.807804 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.796747 s ] [ CPU TIME: 4067.269590 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4668266101826304 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.16871132 # PT2 -0.42813326 0.00010129 # rPT2 -0.38073196 0.00009008 # # E+PT2 -225.59684459 0.00010129 # E+rPT2 -225.54944328 0.00009008 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 3.903904699851534E-002 E = -225.168711324111 Variance = 1.59112187440824 +/- 6.832391085958350E-004 PT norm = 0.352846246762887 +/- 3.267161640768524E-005 PT2 = -0.428133264766616 +/- 1.012927947195858E-004 rPT2 = -0.380731955851495 +/- 9.007803649238667E-005 E+PT2 = -225.596844588878 +/- 1.012927947195858E-004 E+rPT2 = -225.549443279963 +/- 9.007803649238667E-005 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.057782626133 Vee = 239.347671546706 Vecp = 0.000000000000000E+000 T = 225.037050184103 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4336 -225.59522280 -0.4824 -225.58735967 -0.5223 -225.58707051 -0.5550 -225.58980852 -0.5812 -225.59247287 -0.6014 -225.59552454 -0.6182 -225.59697598 =========== =================== * Number of unique alpha determinants 1734 * Number of unique beta determinants 1734 .. >>>>> [ RES MEM : 1.255051 GB ] [ VIRT MEM : 12.807804 GB ] <<<<< .. .. >>>>> [ WALL TIME: 72.589516 s ] [ CPU TIME: 4174.910624 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10240 * Number of threads for diagonalization 128 * Memory(Gb) 0.2358847483992577E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.1687113241 0.039039 0.230E-01 1 -225.2311191301 0.034702 0.128E-02 2 -225.2319253536 0.033309 0.568E-04 3 -225.2320003002 0.033363 0.919E-06 4 -225.2320021924 0.033330 0.241E-07 5 -225.2320022443 0.033322 0.623E-09 6 -225.2320022457 0.033322 0.189E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.262577 GB ] [ VIRT MEM : 12.817593 GB ] <<<<< .. .. >>>>> [ WALL TIME: 72.650085 s ] [ CPU TIME: 4182.659732 s ] <<<<< .. .. >>>>> [ RES MEM : 1.260216 GB ] [ VIRT MEM : 12.812698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 72.650737 s ] [ CPU TIME: 4182.746980 s ] <<<<< .. * Energy of state 1 -225.2320022456651 * S^2 of state 1 0.3332160415725297E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.260334 GB ] [ VIRT MEM : 12.812698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.960665 s ] [ CPU TIME: 4329.150624 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.260334 GB ] [ VIRT MEM : 12.812698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.965019 s ] [ CPU TIME: 4329.567029 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * PT2 Energy denominator -225.2320022456651 .. >>>>> [ RES MEM : 1.261841 GB ] [ VIRT MEM : 12.812698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.968867 s ] [ CPU TIME: 4330.059471 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 .. >>>>> [ RES MEM : 1.258133 GB ] [ VIRT MEM : 12.808788 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.970492 s ] [ CPU TIME: 4330.269526 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * Number of tasks 10598 * Number of fragmented tasks 358 * Number of threads for PT2 128 * Memory (Gb) 0.2042894691228866 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.588912 0.111E-02 1.421304 0.804E-02 0.096436 0.127E-03 3.1372 23 -225.588486 0.316E-03 1.418952 0.151E-02 0.096380 0.733E-04 4.2093 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 9.635690796396075E-002 ------- .. >>>>> [ RES MEM : 1.519108 GB ] [ VIRT MEM : 13.062233 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80.652341 s ] [ CPU TIME: 4926.508898 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.519108 GB ] [ VIRT MEM : 13.062233 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80.653498 s ] [ CPU TIME: 4926.659922 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5495755482248297 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.23200225 # PT2 -0.35640934 0.00029015 # rPT2 -0.32508515 0.00026465 # # E+PT2 -225.58841159 0.00029015 # E+rPT2 -225.55708739 0.00026465 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 3.332160415725297E-002 E = -225.232002245665 Variance = 1.41880303217083 +/- 1.370979754120338E-003 PT norm = 0.310414091116948 +/- 1.071063956474522E-004 PT2 = -0.356409344572308 +/- 2.901502987798180E-004 rPT2 = -0.325085145159704 +/- 2.646494920332602E-004 E+PT2 = -225.588411590237 +/- 2.901502987798180E-004 E+rPT2 = -225.557087390825 +/- 2.646494920332602E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.069291968699 Vee = 239.261703083672 Vecp = 0.000000000000000E+000 T = 225.071237068149 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3807 -225.60174380 -0.4336 -225.59890507 -0.4824 -225.59361344 -0.5223 -225.59197901 -0.5550 -225.59277053 -0.5812 -225.59404905 -0.6014 -225.59586825 =========== =================== * Number of unique alpha determinants 3087 * Number of unique beta determinants 3087 .. >>>>> [ RES MEM : 1.521122 GB ] [ VIRT MEM : 13.058323 GB ] <<<<< .. .. >>>>> [ WALL TIME: 84.759745 s ] [ CPU TIME: 5068.331941 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20480 * Number of threads for diagonalization 128 * Memory(Gb) 0.4503354430198669E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.2320022457 0.033322 0.212E-01 1 -225.2945275453 0.028703 0.894E-03 2 -225.2953375193 0.027990 0.225E-04 3 -225.2953747691 0.027885 0.650E-06 4 -225.2953760269 0.027866 0.188E-07 5 -225.2953760662 0.027864 0.531E-09 6 -225.2953760674 0.027864 0.158E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.535736 GB ] [ VIRT MEM : 13.084709 GB ] <<<<< .. .. >>>>> [ WALL TIME: 84.896850 s ] [ CPU TIME: 5085.869776 s ] <<<<< .. .. >>>>> [ RES MEM : 1.528481 GB ] [ VIRT MEM : 13.069069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 84.898050 s ] [ CPU TIME: 5086.031536 s ] <<<<< .. * Energy of state 1 -225.2953760673774 * S^2 of state 1 0.2786381756846970E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.528702 GB ] [ VIRT MEM : 13.069069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87.214986 s ] [ CPU TIME: 5201.897369 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.528702 GB ] [ VIRT MEM : 13.069069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87.220828 s ] [ CPU TIME: 5202.642343 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * PT2 Energy denominator -225.2953760673774 .. >>>>> [ RES MEM : 1.530651 GB ] [ VIRT MEM : 13.069069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87.225293 s ] [ CPU TIME: 5203.217734 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 .. >>>>> [ RES MEM : 1.526958 GB ] [ VIRT MEM : 13.065159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87.226883 s ] [ CPU TIME: 5203.420392 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * Number of tasks 21420 * Number of fragmented tasks 470 * Number of threads for PT2 128 * Memory (Gb) 0.4007848486304283 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.584269 0.294E-02 1.241220 0.102E-01 0.072091 0.785E-03 4.4337 23 -225.584519 0.519E-03 1.242742 0.254E-02 0.072104 0.123E-03 5.4416 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 7.209017068787697E-002 ------- .. >>>>> [ RES MEM : 1.872944 GB ] [ VIRT MEM : 13.397675 GB ] <<<<< .. .. >>>>> [ WALL TIME: 93.122582 s ] [ CPU TIME: 5954.645767 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.872944 GB ] [ VIRT MEM : 13.397675 GB ] <<<<< .. .. >>>>> [ WALL TIME: 93.123819 s ] [ CPU TIME: 5954.804266 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6304309712587235 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.29537607 # PT2 -0.28911155 0.00041958 # rPT2 -0.26967093 0.00039136 # # E+PT2 -225.58448762 0.00041958 # E+rPT2 -225.56504700 0.00039136 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 2.786381756846970E-002 E = -225.295376067377 Variance = 1.24279503686227 +/- 2.143329637185015E-003 PT norm = 0.268496127882465 +/- 1.780904241980648E-004 PT2 = -0.289111553206237 +/- 4.195772790491351E-004 rPT2 = -0.269670929844209 +/- 3.913637961813650E-004 E+PT2 = -225.584487620584 +/- 4.195772790491351E-004 E+rPT2 = -225.565046997222 +/- 3.913637961813650E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.055927280196 Vee = 239.161543099546 Vecp = 0.000000000000000E+000 T = 225.094658542060 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3251 -225.60378208 -0.3807 -225.60287616 -0.4336 -225.60100141 -0.4824 -225.59737265 -0.5223 -225.59564522 -0.5550 -225.59562722 -0.5812 -225.59615716 =========== =================== * Number of unique alpha determinants 5466 * Number of unique beta determinants 5466 .. >>>>> [ RES MEM : 1.876488 GB ] [ VIRT MEM : 13.397675 GB ] <<<<< .. .. >>>>> [ WALL TIME: 97.535478 s ] [ CPU TIME: 6065.236126 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 40960 * Number of threads for diagonalization 128 * Memory(Gb) 0.8620728179812431E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.2953760674 0.027864 0.180E-01 1 -225.3540837393 0.021431 0.699E-03 2 -225.3549063266 0.020859 0.159E-04 3 -225.3549380278 0.020800 0.482E-06 4 -225.3549391250 0.020793 0.150E-07 5 -225.3549391603 0.020794 0.494E-09 6 -225.3549391615 0.020794 0.206E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.903069 GB ] [ VIRT MEM : 13.451397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 97.886086 s ] [ CPU TIME: 6110.112004 s ] <<<<< .. .. >>>>> [ RES MEM : 1.888447 GB ] [ VIRT MEM : 13.419163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 97.888453 s ] [ CPU TIME: 6110.417002 s ] <<<<< .. * Energy of state 1 -225.3549391614576 * S^2 of state 1 0.2079382363695229E-01 * Saved determinants 40960 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.868443 GB ] [ VIRT MEM : 13.398556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 105.132658 s ] [ CPU TIME: 6281.333248 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.869305 GB ] [ VIRT MEM : 13.398556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 105.143077 s ] [ CPU TIME: 6282.419914 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * PT2 Energy denominator -225.3549391614576 .. >>>>> [ RES MEM : 1.877220 GB ] [ VIRT MEM : 13.407196 GB ] <<<<< .. .. >>>>> [ WALL TIME: 105.151968 s ] [ CPU TIME: 6283.559720 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 .. >>>>> [ RES MEM : 1.873558 GB ] [ VIRT MEM : 13.403461 GB ] <<<<< .. .. >>>>> [ WALL TIME: 105.153697 s ] [ CPU TIME: 6283.783423 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * Number of tasks 53230 * Number of fragmented tasks 10509 * Number of threads for PT2 128 * Memory (Gb) 0.7937756076455116 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.584851 0.178E-02 1.064125 0.114E-01 0.052919 0.272E-03 5.0841 15 -225.584714 0.700E-03 1.064994 0.427E-02 0.052862 0.134E-03 6.1752 20 -225.584616 0.612E-03 1.064979 0.359E-02 0.052827 0.121E-03 7.4385 25 -225.584540 0.497E-03 1.065731 0.294E-02 0.052769 0.986E-04 8.4836 29 -225.584704 0.427E-03 1.066598 0.249E-02 0.052806 0.876E-04 9.7152 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 5.280626511966043E-002 ------- .. >>>>> [ RES MEM : 2.589802 GB ] [ VIRT MEM : 14.123314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 115.459884 s ] [ CPU TIME: 7595.580752 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.589802 GB ] [ VIRT MEM : 14.123314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 115.461543 s ] [ CPU TIME: 7595.797439 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7042294464066203 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.35493916 # PT2 -0.22974374 0.00041328 # rPT2 -0.21822034 0.00039255 # # E+PT2 -225.58468290 0.00041328 # E+rPT2 -225.57315950 0.00039255 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 2.079382363695229E-002 E = -225.354939161458 Variance = 1.06633367895614 +/- 2.420177146947748E-003 PT norm = 0.229796138173948 +/- 1.840304448739882E-004 PT2 = -0.229743740176088 +/- 4.132798249164103E-004 rPT2 = -0.218220339095319 +/- 3.925506891521371E-004 E+PT2 = -225.584682901634 +/- 4.132798249164103E-004 E+rPT2 = -225.573159500553 +/- 3.925506891521371E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.076082433721 Vee = 239.089979995962 Vecp = 0.000000000000000E+000 T = 225.126813705089 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2697 -225.60756753 -0.3251 -225.60583080 -0.3807 -225.60464108 -0.4336 -225.60305801 -0.4824 -225.60031916 -0.5223 -225.59870975 -0.5550 -225.59832728 =========== =================== * Number of unique alpha determinants 10249 * Number of unique beta determinants 10249 .. >>>>> [ RES MEM : 2.596260 GB ] [ VIRT MEM : 14.123314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 118.189977 s ] [ CPU TIME: 7713.557493 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 81920 * Number of threads for diagonalization 128 * Memory(Gb) 0.1686859801411629 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.3549391615 0.020794 0.139E-01 1 -225.4048349568 0.012728 0.575E-03 2 -225.4056063511 0.012289 0.522E-04 3 -225.4056720630 0.012302 0.146E-05 4 -225.4056754413 0.012300 0.553E-07 5 -225.4056755755 0.012299 0.229E-08 6 -225.4056755812 0.012300 0.973E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.665009 GB ] [ VIRT MEM : 14.230747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.168367 s ] [ CPU TIME: 7838.584983 s ] <<<<< .. .. >>>>> [ RES MEM : 2.635773 GB ] [ VIRT MEM : 14.166286 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.172296 s ] [ CPU TIME: 7839.090813 s ] <<<<< .. * Energy of state 1 -225.4056755811868 * S^2 of state 1 0.1229955777415435E-01 * Saved determinants 81920 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.594414 GB ] [ VIRT MEM : 14.122082 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.650215 s ] [ CPU TIME: 7995.047145 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.594414 GB ] [ VIRT MEM : 14.122082 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.665633 s ] [ CPU TIME: 7996.808964 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * PT2 Energy denominator -225.4056755811868 .. >>>>> [ RES MEM : 2.609791 GB ] [ VIRT MEM : 14.135605 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.686419 s ] [ CPU TIME: 7999.469552 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.609791 GB ] [ VIRT MEM : 14.135605 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.687914 s ] [ CPU TIME: 7999.662716 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * Number of tasks 116962 * Number of fragmented tasks 15460 * Number of threads for PT2 128 * Memory (Gb) 1.579757125675678 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.588443 0.901E-03 0.919502 0.361E-02 0.038575 0.343E-03 6.3838 5 -225.587786 0.877E-03 0.911784 0.598E-02 0.038623 0.210E-03 8.7816 6 -225.587610 0.730E-03 0.910660 0.496E-02 0.038596 0.171E-03 10.7809 7 -225.586961 0.913E-03 0.906078 0.634E-02 0.038517 0.166E-03 11.9875 8 -225.586947 0.889E-03 0.906699 0.578E-02 0.038475 0.159E-03 13.4461 9 -225.586965 0.804E-03 0.907736 0.514E-02 0.038436 0.154E-03 15.0487 11 -225.586752 0.839E-03 0.906944 0.554E-02 0.038382 0.142E-03 16.6943 12 -225.586893 0.821E-03 0.907338 0.511E-02 0.038428 0.149E-03 17.8315 13 -225.587231 0.829E-03 0.910346 0.561E-02 0.038451 0.139E-03 18.8330 14 -225.587332 0.773E-03 0.910403 0.518E-02 0.038491 0.135E-03 20.1286 15 -225.587537 0.759E-03 0.911122 0.473E-02 0.038544 0.146E-03 21.3025 18 -225.587441 0.644E-03 0.910875 0.391E-02 0.038516 0.133E-03 23.4805 19 -225.587451 0.609E-03 0.910781 0.370E-02 0.038518 0.125E-03 24.8475 20 -225.587643 0.688E-03 0.912434 0.411E-02 0.038538 0.137E-03 26.3696 22 -225.587417 0.644E-03 0.911055 0.393E-02 0.038501 0.127E-03 27.4108 24 -225.587337 0.563E-03 0.910433 0.354E-02 0.038487 0.111E-03 29.0868 26 -225.587282 0.520E-03 0.910708 0.327E-02 0.038455 0.105E-03 30.3689 27 -225.587381 0.510E-03 0.911082 0.317E-02 0.038479 0.104E-03 31.7835 28 -225.587417 0.488E-03 0.911203 0.292E-02 0.038488 0.101E-03 33.1465 29 -225.587419 0.471E-03 0.911098 0.282E-02 0.038493 0.974E-04 34.3135 30 -225.587535 0.469E-03 0.912187 0.293E-02 0.038500 0.943E-04 35.4258 32 -225.587342 0.461E-03 0.911554 0.303E-02 0.038447 0.888E-04 37.3450 34 -225.587307 0.436E-03 0.911014 0.289E-02 0.038449 0.808E-04 39.3904 36 -225.587252 0.413E-03 0.910219 0.278E-02 0.038457 0.764E-04 41.0190 39 -225.587303 0.382E-03 0.909827 0.263E-02 0.038490 0.674E-04 42.7165 40 -225.587329 0.373E-03 0.909901 0.257E-02 0.038497 0.661E-04 43.7449 42 -225.587264 0.358E-03 0.909598 0.245E-02 0.038484 0.635E-04 45.7209 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 3.848414556266093E-002 ------- .. >>>>> [ RES MEM : 3.917236 GB ] [ VIRT MEM : 15.432266 GB ] <<<<< .. .. >>>>> [ WALL TIME: 170.467130 s ] [ CPU TIME: 13971.822946 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.917236 GB ] [ VIRT MEM : 15.432266 GB ] <<<<< .. .. >>>>> [ WALL TIME: 170.469306 s ] [ CPU TIME: 13972.103854 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7653459110091247 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.40567558 # PT2 -0.18158835 0.00035780 # rPT2 -0.17485904 0.00034454 # # E+PT2 -225.58726393 0.00035780 # E+rPT2 -225.58053463 0.00034454 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 1.229955777415435E-002 E = -225.405675581187 Variance = 0.909597694208189 +/- 2.452781015821639E-003 PT norm = 0.196173763696018 +/- 1.619126261211176E-004 PT2 = -0.181588345257172 +/- 3.577975919460181E-004 rPT2 = -0.174859044341776 +/- 3.445383287504691E-004 E+PT2 = -225.587263926444 +/- 3.577975919460181E-004 E+rPT2 = -225.580534625529 +/- 3.445383287504691E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.092280195669 Vee = 239.021189988576 Vecp = 0.000000000000000E+000 T = 225.161065054694 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2182 -225.61027560 -0.2697 -225.60896210 -0.3251 -225.60746732 -0.3807 -225.60627370 -0.4336 -225.60487645 -0.4824 -225.60267877 -0.5223 -225.60122764 =========== =================== * Number of unique alpha determinants 19995 * Number of unique beta determinants 19996 .. >>>>> [ RES MEM : 3.912437 GB ] [ VIRT MEM : 15.424366 GB ] <<<<< .. .. >>>>> [ WALL TIME: 172.122950 s ] [ CPU TIME: 14103.238913 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 163840 * Number of threads for diagonalization 128 * Memory(Gb) 0.3345934338867664 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.4056755812 0.012300 0.921E-02 1 -225.4414934832 0.006326 0.278E-03 2 -225.4421056073 0.006131 0.438E-04 3 -225.4421561415 0.006153 0.102E-05 4 -225.4421588579 0.006158 0.467E-07 5 -225.4421589814 0.006158 0.232E-08 6 -225.4421589875 0.006158 0.135E-09 7 -225.4421589879 0.006158 0.813E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.128010 GB ] [ VIRT MEM : 14.715050 GB ] <<<<< .. .. >>>>> [ WALL TIME: 173.975058 s ] [ CPU TIME: 14340.457445 s ] <<<<< .. .. >>>>> [ RES MEM : 2.984055 GB ] [ VIRT MEM : 14.500195 GB ] <<<<< .. .. >>>>> [ WALL TIME: 173.989985 s ] [ CPU TIME: 14342.383857 s ] <<<<< .. * Energy of state 1 -225.4421589878582 * S^2 of state 1 0.6157978208868605E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.960880 GB ] [ VIRT MEM : 14.480644 GB ] <<<<< .. .. >>>>> [ WALL TIME: 179.475134 s ] [ CPU TIME: 14501.047012 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.966305 GB ] [ VIRT MEM : 14.480644 GB ] <<<<< .. .. >>>>> [ WALL TIME: 179.523067 s ] [ CPU TIME: 14505.636272 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * PT2 Energy denominator -225.4421589878582 .. >>>>> [ RES MEM : 2.968269 GB ] [ VIRT MEM : 14.483509 GB ] <<<<< .. .. >>>>> [ WALL TIME: 179.563969 s ] [ CPU TIME: 14510.869265 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.968327 GB ] [ VIRT MEM : 14.483509 GB ] <<<<< .. .. >>>>> [ WALL TIME: 179.566475 s ] [ CPU TIME: 14511.192323 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * Number of tasks 234930 * Number of fragmented tasks 20360 * Number of threads for PT2 128 * Memory (Gb) 3.151720161736011 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.590278 0.279E-02 0.787660 0.162E-01 0.029432 0.594E-03 5.6745 22 -225.590573 0.598E-03 0.790483 0.404E-02 0.029458 0.103E-03 6.7103 27 -225.590431 0.538E-03 0.789409 0.353E-02 0.029436 0.955E-04 7.7253 32 -225.590478 0.492E-03 0.790139 0.333E-02 0.029432 0.839E-04 8.8886 39 -225.590001 0.435E-03 0.787456 0.291E-02 0.029343 0.750E-04 10.2821 43 -225.589846 0.424E-03 0.786854 0.275E-02 0.029304 0.740E-04 11.3518 52 -225.590101 0.378E-03 0.788849 0.253E-02 0.029335 0.633E-04 12.3771 62 -225.590111 0.343E-03 0.788503 0.228E-02 0.029350 0.564E-04 13.4680 74 -225.590276 0.290E-03 0.789757 0.199E-02 0.029371 0.476E-04 15.1149 82 -225.590279 0.257E-03 0.789953 0.181E-02 0.029367 0.422E-04 16.2310 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.936640242143287E-002 ------- .. >>>>> [ RES MEM : 4.493492 GB ] [ VIRT MEM : 16.402401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 196.930069 s ] [ CPU TIME: 16672.301588 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.493492 GB ] [ VIRT MEM : 16.402401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 196.933810 s ] [ CPU TIME: 16672.779136 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8083315979884897 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.44215899 # PT2 -0.14810788 0.00024629 # rPT2 -0.14388256 0.00023927 # # E+PT2 -225.59026686 0.00024629 # E+rPT2 -225.58604155 0.00023927 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 6.157978208868605E-003 E = -225.442158987858 Variance = 0.789801024605847 +/- 1.723807983738663E-003 PT norm = 0.171366281460014 +/- 1.181146447093270E-004 PT2 = -0.148107876758338 +/- 2.462914040695631E-004 rPT2 = -0.143882563497250 +/- 2.392650503165820E-004 E+PT2 = -225.590266864617 +/- 2.462914040695631E-004 E+rPT2 = -225.586041551355 +/- 2.392650503165820E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.095650378809 Vee = 238.966566964992 Vecp = 0.000000000000000E+000 T = 225.182574854746 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1749 -225.61162065 -0.2182 -225.61089192 -0.2697 -225.60982700 -0.3251 -225.60856192 -0.3807 -225.60746772 -0.4336 -225.60623579 -0.4824 -225.60440399 =========== =================== * Number of unique alpha determinants 38495 * Number of unique beta determinants 38497 .. >>>>> [ RES MEM : 3.108124 GB ] [ VIRT MEM : 14.640934 GB ] <<<<< .. .. >>>>> [ WALL TIME: 198.292726 s ] [ CPU TIME: 16840.098160 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 327680 * Number of threads for diagonalization 128 * Memory(Gb) 0.6611961498856544 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.4421589879 0.006158 0.531E-02 1 -225.4635872953 0.003438 0.184E-03 2 -225.4640726631 0.003376 0.172E-04 3 -225.4641093498 0.003411 0.116E-05 4 -225.4641124459 0.003415 0.940E-07 5 -225.4641126890 0.003417 0.882E-08 6 -225.4641127122 0.003418 0.808E-09 7 -225.4641127143 0.003419 0.810E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.397274 GB ] [ VIRT MEM : 15.070633 GB ] <<<<< .. .. >>>>> [ WALL TIME: 202.198910 s ] [ CPU TIME: 17340.561003 s ] <<<<< .. .. >>>>> [ RES MEM : 3.109173 GB ] [ VIRT MEM : 14.640934 GB ] <<<<< .. .. >>>>> [ WALL TIME: 202.226684 s ] [ CPU TIME: 17344.144826 s ] <<<<< .. * Energy of state 1 -225.4641127143292 * S^2 of state 1 0.3418659616220826E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.095749 GB ] [ VIRT MEM : 14.626526 GB ] <<<<< .. .. >>>>> [ WALL TIME: 207.781592 s ] [ CPU TIME: 17496.823955 s ] <<<<< .. * Number of generators 327679 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.096424 GB ] [ VIRT MEM : 14.626526 GB ] <<<<< .. .. >>>>> [ WALL TIME: 207.853984 s ] [ CPU TIME: 17506.088188 s ] <<<<< .. * Number of selectors 327679 * pt2_n_tasks_max 33 * PT2 Energy denominator -225.4641127143292 .. >>>>> [ RES MEM : 3.096313 GB ] [ VIRT MEM : 14.626518 GB ] <<<<< .. .. >>>>> [ WALL TIME: 207.925769 s ] [ CPU TIME: 17515.276586 s ] <<<<< .. * Number of generators 327679 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.097321 GB ] [ VIRT MEM : 14.626518 GB ] <<<<< .. .. >>>>> [ WALL TIME: 207.930963 s ] [ CPU TIME: 17515.940650 s ] <<<<< .. * Number of selectors 327679 * pt2_n_tasks_max 33 * Number of tasks 443967 * Number of fragmented tasks 23584 * Number of threads for PT2 128 * Memory (Gb) 6.295646199323237 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.591001 0.154E-02 0.701634 0.115E-01 0.024092 0.290E-03 6.8289 9 -225.593804 0.103E-02 0.718940 0.637E-02 0.024590 0.191E-03 8.0980 13 -225.593186 0.782E-03 0.717305 0.487E-02 0.024421 0.143E-03 9.6173 15 -225.593064 0.752E-03 0.717317 0.483E-02 0.024379 0.133E-03 11.0059 19 -225.592935 0.604E-03 0.717243 0.376E-02 0.024344 0.113E-03 12.4510 22 -225.592744 0.536E-03 0.716108 0.341E-02 0.024311 0.102E-03 13.4879 24 -225.592780 0.492E-03 0.716190 0.323E-02 0.024319 0.938E-04 14.8989 28 -225.593060 0.447E-03 0.717664 0.292E-02 0.024372 0.868E-04 16.0861 30 -225.592991 0.420E-03 0.716983 0.276E-02 0.024369 0.811E-04 17.3755 34 -225.592847 0.408E-03 0.716647 0.265E-02 0.024327 0.775E-04 19.0936 37 -225.592853 0.387E-03 0.716784 0.251E-02 0.024326 0.712E-04 20.5552 42 -225.592807 0.359E-03 0.716145 0.235E-02 0.024329 0.643E-04 21.5770 45 -225.592738 0.351E-03 0.715805 0.234E-02 0.024317 0.614E-04 23.3570 50 -225.592864 0.347E-03 0.716521 0.230E-02 0.024341 0.606E-04 24.4552 54 -225.592798 0.339E-03 0.715984 0.221E-02 0.024334 0.601E-04 25.4596 60 -225.592869 0.332E-03 0.716119 0.219E-02 0.024354 0.585E-04 26.6389 67 -225.592749 0.304E-03 0.716008 0.204E-02 0.024317 0.531E-04 27.8604 71 -225.592911 0.306E-03 0.717140 0.202E-02 0.024341 0.539E-04 29.4216 80 -225.592929 0.290E-03 0.717562 0.198E-02 0.024333 0.477E-04 30.7971 85 -225.592793 0.293E-03 0.716884 0.195E-02 0.024306 0.494E-04 31.8563 91 -225.592578 0.299E-03 0.715502 0.199E-02 0.024271 0.499E-04 33.8228 104 -225.592694 0.284E-03 0.716315 0.185E-02 0.024286 0.480E-04 34.9289 112 -225.592777 0.271E-03 0.716775 0.175E-02 0.024301 0.465E-04 36.4056 120 -225.592802 0.265E-03 0.716903 0.167E-02 0.024307 0.465E-04 37.6942 125 -225.592848 0.259E-03 0.717195 0.163E-02 0.024314 0.455E-04 38.6986 134 -225.592795 0.242E-03 0.717009 0.152E-02 0.024301 0.426E-04 39.7462 138 -225.592776 0.238E-03 0.716792 0.151E-02 0.024302 0.417E-04 41.2659 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.430509743027433E-002 ------- .. >>>>> [ RES MEM : 3.105350 GB ] [ VIRT MEM : 14.592999 GB ] <<<<< .. .. >>>>> [ WALL TIME: 251.390935 s ] [ CPU TIME: 22943.198406 s ] <<<<< .. * Number of generators 327679 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.105350 GB ] [ VIRT MEM : 14.592999 GB ] <<<<< .. .. >>>>> [ WALL TIME: 251.419490 s ] [ CPU TIME: 22946.854481 s ] <<<<< .. * Number of selectors 327679 * pt2_n_tasks_max 33 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8334788288327706 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.46411271 # PT2 -0.12867268 0.00022239 # rPT2 -0.12561949 0.00021712 # # E+PT2 -225.59278540 0.00022239 # E+rPT2 -225.58973220 0.00021712 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 3.418659616220826E-003 E = -225.464112714329 Variance = 0.716783979849596 +/- 1.417586666185446E-003 PT norm = 0.155900921839078 +/- 1.252687447045389E-004 PT2 = -0.128672684455121 +/- 2.223932988931598E-004 rPT2 = -0.125619490499392 +/- 2.171162668731114E-004 E+PT2 = -225.592785398784 +/- 2.223932988931598E-004 E+rPT2 = -225.589732204829 +/- 2.171162668731114E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.085624531446 Vee = 238.916682674971 Vecp = 0.000000000000000E+000 T = 225.200479570933 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1439 -225.61511775 -0.1749 -225.61296245 -0.2182 -225.61182278 -0.2697 -225.61071227 -0.3251 -225.60951643 -0.3807 -225.60847302 -0.4336 -225.60734255 =========== =================== * Number of unique alpha determinants 66307 * Number of unique beta determinants 66309 .. >>>>> [ RES MEM : 3.137943 GB ] [ VIRT MEM : 14.599579 GB ] <<<<< .. .. >>>>> [ WALL TIME: 256.883027 s ] [ CPU TIME: 23328.792196 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 655360 * Number of threads for diagonalization 128 * Memory(Gb) 1.266163878142834 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.4641127143 0.003419 0.314E-02 1 -225.4769639218 0.003114 0.237E-03 2 -225.4773369540 0.003159 0.192E-04 3 -225.4773855128 0.003231 0.210E-05 4 -225.4773910815 0.003248 0.246E-06 5 -225.4773916882 0.003254 0.268E-07 6 -225.4773917595 0.003258 0.298E-08 7 -225.4773917675 0.003259 0.400E-09 8 -225.4773917684 0.003259 0.502E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.813732 GB ] [ VIRT MEM : 15.543922 GB ] <<<<< .. .. >>>>> [ WALL TIME: 267.677349 s ] [ CPU TIME: 24705.351741 s ] <<<<< .. .. >>>>> [ RES MEM : 3.208324 GB ] [ VIRT MEM : 14.684536 GB ] <<<<< .. .. >>>>> [ WALL TIME: 267.726922 s ] [ CPU TIME: 24711.696663 s ] <<<<< .. * Energy of state 1 -225.4773917684472 * S^2 of state 1 0.3259178311552511E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.207832 GB ] [ VIRT MEM : 14.682526 GB ] <<<<< .. .. >>>>> [ WALL TIME: 275.249833 s ] [ CPU TIME: 24876.181665 s ] <<<<< .. * Number of generators 655356 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.089813 GB ] [ VIRT MEM : 14.551308 GB ] <<<<< .. .. >>>>> [ WALL TIME: 275.408962 s ] [ CPU TIME: 24896.551375 s ] <<<<< .. * Number of selectors 655356 * pt2_n_tasks_max 66 * PT2 Energy denominator -225.4773917684472 .. >>>>> [ RES MEM : 3.175510 GB ] [ VIRT MEM : 14.642120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 275.595881 s ] [ CPU TIME: 24920.478530 s ] <<<<< .. * Number of generators 655356 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.175510 GB ] [ VIRT MEM : 14.642120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 275.604387 s ] [ CPU TIME: 24921.567969 s ] <<<<< .. * Number of selectors 655356 * pt2_n_tasks_max 66 * Number of tasks 879316 * Number of fragmented tasks 25490 * Number of threads for PT2 128 * Memory (Gb) 12.58356455758214 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.594637 0.158E-02 0.672869 0.107E-01 0.021414 0.238E-03 11.7428 5 -225.593899 0.842E-03 0.670892 0.483E-02 0.021188 0.181E-03 14.6541 6 -225.593760 0.693E-03 0.669536 0.415E-02 0.021189 0.146E-03 17.1594 7 -225.593254 0.785E-03 0.666382 0.479E-02 0.021094 0.157E-03 19.0370 8 -225.594306 0.128E-02 0.672541 0.760E-02 0.021276 0.229E-03 22.6700 9 -225.593909 0.119E-02 0.670064 0.714E-02 0.021211 0.211E-03 24.2662 11 -225.594414 0.106E-02 0.674513 0.695E-02 0.021266 0.178E-03 25.8693 12 -225.594363 0.964E-03 0.673450 0.642E-02 0.021282 0.163E-03 27.6447 14 -225.594551 0.928E-03 0.673691 0.588E-02 0.021346 0.162E-03 31.6402 16 -225.594470 0.808E-03 0.672928 0.513E-02 0.021335 0.140E-03 33.0421 18 -225.593763 0.843E-03 0.668330 0.541E-02 0.021226 0.141E-03 35.6400 20 -225.593869 0.795E-03 0.669272 0.503E-02 0.021236 0.135E-03 39.3711 21 -225.593517 0.836E-03 0.667381 0.515E-02 0.021170 0.145E-03 40.4275 23 -225.593329 0.766E-03 0.665904 0.471E-02 0.021145 0.135E-03 42.1842 24 -225.593567 0.772E-03 0.667483 0.478E-02 0.021182 0.135E-03 43.6881 27 -225.593771 0.698E-03 0.668718 0.430E-02 0.021213 0.122E-03 46.2166 28 -225.593551 0.695E-03 0.667482 0.427E-02 0.021172 0.123E-03 48.6338 29 -225.593520 0.671E-03 0.667543 0.412E-02 0.021160 0.120E-03 50.3293 30 -225.593406 0.658E-03 0.666584 0.410E-02 0.021147 0.116E-03 52.5764 32 -225.593810 0.685E-03 0.668401 0.416E-02 0.021235 0.123E-03 54.9319 33 -225.593645 0.684E-03 0.667282 0.418E-02 0.021211 0.121E-03 56.8886 35 -225.593487 0.665E-03 0.666504 0.400E-02 0.021180 0.120E-03 58.9560 36 -225.593477 0.646E-03 0.666466 0.389E-02 0.021177 0.117E-03 60.1982 37 -225.593477 0.627E-03 0.666137 0.381E-02 0.021188 0.113E-03 61.2173 41 -225.593564 0.582E-03 0.666895 0.353E-02 0.021197 0.106E-03 63.6805 42 -225.593469 0.571E-03 0.666460 0.349E-02 0.021175 0.104E-03 66.6493 43 -225.593425 0.560E-03 0.666136 0.342E-02 0.021167 0.102E-03 67.9129 45 -225.593473 0.543E-03 0.666522 0.330E-02 0.021171 0.982E-04 69.3769 47 -225.593546 0.530E-03 0.666931 0.322E-02 0.021183 0.949E-04 71.2424 48 -225.593504 0.520E-03 0.666563 0.317E-02 0.021179 0.929E-04 74.5115 52 -225.593691 0.483E-03 0.667375 0.291E-02 0.021220 0.875E-04 76.3797 53 -225.593680 0.474E-03 0.667520 0.286E-02 0.021213 0.862E-04 79.8986 60 -225.593770 0.442E-03 0.668390 0.269E-02 0.021216 0.786E-04 81.0331 62 -225.593911 0.439E-03 0.669098 0.265E-02 0.021243 0.786E-04 82.3394 63 -225.593887 0.433E-03 0.668910 0.261E-02 0.021241 0.773E-04 84.4244 67 -225.594077 0.408E-03 0.669912 0.249E-02 0.021278 0.726E-04 85.6106 69 -225.594133 0.398E-03 0.670158 0.242E-02 0.021290 0.709E-04 87.5778 73 -225.594119 0.385E-03 0.670058 0.236E-02 0.021288 0.680E-04 88.7577 74 -225.594209 0.391E-03 0.670646 0.244E-02 0.021303 0.677E-04 90.4032 76 -225.594167 0.391E-03 0.670297 0.245E-02 0.021298 0.673E-04 92.3482 78 -225.594107 0.384E-03 0.669887 0.242E-02 0.021289 0.659E-04 94.1370 80 -225.594104 0.374E-03 0.669903 0.236E-02 0.021287 0.643E-04 95.8948 83 -225.594123 0.363E-03 0.670137 0.229E-02 0.021288 0.624E-04 96.9060 84 -225.594104 0.359E-03 0.669935 0.227E-02 0.021287 0.616E-04 100.5061 91 -225.594079 0.338E-03 0.670020 0.212E-02 0.021277 0.580E-04 107.7444 101 -225.594053 0.311E-03 0.669931 0.197E-02 0.021270 0.530E-04 108.7973 105 -225.594122 0.297E-03 0.670059 0.189E-02 0.021290 0.508E-04 110.0215 106 -225.594187 0.302E-03 0.670458 0.191E-02 0.021301 0.515E-04 111.7845 111 -225.594184 0.292E-03 0.670579 0.186E-02 0.021297 0.497E-04 113.2660 113 -225.594171 0.287E-03 0.670467 0.183E-02 0.021297 0.488E-04 114.5650 114 -225.594207 0.286E-03 0.670588 0.181E-02 0.021305 0.491E-04 115.7499 119 -225.594361 0.283E-03 0.671655 0.180E-02 0.021327 0.483E-04 117.0703 120 -225.594361 0.280E-03 0.671702 0.178E-02 0.021326 0.479E-04 119.6289 125 -225.594289 0.274E-03 0.671287 0.174E-02 0.021313 0.471E-04 121.7930 126 -225.594266 0.273E-03 0.671171 0.173E-02 0.021308 0.469E-04 123.3801 127 -225.594239 0.272E-03 0.671015 0.172E-02 0.021303 0.468E-04 125.4944 131 -225.594241 0.272E-03 0.670993 0.171E-02 0.021304 0.469E-04 126.6918 137 -225.594287 0.268E-03 0.671336 0.167E-02 0.021311 0.464E-04 128.2686 140 -225.594252 0.263E-03 0.671083 0.164E-02 0.021307 0.455E-04 132.8459 145 -225.594339 0.255E-03 0.671513 0.160E-02 0.021324 0.441E-04 134.2259 149 -225.594308 0.250E-03 0.671383 0.156E-02 0.021318 0.434E-04 136.4944 152 -225.594334 0.247E-03 0.671591 0.154E-02 0.021321 0.430E-04 138.0991 153 -225.594389 0.252E-03 0.671934 0.157E-02 0.021330 0.437E-04 139.3401 154 -225.594349 0.252E-03 0.671676 0.156E-02 0.021325 0.440E-04 141.4162 159 -225.594313 0.251E-03 0.671336 0.155E-02 0.021322 0.439E-04 144.2592 164 -225.594268 0.246E-03 0.671089 0.152E-02 0.021314 0.430E-04 145.2930 169 -225.594188 0.239E-03 0.670653 0.149E-02 0.021300 0.414E-04 146.6420 170 -225.594215 0.239E-03 0.670785 0.149E-02 0.021305 0.415E-04 148.5450 175 -225.594155 0.235E-03 0.670434 0.147E-02 0.021295 0.407E-04 153.0374 184 -225.594177 0.228E-03 0.670450 0.143E-02 0.021301 0.393E-04 156.1530 185 -225.594199 0.227E-03 0.670547 0.142E-02 0.021306 0.393E-04 157.4588 186 -225.594201 0.226E-03 0.670575 0.141E-02 0.021306 0.391E-04 158.4775 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.130312922151994E-002 ------- .. >>>>> [ RES MEM : 2.554535 GB ] [ VIRT MEM : 14.082840 GB ] <<<<< .. .. >>>>> [ WALL TIME: 438.248813 s ] [ CPU TIME: 45351.776015 s ] <<<<< .. * Number of generators 655356 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.554329 GB ] [ VIRT MEM : 14.081882 GB ] <<<<< .. .. >>>>> [ WALL TIME: 438.264453 s ] [ CPU TIME: 45353.781682 s ] <<<<< .. * Number of selectors 655356 * pt2_n_tasks_max 66 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8487952919822006 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.47739177 # PT2 -0.11680885 0.00020488 # rPT2 -0.11437236 0.00020061 # # E+PT2 -225.59420062 0.00020488 # E+rPT2 -225.59176413 0.00020061 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 3.259178311552511E-003 E = -225.477391768447 Variance = 0.670660404539878 +/- 1.312085898267380E-003 PT norm = 0.145955915335830 +/- 1.190530456582475E-004 PT2 = -0.116808852155956 +/- 2.048818735907628E-004 rPT2 = -0.114372362929107 +/- 2.006082892812954E-004 E+PT2 = -225.594200620603 +/- 2.048818735907628E-004 E+rPT2 = -225.591764131376 +/- 2.006082892812954E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.079885382598 Vee = 238.879665807746 Vecp = 0.000000000000000E+000 T = 225.218478235193 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1256 -225.61242685 -0.1439 -225.61409335 -0.1749 -225.61307172 -0.2182 -225.61213224 -0.2697 -225.61113642 -0.3251 -225.61005319 -0.3807 -225.60908988 =========== =================== * Number of unique alpha determinants 103925 * Number of unique beta determinants 103941 .. >>>>> [ RES MEM : 2.794926 GB ] [ VIRT MEM : 14.437538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 443.706572 s ] [ CPU TIME: 45914.625348 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1310720 * Number of threads for diagonalization 128 * Memory(Gb) 2.381660513579845 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.4773917684 0.003259 0.230E-02 1 -225.4872425928 0.003647 0.244E-03 2 -225.4874973699 0.003730 0.280E-04 3 -225.4875514660 0.003812 0.186E-05 4 -225.4875573638 0.003837 0.281E-06 5 -225.4875580737 0.003845 0.382E-07 6 -225.4875581752 0.003850 0.528E-08 7 -225.4875581901 0.003852 0.903E-09 8 -225.4875581924 0.003853 0.140E-09 9 -225.4875581927 0.003853 0.180E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.364185 GB ] [ VIRT MEM : 16.489971 GB ] <<<<< .. .. >>>>> [ WALL TIME: 470.435373 s ] [ CPU TIME: 49115.092581 s ] <<<<< .. .. >>>>> [ RES MEM : 3.094788 GB ] [ VIRT MEM : 14.771210 GB ] <<<<< .. .. >>>>> [ WALL TIME: 470.530108 s ] [ CPU TIME: 49127.219472 s ] <<<<< .. * Energy of state 1 -225.4875581927147 * S^2 of state 1 0.3853462284416313E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.903881 GB ] [ VIRT MEM : 14.550373 GB ] <<<<< .. .. >>>>> [ WALL TIME: 478.039572 s ] [ CPU TIME: 49287.338478 s ] <<<<< .. * Number of generators 1310714 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.769783 GB ] [ VIRT MEM : 14.393311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 478.451719 s ] [ CPU TIME: 49340.096256 s ] <<<<< .. * Number of selectors 1310714 * pt2_n_tasks_max 132 * PT2 Energy denominator -225.4875581927147 .. >>>>> [ RES MEM : 2.970303 GB ] [ VIRT MEM : 14.609550 GB ] <<<<< .. .. >>>>> [ WALL TIME: 478.822377 s ] [ CPU TIME: 49387.542770 s ] <<<<< .. * Number of generators 1310714 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.979870 GB ] [ VIRT MEM : 14.620296 GB ] <<<<< .. .. >>>>> [ WALL TIME: 478.842788 s ] [ CPU TIME: 49390.153754 s ] <<<<< .. * Number of selectors 1310714 * pt2_n_tasks_max 132 * Number of tasks 1668794 * Number of fragmented tasks 26612 * Number of threads for PT2 128 * Memory (Gb) 25.15940141223371 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.593427 0.199E-02 0.625633 0.160E-01 0.018679 0.338E-03 41.6074 4 -225.594171 0.156E-02 0.625901 0.110E-01 0.018927 0.355E-03 52.2493 5 -225.593298 0.157E-02 0.620219 0.103E-01 0.018794 0.316E-03 63.1139 6 -225.593560 0.129E-02 0.621040 0.832E-02 0.018862 0.264E-03 74.4881 7 -225.594194 0.127E-02 0.623962 0.761E-02 0.019004 0.267E-03 83.5309 8 -225.595494 0.177E-02 0.631768 0.106E-01 0.019233 0.333E-03 94.7927 9 -225.595802 0.159E-02 0.633168 0.958E-02 0.019299 0.299E-03 106.9315 10 -225.595687 0.142E-02 0.633207 0.854E-02 0.019269 0.268E-03 108.7563 11 -225.595552 0.129E-02 0.631417 0.792E-02 0.019277 0.242E-03 112.1228 12 -225.595317 0.120E-02 0.630005 0.735E-02 0.019237 0.224E-03 121.9787 13 -225.594826 0.118E-02 0.627441 0.706E-02 0.019138 0.226E-03 127.2008 14 -225.595042 0.111E-02 0.628872 0.668E-02 0.019171 0.212E-03 137.2517 15 -225.594965 0.104E-02 0.628511 0.622E-02 0.019155 0.198E-03 142.0333 16 -225.595565 0.114E-02 0.632082 0.686E-02 0.019260 0.213E-03 143.7574 17 -225.595666 0.110E-02 0.632216 0.664E-02 0.019291 0.202E-03 146.6112 18 -225.595495 0.105E-02 0.631547 0.629E-02 0.019248 0.196E-03 152.6687 19 -225.595438 0.997E-03 0.631252 0.596E-02 0.019233 0.185E-03 163.4963 20 -225.595324 0.952E-03 0.630770 0.567E-02 0.019211 0.177E-03 172.1520 21 -225.595572 0.925E-03 0.632619 0.563E-02 0.019242 0.167E-03 176.8166 22 -225.595390 0.900E-03 0.631930 0.541E-02 0.019198 0.165E-03 178.8364 23 -225.595224 0.876E-03 0.631109 0.523E-02 0.019164 0.162E-03 183.4167 24 -225.595404 0.849E-03 0.632053 0.514E-02 0.019200 0.153E-03 188.9602 25 -225.595423 0.814E-03 0.632464 0.494E-02 0.019194 0.147E-03 193.0235 26 -225.595474 0.784E-03 0.632980 0.478E-02 0.019193 0.141E-03 194.9969 27 -225.595385 0.759E-03 0.632555 0.461E-02 0.019175 0.137E-03 202.4522 28 -225.595495 0.740E-03 0.632889 0.446E-02 0.019201 0.135E-03 212.9400 29 -225.595610 0.723E-03 0.633674 0.437E-02 0.019220 0.131E-03 219.5845 30 -225.595594 0.706E-03 0.633717 0.430E-02 0.019211 0.127E-03 229.9877 31 -225.595557 0.684E-03 0.633961 0.417E-02 0.019192 0.124E-03 231.7874 32 -225.595527 0.662E-03 0.633905 0.403E-02 0.019182 0.120E-03 238.6722 33 -225.595461 0.652E-03 0.633344 0.399E-02 0.019175 0.117E-03 240.7673 34 -225.595441 0.633E-03 0.633601 0.388E-02 0.019160 0.115E-03 249.6046 35 -225.595510 0.625E-03 0.634019 0.387E-02 0.019172 0.112E-03 255.3140 36 -225.595448 0.610E-03 0.633752 0.377E-02 0.019159 0.109E-03 258.5495 37 -225.595356 0.601E-03 0.633293 0.369E-02 0.019141 0.108E-03 260.4416 38 -225.595145 0.622E-03 0.631983 0.383E-02 0.019105 0.111E-03 263.0481 39 -225.595130 0.606E-03 0.632005 0.373E-02 0.019100 0.108E-03 266.2921 40 -225.595142 0.576E-03 0.632221 0.356E-02 0.019099 0.103E-03 268.1975 41 -225.595071 0.566E-03 0.631863 0.349E-02 0.019084 0.102E-03 275.7016 42 -225.595053 0.553E-03 0.632009 0.340E-02 0.019073 0.998E-04 281.1581 43 -225.595099 0.542E-03 0.632266 0.333E-02 0.019082 0.978E-04 290.5851 45 -225.595033 0.529E-03 0.631685 0.327E-02 0.019075 0.942E-04 295.3698 46 -225.595035 0.517E-03 0.631931 0.321E-02 0.019068 0.924E-04 296.5818 47 -225.595064 0.522E-03 0.632446 0.324E-02 0.019064 0.936E-04 305.8025 48 -225.595011 0.514E-03 0.632235 0.317E-02 0.019052 0.924E-04 308.0930 49 -225.594872 0.522E-03 0.631338 0.324E-02 0.019032 0.928E-04 310.6729 50 -225.594862 0.512E-03 0.631245 0.317E-02 0.019031 0.909E-04 314.9534 51 -225.594857 0.503E-03 0.631333 0.313E-02 0.019026 0.883E-04 319.1265 52 -225.594921 0.497E-03 0.631487 0.307E-02 0.019043 0.883E-04 323.1584 54 -225.594958 0.480E-03 0.631524 0.296E-02 0.019055 0.860E-04 327.3651 55 -225.594930 0.472E-03 0.631372 0.291E-02 0.019051 0.845E-04 331.9703 56 -225.594973 0.466E-03 0.631727 0.288E-02 0.019055 0.831E-04 332.9991 58 -225.594956 0.465E-03 0.631696 0.284E-02 0.019050 0.838E-04 339.1932 60 -225.594941 0.450E-03 0.631605 0.275E-02 0.019047 0.812E-04 343.8344 61 -225.594894 0.446E-03 0.631270 0.272E-02 0.019040 0.801E-04 348.8700 62 -225.594898 0.438E-03 0.631304 0.268E-02 0.019041 0.788E-04 350.1857 63 -225.594859 0.433E-03 0.631256 0.263E-02 0.019030 0.783E-04 356.8269 65 -225.594959 0.429E-03 0.632276 0.271E-02 0.019036 0.760E-04 361.0355 68 -225.594883 0.426E-03 0.631806 0.270E-02 0.019023 0.750E-04 364.8472 69 -225.594885 0.420E-03 0.631651 0.267E-02 0.019028 0.740E-04 368.5912 71 -225.594840 0.415E-03 0.631342 0.262E-02 0.019021 0.731E-04 372.0832 72 -225.594846 0.409E-03 0.631362 0.259E-02 0.019022 0.721E-04 374.3516 73 -225.594877 0.405E-03 0.631629 0.257E-02 0.019026 0.712E-04 376.2283 74 -225.594876 0.407E-03 0.631562 0.256E-02 0.019029 0.717E-04 380.1018 75 -225.594829 0.404E-03 0.631213 0.255E-02 0.019022 0.711E-04 383.2785 76 -225.594819 0.399E-03 0.631184 0.252E-02 0.019020 0.702E-04 385.0387 77 -225.594787 0.395E-03 0.630996 0.249E-02 0.019015 0.694E-04 389.3495 78 -225.594849 0.395E-03 0.631380 0.249E-02 0.019025 0.692E-04 393.3725 80 -225.594925 0.389E-03 0.631918 0.246E-02 0.019036 0.679E-04 397.9873 81 -225.594950 0.385E-03 0.632063 0.244E-02 0.019041 0.673E-04 400.2693 82 -225.594946 0.380E-03 0.632048 0.241E-02 0.019040 0.664E-04 402.3725 83 -225.594904 0.378E-03 0.631743 0.240E-02 0.019034 0.660E-04 405.3152 84 -225.594941 0.377E-03 0.631910 0.239E-02 0.019041 0.651E-04 407.2490 85 -225.594904 0.374E-03 0.631650 0.238E-02 0.019036 0.646E-04 410.1342 86 -225.594921 0.370E-03 0.631833 0.236E-02 0.019036 0.639E-04 412.8091 87 -225.594917 0.366E-03 0.631698 0.233E-02 0.019038 0.631E-04 414.3177 89 -225.594861 0.360E-03 0.631360 0.229E-02 0.019029 0.622E-04 419.6192 90 -225.594781 0.365E-03 0.630825 0.233E-02 0.019017 0.626E-04 421.2804 91 -225.594731 0.364E-03 0.630444 0.234E-02 0.019010 0.623E-04 426.3518 93 -225.594791 0.359E-03 0.630915 0.232E-02 0.019017 0.607E-04 429.4891 94 -225.594788 0.355E-03 0.630781 0.230E-02 0.019019 0.601E-04 430.6145 95 -225.594841 0.355E-03 0.631088 0.230E-02 0.019029 0.602E-04 432.7710 96 -225.594880 0.354E-03 0.631273 0.228E-02 0.019036 0.601E-04 435.0880 97 -225.594867 0.350E-03 0.631160 0.226E-02 0.019035 0.594E-04 437.0954 98 -225.594923 0.351E-03 0.631479 0.226E-02 0.019046 0.597E-04 441.1225 101 -225.594831 0.346E-03 0.630841 0.224E-02 0.019031 0.586E-04 443.3541 102 -225.594780 0.347E-03 0.630547 0.224E-02 0.019023 0.587E-04 446.6371 104 -225.594926 0.343E-03 0.631503 0.222E-02 0.019045 0.578E-04 453.3528 105 -225.595028 0.355E-03 0.632107 0.228E-02 0.019064 0.601E-04 456.0770 107 -225.595006 0.349E-03 0.631979 0.224E-02 0.019060 0.591E-04 459.8430 110 -225.594967 0.343E-03 0.631815 0.219E-02 0.019051 0.584E-04 462.4324 111 -225.594980 0.340E-03 0.632023 0.218E-02 0.019050 0.578E-04 467.5494 113 -225.594989 0.337E-03 0.632058 0.216E-02 0.019053 0.573E-04 470.3310 114 -225.595003 0.334E-03 0.632126 0.214E-02 0.019056 0.569E-04 471.6731 115 -225.595002 0.331E-03 0.632153 0.212E-02 0.019055 0.564E-04 475.0234 117 -225.595009 0.327E-03 0.632313 0.209E-02 0.019053 0.556E-04 478.0408 119 -225.594993 0.323E-03 0.632237 0.207E-02 0.019050 0.548E-04 480.1529 120 -225.594988 0.320E-03 0.632282 0.206E-02 0.019048 0.544E-04 483.8113 122 -225.595087 0.326E-03 0.632983 0.211E-02 0.019062 0.548E-04 485.8251 123 -225.595037 0.327E-03 0.632640 0.212E-02 0.019054 0.548E-04 490.0243 124 -225.595073 0.326E-03 0.632840 0.211E-02 0.019061 0.548E-04 494.1274 125 -225.595147 0.324E-03 0.633298 0.210E-02 0.019073 0.541E-04 496.0264 126 -225.595137 0.321E-03 0.633281 0.208E-02 0.019070 0.537E-04 499.1867 128 -225.595162 0.318E-03 0.633346 0.206E-02 0.019077 0.532E-04 502.5911 129 -225.595157 0.316E-03 0.633304 0.205E-02 0.019076 0.528E-04 504.1061 131 -225.595165 0.312E-03 0.633372 0.202E-02 0.019076 0.521E-04 509.3855 134 -225.595175 0.306E-03 0.633449 0.199E-02 0.019078 0.511E-04 514.2804 136 -225.595272 0.296E-03 0.634246 0.194E-02 0.019088 0.492E-04 516.0433 137 -225.595230 0.297E-03 0.633975 0.194E-02 0.019082 0.493E-04 518.9632 138 -225.595264 0.297E-03 0.634157 0.193E-02 0.019089 0.494E-04 521.5228 139 -225.595302 0.297E-03 0.634392 0.194E-02 0.019095 0.494E-04 522.7410 140 -225.595297 0.295E-03 0.634377 0.192E-02 0.019094 0.491E-04 525.5823 142 -225.595224 0.295E-03 0.633858 0.193E-02 0.019083 0.489E-04 527.9650 143 -225.595213 0.293E-03 0.633818 0.192E-02 0.019081 0.487E-04 532.4649 144 -225.595181 0.293E-03 0.633600 0.192E-02 0.019076 0.486E-04 533.9964 145 -225.595205 0.290E-03 0.633697 0.190E-02 0.019081 0.480E-04 535.1866 146 -225.595202 0.288E-03 0.633718 0.188E-02 0.019080 0.477E-04 536.9121 147 -225.595192 0.286E-03 0.633632 0.187E-02 0.019078 0.474E-04 540.0051 148 -225.595154 0.287E-03 0.633351 0.188E-02 0.019073 0.474E-04 541.3189 149 -225.595109 0.288E-03 0.633064 0.189E-02 0.019066 0.476E-04 544.0109 151 -225.595077 0.288E-03 0.632848 0.188E-02 0.019062 0.475E-04 549.9233 154 -225.595151 0.284E-03 0.633256 0.184E-02 0.019076 0.473E-04 553.5312 155 -225.595150 0.282E-03 0.633279 0.183E-02 0.019075 0.470E-04 555.6083 158 -225.595136 0.278E-03 0.633164 0.180E-02 0.019073 0.462E-04 560.5569 159 -225.595120 0.277E-03 0.633087 0.179E-02 0.019070 0.461E-04 563.3293 161 -225.595068 0.277E-03 0.632800 0.180E-02 0.019060 0.461E-04 564.4032 163 -225.595080 0.274E-03 0.632891 0.178E-02 0.019062 0.456E-04 567.5247 165 -225.595051 0.272E-03 0.632719 0.177E-02 0.019057 0.452E-04 569.3077 167 -225.595101 0.262E-03 0.633175 0.171E-02 0.019061 0.436E-04 571.8664 168 -225.595092 0.261E-03 0.633107 0.170E-02 0.019060 0.434E-04 575.4929 170 -225.595101 0.258E-03 0.633137 0.168E-02 0.019062 0.429E-04 578.8667 171 -225.595117 0.257E-03 0.633229 0.167E-02 0.019065 0.427E-04 581.2400 174 -225.595115 0.253E-03 0.633216 0.165E-02 0.019065 0.421E-04 585.0769 175 -225.595141 0.253E-03 0.633365 0.164E-02 0.019070 0.421E-04 588.2642 176 -225.595156 0.252E-03 0.633493 0.164E-02 0.019071 0.419E-04 589.9130 177 -225.595137 0.251E-03 0.633370 0.163E-02 0.019068 0.417E-04 591.8156 180 -225.595110 0.247E-03 0.633253 0.160E-02 0.019062 0.412E-04 593.5423 181 -225.595113 0.245E-03 0.633269 0.159E-02 0.019063 0.409E-04 597.8481 183 -225.595188 0.248E-03 0.633725 0.161E-02 0.019075 0.415E-04 599.1379 186 -225.595150 0.247E-03 0.633472 0.160E-02 0.019069 0.411E-04 600.2264 187 -225.595122 0.241E-03 0.633307 0.156E-02 0.019065 0.405E-04 602.3425 188 -225.595128 0.240E-03 0.633357 0.155E-02 0.019065 0.403E-04 603.3619 190 -225.595127 0.239E-03 0.633334 0.154E-02 0.019066 0.402E-04 606.1353 191 -225.595121 0.238E-03 0.633307 0.154E-02 0.019065 0.400E-04 607.8947 192 -225.595121 0.237E-03 0.633282 0.153E-02 0.019066 0.398E-04 613.0711 194 -225.595126 0.235E-03 0.633263 0.152E-02 0.019067 0.395E-04 614.3168 197 -225.595145 0.232E-03 0.633403 0.150E-02 0.019070 0.391E-04 618.6211 200 -225.595162 0.229E-03 0.633496 0.148E-02 0.019073 0.387E-04 620.2942 201 -225.595147 0.228E-03 0.633389 0.147E-02 0.019071 0.385E-04 621.3364 203 -225.595180 0.231E-03 0.633596 0.149E-02 0.019076 0.387E-04 625.0748 205 -225.595182 0.229E-03 0.633599 0.148E-02 0.019077 0.385E-04 626.7584 207 -225.595172 0.228E-03 0.633578 0.147E-02 0.019074 0.383E-04 628.6490 208 -225.595178 0.227E-03 0.633649 0.146E-02 0.019075 0.381E-04 630.9831 212 -225.595225 0.229E-03 0.633990 0.148E-02 0.019081 0.385E-04 634.1809 214 -225.595212 0.228E-03 0.633865 0.147E-02 0.019080 0.382E-04 636.2987 216 -225.595195 0.226E-03 0.633736 0.145E-02 0.019078 0.379E-04 639.2474 217 -225.595196 0.225E-03 0.633747 0.145E-02 0.019078 0.377E-04 642.3334 220 -225.595251 0.224E-03 0.634111 0.145E-02 0.019086 0.376E-04 645.9259 223 -225.595314 0.224E-03 0.634498 0.145E-02 0.019097 0.374E-04 648.4978 227 -225.595265 0.223E-03 0.634207 0.144E-02 0.019088 0.372E-04 652.5617 229 -225.595281 0.222E-03 0.634293 0.144E-02 0.019091 0.370E-04 655.8081 230 -225.595272 0.221E-03 0.634220 0.143E-02 0.019090 0.368E-04 657.6602 231 -225.595266 0.220E-03 0.634174 0.143E-02 0.019090 0.367E-04 659.8890 234 -225.595243 0.218E-03 0.634037 0.141E-02 0.019086 0.363E-04 662.5132 236 -225.595220 0.217E-03 0.633895 0.141E-02 0.019082 0.361E-04 664.2864 237 -225.595223 0.217E-03 0.633914 0.140E-02 0.019083 0.360E-04 665.9319 241 -225.595244 0.213E-03 0.633924 0.138E-02 0.019089 0.354E-04 670.6985 242 -225.595261 0.213E-03 0.634008 0.137E-02 0.019093 0.355E-04 673.4140 245 -225.595280 0.214E-03 0.634108 0.138E-02 0.019096 0.358E-04 675.3444 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.909968982804897E-002 ------- .. >>>>> [ RES MEM : 3.901733 GB ] [ VIRT MEM : 15.532356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1160.982974 s ] [ CPU TIME: 135755.769209 s ] <<<<< .. * Number of generators 1310714 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.814243 GB ] [ VIRT MEM : 15.420033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1161.023218 s ] [ CPU TIME: 135760.919638 s ] <<<<< .. * Number of selectors 1310714 * pt2_n_tasks_max 132 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8605085181371452 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.48755819 # PT2 -0.10774347 0.00021216 # rPT2 -0.10572417 0.00020818 # # E+PT2 -225.59530166 0.00021216 # E+rPT2 -225.59328237 0.00020818 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 3.853462284416313E-003 E = -225.487558192715 Variance = 0.634243777286886 +/- 1.362028391269256E-003 PT norm = 0.138201627443561 +/- 1.285898840178226E-004 PT2 = -0.107743471346740 +/- 2.121556594144370E-004 rPT2 = -0.105724172445700 +/- 2.081794956195441E-004 E+PT2 = -225.595301664061 +/- 2.121556594144370E-004 E+rPT2 = -225.593282365160 +/- 2.081794956195441E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.081692883435 Vee = 238.852447973486 Vecp = 0.000000000000000E+000 T = 225.237337146022 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1144 -225.61184278 -0.1256 -225.61216884 -0.1439 -225.61347047 -0.1749 -225.61297421 -0.2182 -225.61223518 -0.2697 -225.61136027 -0.3251 -225.61038171 =========== =================== * Number of unique alpha determinants 160571 * Number of unique beta determinants 160557 .. >>>>> [ RES MEM : 3.117962 GB ] [ VIRT MEM : 14.971153 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1169.445973 s ] [ CPU TIME: 136743.563628 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2621440 * Number of threads for diagonalization 128 * Memory(Gb) 4.514845147728920 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.4875581927 0.003853 0.203E-02 1 -225.4967003859 0.004341 0.195E-03 2 -225.4968986733 0.004405 0.148E-04 3 -225.4969343690 0.004481 0.161E-05 4 -225.4969390528 0.004511 0.257E-06 5 -225.4969397207 0.004517 0.355E-07 6 -225.4969398181 0.004520 0.539E-08 7 -225.4969398330 0.004522 0.879E-09 8 -225.4969398354 0.004522 0.147E-09 9 -225.4969398358 0.004523 0.241E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.801102 GB ] [ VIRT MEM : 18.534679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1226.127012 s ] [ CPU TIME: 143036.241294 s ] <<<<< .. .. >>>>> [ RES MEM : 3.183868 GB ] [ VIRT MEM : 15.011227 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1226.349085 s ] [ CPU TIME: 143054.702932 s ] <<<<< .. * Energy of state 1 -225.4969398358287 * S^2 of state 1 0.4522597811711222E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.169193 GB ] [ VIRT MEM : 15.011227 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1241.500936 s ] [ CPU TIME: 143285.106366 s ] <<<<< .. * Number of generators 2621433 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.053833 GB ] [ VIRT MEM : 14.778442 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1242.333013 s ] [ CPU TIME: 143377.624625 s ] <<<<< .. * Number of selectors 2621433 * pt2_n_tasks_max 263 * PT2 Energy denominator -225.4969398358287 .. >>>>> [ RES MEM : 3.405975 GB ] [ VIRT MEM : 15.157360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1243.201115 s ] [ CPU TIME: 143486.683117 s ] <<<<< .. * Number of generators 2621433 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.405975 GB ] [ VIRT MEM : 15.157360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1243.238115 s ] [ CPU TIME: 143491.419205 s ] <<<<< .. * Number of selectors 2621433 * pt2_n_tasks_max 263 * Number of tasks 3216412 * Number of fragmented tasks 27447 * Number of threads for PT2 128 * Memory (Gb) 32.34714172001928 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.595534 0.342E-03 0.597976 0.262E-02 0.016929 0.964E-04 118.0605 4 -225.596409 0.105E-02 0.599058 0.273E-02 0.017188 0.295E-03 147.1790 5 -225.597143 0.112E-02 0.604169 0.584E-02 0.017285 0.246E-03 179.9505 6 -225.597466 0.963E-03 0.606337 0.523E-02 0.017341 0.207E-03 210.4320 7 -225.596976 0.956E-03 0.602482 0.595E-02 0.017281 0.184E-03 238.3376 8 -225.597593 0.105E-02 0.605668 0.608E-02 0.017397 0.201E-03 269.8843 9 -225.597266 0.965E-03 0.603273 0.571E-02 0.017361 0.181E-03 293.2582 10 -225.597467 0.885E-03 0.603818 0.512E-02 0.017423 0.174E-03 299.8510 11 -225.597300 0.816E-03 0.603318 0.465E-02 0.017382 0.162E-03 314.5233 12 -225.597259 0.744E-03 0.603134 0.424E-02 0.017370 0.148E-03 335.4139 13 -225.597452 0.724E-03 0.604034 0.405E-02 0.017405 0.144E-03 349.8186 14 -225.597109 0.755E-03 0.601590 0.450E-02 0.017355 0.143E-03 372.9200 15 -225.598259 0.135E-02 0.608063 0.771E-02 0.017561 0.246E-03 396.4621 17 -225.597911 0.121E-02 0.605781 0.696E-02 0.017507 0.219E-03 403.6442 18 -225.598217 0.118E-02 0.607239 0.672E-02 0.017571 0.216E-03 422.5167 19 -225.598181 0.112E-02 0.606935 0.636E-02 0.017568 0.204E-03 450.5220 20 -225.597959 0.110E-02 0.605636 0.625E-02 0.017531 0.200E-03 475.4522 21 -225.597806 0.105E-02 0.604095 0.615E-02 0.017522 0.190E-03 479.0037 22 -225.597817 0.100E-02 0.604090 0.586E-02 0.017526 0.181E-03 491.2057 23 -225.597964 0.980E-03 0.604957 0.572E-02 0.017549 0.176E-03 500.7768 24 -225.597785 0.955E-03 0.604225 0.552E-02 0.017510 0.173E-03 512.5549 25 -225.597607 0.933E-03 0.603022 0.543E-02 0.017484 0.168E-03 520.5839 26 -225.597548 0.898E-03 0.602570 0.523E-02 0.017475 0.162E-03 523.4386 27 -225.597654 0.870E-03 0.603289 0.509E-02 0.017490 0.156E-03 544.7520 28 -225.597698 0.840E-03 0.603552 0.491E-02 0.017498 0.151E-03 567.7971 29 -225.597437 0.859E-03 0.602441 0.492E-02 0.017442 0.157E-03 586.9592 30 -225.597130 0.886E-03 0.600627 0.509E-02 0.017389 0.161E-03 605.7209 31 -225.597175 0.857E-03 0.601295 0.497E-02 0.017386 0.155E-03 611.0473 32 -225.597217 0.831E-03 0.601543 0.482E-02 0.017394 0.151E-03 631.6466 33 -225.597213 0.805E-03 0.601362 0.468E-02 0.017398 0.145E-03 640.4394 34 -225.597058 0.796E-03 0.600535 0.462E-02 0.017369 0.144E-03 660.7663 35 -225.597184 0.781E-03 0.601230 0.454E-02 0.017390 0.141E-03 675.4763 36 -225.597226 0.760E-03 0.601679 0.444E-02 0.017392 0.137E-03 680.4534 37 -225.597362 0.752E-03 0.602990 0.451E-02 0.017404 0.134E-03 685.5504 38 -225.597400 0.733E-03 0.603359 0.441E-02 0.017407 0.130E-03 694.2215 39 -225.597296 0.721E-03 0.603072 0.430E-02 0.017380 0.130E-03 701.2772 40 -225.597335 0.706E-03 0.603211 0.418E-02 0.017390 0.127E-03 709.1827 41 -225.597239 0.695E-03 0.602770 0.410E-02 0.017369 0.126E-03 724.8525 42 -225.597204 0.679E-03 0.602722 0.400E-02 0.017358 0.123E-03 741.7057 43 -225.597204 0.668E-03 0.602758 0.393E-02 0.017358 0.121E-03 761.3806 44 -225.597176 0.653E-03 0.602600 0.385E-02 0.017353 0.119E-03 765.4707 45 -225.597042 0.652E-03 0.602051 0.380E-02 0.017323 0.120E-03 774.8717 46 -225.597154 0.648E-03 0.602942 0.382E-02 0.017337 0.118E-03 778.1616 47 -225.597152 0.639E-03 0.602715 0.377E-02 0.017342 0.116E-03 795.8678 48 -225.597003 0.643E-03 0.601737 0.382E-02 0.017319 0.116E-03 801.6785 49 -225.597194 0.658E-03 0.603242 0.403E-02 0.017342 0.116E-03 809.3612 50 -225.597095 0.647E-03 0.602451 0.399E-02 0.017331 0.113E-03 821.4462 51 -225.596996 0.642E-03 0.601915 0.395E-02 0.017313 0.112E-03 826.5166 52 -225.596968 0.630E-03 0.601680 0.388E-02 0.017309 0.110E-03 838.3112 53 -225.596920 0.620E-03 0.601528 0.381E-02 0.017298 0.109E-03 840.6341 54 -225.596888 0.609E-03 0.601346 0.370E-02 0.017291 0.107E-03 853.1522 55 -225.596940 0.600E-03 0.601610 0.365E-02 0.017301 0.106E-03 861.9145 56 -225.596871 0.593E-03 0.601286 0.359E-02 0.017286 0.105E-03 865.9271 58 -225.596914 0.573E-03 0.601788 0.349E-02 0.017289 0.101E-03 875.1591 59 -225.596866 0.565E-03 0.601653 0.343E-02 0.017276 0.100E-03 878.3799 60 -225.596900 0.557E-03 0.601784 0.338E-02 0.017283 0.990E-04 884.1296 61 -225.596879 0.543E-03 0.601858 0.328E-02 0.017274 0.969E-04 887.8378 62 -225.596784 0.543E-03 0.601303 0.328E-02 0.017258 0.968E-04 895.8942 63 -225.596796 0.534E-03 0.601324 0.323E-02 0.017262 0.953E-04 906.6787 65 -225.596811 0.526E-03 0.601357 0.318E-02 0.017265 0.934E-04 912.5666 67 -225.596787 0.520E-03 0.601209 0.314E-02 0.017262 0.924E-04 919.9672 68 -225.596809 0.513E-03 0.601337 0.310E-02 0.017265 0.911E-04 927.1589 69 -225.596801 0.505E-03 0.601152 0.306E-02 0.017268 0.898E-04 936.2306 70 -225.596807 0.493E-03 0.601292 0.299E-02 0.017265 0.875E-04 939.1823 71 -225.596798 0.486E-03 0.601217 0.295E-02 0.017262 0.863E-04 948.4608 72 -225.596858 0.483E-03 0.601726 0.295E-02 0.017270 0.854E-04 952.5289 73 -225.596834 0.477E-03 0.601490 0.292E-02 0.017267 0.843E-04 955.9545 74 -225.596805 0.471E-03 0.601263 0.289E-02 0.017264 0.832E-04 968.9088 75 -225.596814 0.465E-03 0.601273 0.285E-02 0.017267 0.821E-04 972.8446 76 -225.596853 0.461E-03 0.601454 0.282E-02 0.017275 0.814E-04 978.9853 77 -225.596826 0.455E-03 0.601225 0.279E-02 0.017271 0.804E-04 985.8748 78 -225.596803 0.450E-03 0.601019 0.277E-02 0.017269 0.794E-04 993.2847 79 -225.596745 0.448E-03 0.600704 0.275E-02 0.017258 0.791E-04 996.3722 80 -225.596778 0.440E-03 0.601002 0.269E-02 0.017261 0.777E-04 1006.1618 81 -225.596794 0.435E-03 0.601283 0.268E-02 0.017259 0.767E-04 1009.3206 82 -225.596765 0.431E-03 0.601066 0.265E-02 0.017255 0.759E-04 1019.1629 84 -225.596721 0.425E-03 0.600925 0.262E-02 0.017244 0.749E-04 1027.2457 85 -225.596760 0.422E-03 0.601202 0.261E-02 0.017250 0.743E-04 1032.0835 86 -225.596712 0.420E-03 0.600843 0.260E-02 0.017243 0.737E-04 1041.3436 87 -225.596710 0.415E-03 0.600771 0.257E-02 0.017244 0.729E-04 1047.6982 88 -225.596666 0.413E-03 0.600549 0.255E-02 0.017236 0.725E-04 1049.4944 89 -225.596636 0.409E-03 0.600374 0.253E-02 0.017231 0.719E-04 1055.9532 90 -225.596699 0.410E-03 0.600764 0.253E-02 0.017242 0.720E-04 1058.0159 91 -225.596751 0.407E-03 0.601229 0.252E-02 0.017247 0.712E-04 1071.7145 92 -225.596717 0.404E-03 0.600944 0.251E-02 0.017243 0.705E-04 1077.1324 93 -225.596780 0.404E-03 0.601325 0.252E-02 0.017253 0.705E-04 1081.2276 94 -225.596828 0.403E-03 0.601637 0.251E-02 0.017261 0.702E-04 1083.8885 95 -225.596755 0.405E-03 0.601174 0.252E-02 0.017249 0.704E-04 1090.1115 96 -225.596739 0.401E-03 0.601060 0.250E-02 0.017247 0.697E-04 1093.0790 97 -225.596680 0.395E-03 0.600722 0.246E-02 0.017236 0.686E-04 1099.2599 98 -225.596711 0.392E-03 0.600771 0.244E-02 0.017246 0.685E-04 1103.1611 99 -225.596754 0.390E-03 0.601077 0.243E-02 0.017252 0.681E-04 1108.2132 100 -225.596730 0.387E-03 0.600977 0.241E-02 0.017247 0.676E-04 1109.5836 101 -225.596704 0.384E-03 0.600791 0.240E-02 0.017244 0.670E-04 1111.0475 102 -225.596670 0.382E-03 0.600622 0.238E-02 0.017237 0.667E-04 1114.8781 103 -225.596655 0.378E-03 0.600555 0.236E-02 0.017234 0.661E-04 1123.3855 104 -225.596632 0.375E-03 0.600312 0.235E-02 0.017233 0.655E-04 1133.6369 105 -225.596649 0.372E-03 0.600286 0.232E-02 0.017239 0.652E-04 1142.4784 107 -225.596619 0.366E-03 0.600017 0.229E-02 0.017236 0.641E-04 1147.0886 109 -225.596616 0.361E-03 0.600034 0.227E-02 0.017235 0.632E-04 1154.5045 110 -225.596588 0.359E-03 0.599834 0.225E-02 0.017232 0.627E-04 1158.0627 111 -225.596626 0.358E-03 0.600031 0.224E-02 0.017239 0.625E-04 1163.2426 113 -225.596572 0.353E-03 0.599632 0.222E-02 0.017231 0.616E-04 1172.7937 114 -225.596562 0.350E-03 0.599509 0.220E-02 0.017231 0.611E-04 1177.2800 115 -225.596558 0.347E-03 0.599501 0.218E-02 0.017230 0.606E-04 1185.0453 117 -225.596544 0.342E-03 0.599373 0.215E-02 0.017228 0.596E-04 1189.8205 118 -225.596511 0.341E-03 0.599125 0.215E-02 0.017223 0.593E-04 1193.2888 119 -225.596512 0.338E-03 0.599097 0.213E-02 0.017225 0.588E-04 1196.0518 120 -225.596555 0.337E-03 0.599386 0.213E-02 0.017231 0.587E-04 1203.3463 121 -225.596595 0.337E-03 0.599720 0.214E-02 0.017236 0.584E-04 1208.0827 122 -225.596589 0.334E-03 0.599786 0.211E-02 0.017231 0.580E-04 1210.8297 123 -225.596600 0.331E-03 0.599807 0.209E-02 0.017234 0.576E-04 1220.4803 124 -225.596568 0.330E-03 0.599610 0.208E-02 0.017229 0.574E-04 1227.4353 125 -225.596601 0.329E-03 0.599758 0.207E-02 0.017236 0.573E-04 1234.0323 126 -225.596594 0.327E-03 0.599684 0.206E-02 0.017236 0.569E-04 1240.9065 127 -225.596569 0.325E-03 0.599489 0.205E-02 0.017232 0.565E-04 1245.8118 128 -225.596556 0.323E-03 0.599359 0.204E-02 0.017231 0.561E-04 1251.9465 129 -225.596557 0.320E-03 0.599416 0.202E-02 0.017230 0.557E-04 1253.7747 131 -225.596512 0.318E-03 0.599072 0.202E-02 0.017224 0.550E-04 1259.8392 132 -225.596516 0.315E-03 0.599132 0.200E-02 0.017224 0.546E-04 1264.8478 133 -225.596506 0.313E-03 0.599008 0.199E-02 0.017224 0.542E-04 1267.3307 134 -225.596514 0.311E-03 0.599005 0.197E-02 0.017227 0.536E-04 1270.9489 135 -225.596538 0.309E-03 0.599171 0.196E-02 0.017231 0.534E-04 1272.9825 136 -225.596577 0.309E-03 0.599327 0.196E-02 0.017239 0.537E-04 1279.9573 137 -225.596557 0.308E-03 0.599185 0.195E-02 0.017236 0.534E-04 1286.4470 138 -225.596530 0.307E-03 0.599058 0.194E-02 0.017231 0.533E-04 1293.8103 139 -225.596568 0.307E-03 0.599294 0.194E-02 0.017237 0.533E-04 1295.3429 140 -225.596535 0.306E-03 0.599079 0.194E-02 0.017232 0.532E-04 1300.7362 142 -225.596514 0.304E-03 0.598983 0.192E-02 0.017227 0.527E-04 1306.8195 143 -225.596491 0.302E-03 0.598890 0.192E-02 0.017222 0.522E-04 1314.0146 144 -225.596523 0.301E-03 0.599076 0.191E-02 0.017228 0.522E-04 1321.3044 146 -225.596514 0.297E-03 0.599042 0.189E-02 0.017226 0.515E-04 1323.5332 147 -225.596524 0.295E-03 0.599134 0.188E-02 0.017227 0.512E-04 1328.9374 148 -225.596527 0.293E-03 0.599140 0.186E-02 0.017228 0.508E-04 1331.1904 149 -225.596522 0.292E-03 0.599101 0.185E-02 0.017228 0.505E-04 1335.5886 151 -225.596485 0.289E-03 0.598808 0.184E-02 0.017223 0.499E-04 1339.3581 152 -225.596472 0.287E-03 0.598759 0.183E-02 0.017221 0.497E-04 1344.5510 153 -225.596493 0.286E-03 0.598920 0.182E-02 0.017223 0.494E-04 1350.2423 154 -225.596485 0.285E-03 0.598933 0.181E-02 0.017220 0.492E-04 1353.5632 155 -225.596514 0.284E-03 0.599137 0.181E-02 0.017225 0.491E-04 1358.6514 156 -225.596430 0.278E-03 0.598613 0.177E-02 0.017212 0.480E-04 1366.0712 158 -225.596425 0.275E-03 0.598579 0.175E-02 0.017211 0.474E-04 1367.7667 159 -225.596436 0.273E-03 0.598605 0.174E-02 0.017213 0.472E-04 1371.9961 160 -225.596439 0.272E-03 0.598524 0.173E-02 0.017217 0.470E-04 1375.4061 161 -225.596472 0.272E-03 0.598712 0.173E-02 0.017223 0.471E-04 1378.1671 162 -225.596479 0.270E-03 0.598776 0.172E-02 0.017223 0.468E-04 1382.6610 165 -225.596463 0.268E-03 0.598735 0.171E-02 0.017219 0.463E-04 1389.7696 167 -225.596514 0.272E-03 0.599120 0.173E-02 0.017225 0.471E-04 1394.0497 168 -225.596534 0.272E-03 0.599225 0.172E-02 0.017229 0.470E-04 1398.0199 170 -225.596591 0.272E-03 0.599541 0.172E-02 0.017240 0.472E-04 1404.4492 171 -225.596554 0.273E-03 0.599311 0.172E-02 0.017234 0.473E-04 1409.2963 172 -225.596549 0.271E-03 0.599299 0.171E-02 0.017232 0.470E-04 1412.0261 173 -225.596545 0.270E-03 0.599284 0.171E-02 0.017231 0.468E-04 1415.1302 174 -225.596498 0.272E-03 0.598961 0.173E-02 0.017224 0.470E-04 1418.5619 175 -225.596524 0.272E-03 0.599155 0.173E-02 0.017228 0.469E-04 1424.3656 176 -225.596549 0.272E-03 0.599290 0.172E-02 0.017232 0.469E-04 1425.9664 177 -225.596594 0.274E-03 0.599495 0.173E-02 0.017242 0.476E-04 1429.7031 179 -225.596636 0.275E-03 0.599765 0.172E-02 0.017249 0.477E-04 1432.6305 181 -225.596604 0.273E-03 0.599588 0.170E-02 0.017243 0.474E-04 1439.8535 182 -225.596591 0.271E-03 0.599533 0.170E-02 0.017240 0.472E-04 1442.7629 186 -225.596660 0.271E-03 0.599916 0.168E-02 0.017253 0.475E-04 1451.2058 188 -225.596657 0.268E-03 0.599886 0.166E-02 0.017253 0.470E-04 1457.0095 190 -225.596744 0.262E-03 0.600459 0.164E-02 0.017266 0.457E-04 1461.2844 191 -225.596738 0.261E-03 0.600443 0.163E-02 0.017265 0.455E-04 1464.2583 192 -225.596736 0.260E-03 0.600375 0.163E-02 0.017266 0.452E-04 1467.7361 193 -225.596739 0.258E-03 0.600433 0.162E-02 0.017265 0.450E-04 1471.3520 194 -225.596737 0.257E-03 0.600426 0.161E-02 0.017264 0.448E-04 1475.7456 195 -225.596731 0.256E-03 0.600393 0.160E-02 0.017263 0.446E-04 1480.5577 197 -225.596715 0.253E-03 0.600274 0.159E-02 0.017261 0.441E-04 1483.5932 198 -225.596697 0.253E-03 0.600218 0.158E-02 0.017257 0.441E-04 1485.3740 199 -225.596676 0.252E-03 0.600102 0.158E-02 0.017253 0.441E-04 1487.8380 201 -225.596689 0.250E-03 0.600212 0.156E-02 0.017254 0.437E-04 1491.8125 202 -225.596686 0.249E-03 0.600166 0.156E-02 0.017254 0.434E-04 1494.8041 203 -225.596676 0.248E-03 0.600117 0.155E-02 0.017252 0.433E-04 1497.3700 204 -225.596651 0.248E-03 0.599992 0.155E-02 0.017247 0.433E-04 1499.1474 205 -225.596643 0.247E-03 0.599942 0.154E-02 0.017246 0.431E-04 1501.1633 207 -225.596585 0.243E-03 0.599623 0.151E-02 0.017235 0.425E-04 1505.1355 208 -225.596565 0.242E-03 0.599534 0.151E-02 0.017231 0.425E-04 1509.3390 210 -225.596576 0.241E-03 0.599567 0.150E-02 0.017233 0.422E-04 1512.2227 212 -225.596561 0.239E-03 0.599458 0.149E-02 0.017231 0.419E-04 1513.3819 213 -225.596549 0.238E-03 0.599375 0.148E-02 0.017229 0.417E-04 1514.7330 214 -225.596548 0.237E-03 0.599351 0.148E-02 0.017230 0.415E-04 1519.5163 215 -225.596551 0.236E-03 0.599359 0.147E-02 0.017231 0.413E-04 1523.8776 216 -225.596533 0.236E-03 0.599261 0.147E-02 0.017227 0.413E-04 1530.1241 218 -225.596522 0.234E-03 0.599219 0.146E-02 0.017225 0.410E-04 1534.2641 220 -225.596521 0.233E-03 0.599194 0.146E-02 0.017225 0.408E-04 1537.2082 221 -225.596482 0.228E-03 0.599000 0.142E-02 0.017217 0.398E-04 1542.3528 223 -225.596465 0.226E-03 0.598889 0.142E-02 0.017215 0.395E-04 1544.6322 224 -225.596445 0.226E-03 0.598757 0.142E-02 0.017212 0.395E-04 1547.6759 225 -225.596453 0.226E-03 0.598820 0.141E-02 0.017212 0.393E-04 1549.4242 226 -225.596478 0.226E-03 0.598967 0.141E-02 0.017217 0.394E-04 1551.4610 227 -225.596482 0.225E-03 0.599013 0.141E-02 0.017217 0.392E-04 1554.0917 228 -225.596498 0.225E-03 0.599130 0.141E-02 0.017219 0.391E-04 1558.5639 229 -225.596513 0.224E-03 0.599218 0.140E-02 0.017222 0.390E-04 1562.0677 230 -225.596521 0.223E-03 0.599284 0.140E-02 0.017222 0.389E-04 1565.2678 231 -225.596507 0.223E-03 0.599199 0.139E-02 0.017220 0.388E-04 1568.4898 232 -225.596513 0.222E-03 0.599204 0.139E-02 0.017221 0.387E-04 1571.6302 235 -225.596493 0.216E-03 0.599131 0.135E-02 0.017217 0.378E-04 1575.5961 236 -225.596475 0.216E-03 0.599044 0.134E-02 0.017213 0.378E-04 1580.5532 239 -225.596448 0.216E-03 0.598889 0.134E-02 0.017209 0.378E-04 1585.4540 242 -225.596432 0.214E-03 0.598844 0.133E-02 0.017205 0.376E-04 1589.1605 244 -225.596427 0.213E-03 0.598857 0.133E-02 0.017203 0.373E-04 1594.4396 245 -225.596406 0.213E-03 0.598728 0.133E-02 0.017199 0.373E-04 1597.6766 247 -225.596408 0.212E-03 0.598756 0.132E-02 0.017199 0.371E-04 1600.9424 248 -225.596386 0.212E-03 0.598597 0.132E-02 0.017196 0.371E-04 1603.2720 250 -225.596406 0.210E-03 0.598690 0.131E-02 0.017200 0.367E-04 1606.1547 251 -225.596424 0.210E-03 0.598783 0.131E-02 0.017203 0.367E-04 1609.1924 252 -225.596416 0.210E-03 0.598716 0.131E-02 0.017203 0.366E-04 1612.0706 253 -225.596400 0.210E-03 0.598627 0.131E-02 0.017200 0.365E-04 1615.6752 254 -225.596425 0.210E-03 0.598765 0.131E-02 0.017204 0.367E-04 1616.7966 255 -225.596401 0.211E-03 0.598613 0.131E-02 0.017200 0.368E-04 1620.1646 256 -225.596427 0.211E-03 0.598779 0.132E-02 0.017204 0.369E-04 1623.7619 257 -225.596429 0.211E-03 0.598799 0.131E-02 0.017204 0.367E-04 1626.6052 258 -225.596418 0.210E-03 0.598736 0.131E-02 0.017202 0.366E-04 1630.0237 260 -225.596421 0.209E-03 0.598752 0.130E-02 0.017203 0.364E-04 1636.0748 261 -225.596434 0.209E-03 0.598859 0.130E-02 0.017204 0.363E-04 1638.3510 263 -225.596466 0.208E-03 0.599055 0.130E-02 0.017210 0.363E-04 1640.5088 264 -225.596472 0.208E-03 0.599131 0.130E-02 0.017210 0.361E-04 1644.2415 266 -225.596451 0.207E-03 0.599022 0.129E-02 0.017206 0.360E-04 1649.9780 267 -225.596448 0.205E-03 0.598962 0.128E-02 0.017206 0.355E-04 1653.3160 268 -225.596457 0.204E-03 0.598979 0.128E-02 0.017209 0.355E-04 1655.5993 270 -225.596432 0.203E-03 0.598883 0.127E-02 0.017203 0.355E-04 1658.3383 271 -225.596418 0.203E-03 0.598790 0.127E-02 0.017201 0.354E-04 1662.2002 272 -225.596412 0.202E-03 0.598735 0.126E-02 0.017201 0.353E-04 1667.3874 275 -225.596409 0.201E-03 0.598729 0.126E-02 0.017200 0.351E-04 1670.2208 276 -225.596401 0.201E-03 0.598686 0.125E-02 0.017198 0.350E-04 1673.2696 277 -225.596417 0.200E-03 0.598809 0.125E-02 0.017200 0.349E-04 1675.9287 278 -225.596426 0.200E-03 0.598860 0.125E-02 0.017202 0.348E-04 1678.1471 280 -225.596392 0.200E-03 0.598620 0.125E-02 0.017197 0.348E-04 1681.8908 281 -225.596400 0.200E-03 0.598695 0.125E-02 0.017198 0.347E-04 1684.6966 282 -225.596396 0.199E-03 0.598693 0.125E-02 0.017197 0.346E-04 1685.9395 283 -225.596395 0.198E-03 0.598692 0.124E-02 0.017197 0.345E-04 1688.3229 284 -225.596390 0.198E-03 0.598641 0.124E-02 0.017196 0.343E-04 1693.7098 288 -225.596396 0.195E-03 0.598727 0.123E-02 0.017196 0.339E-04 1694.7677 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.719958609528754E-002 ------- .. >>>>> [ RES MEM : 7.099556 GB ] [ VIRT MEM : 18.849873 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2950.200828 s ] [ CPU TIME: 359812.261630 s ] <<<<< .. * Number of generators 2621433 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 7.099556 GB ] [ VIRT MEM : 18.849873 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2950.249827 s ] [ CPU TIME: 359818.535004 s ] <<<<< .. * Number of selectors 2621433 * pt2_n_tasks_max 263 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8712167102172601 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.49693984 # PT2 -0.09947728 0.00019565 # rPT2 -0.09779524 0.00019234 # # E+PT2 -225.59641712 0.00019565 # E+rPT2 -225.59473508 0.00019234 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 4.522597811711222E-003 E = -225.496939835829 Variance = 0.598868648198949 +/- 1.229452297615799E-003 PT norm = 0.131147192479624 +/- 1.294206545163963E-004 PT2 = -9.947728212470600E-002 +/- 1.956512557132143E-004 rPT2 = -9.779524439895645E-002 +/- 1.923430351208248E-004 E+PT2 = -225.596417117953 +/- 1.956512557132143E-004 E+rPT2 = -225.594735080228 +/- 1.923430351208248E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.086631538091 Vee = 238.828791990494 Vecp = 0.000000000000000E+000 T = 225.256550140556 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1057 -225.61265284 -0.1144 -225.61224551 -0.1256 -225.61226961 -0.1439 -225.61317987 -0.1749 -225.61290912 -0.2182 -225.61230562 -0.2697 -225.61152511 =========== =================== * Number of unique alpha determinants 250950 * Number of unique beta determinants 250902 .. >>>>> [ RES MEM : 4.334957 GB ] [ VIRT MEM : 16.609112 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2971.660275 s ] [ CPU TIME: 362131.326778 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5242880 * Number of threads for diagonalization 128 * Memory(Gb) 8.661113556474447 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.4969398358 0.004523 0.196E-02 1 -225.5061643735 0.004973 0.168E-03 2 -225.5063395124 0.005004 0.123E-04 3 -225.5063693303 0.005055 0.139E-05 4 -225.5063731927 0.005078 0.231E-06 5 -225.5063738063 0.005079 0.340E-07 6 -225.5063738999 0.005077 0.586E-08 7 -225.5063739158 0.005076 0.991E-09 8 -225.5063739186 0.005076 0.181E-09 9 -225.5063739192 0.005075 0.346E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 9.781105 GB ] [ VIRT MEM : 23.881584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3112.792945 s ] [ CPU TIME: 377355.488645 s ] <<<<< .. .. >>>>> [ RES MEM : 4.546684 GB ] [ VIRT MEM : 16.834694 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3113.246839 s ] [ CPU TIME: 377370.447857 s ] <<<<< .. * Energy of state 1 -225.5063739191727 * S^2 of state 1 0.5075188513432212E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.101879 GB ] [ VIRT MEM : 16.362740 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3139.898939 s ] [ CPU TIME: 377699.023630 s ] <<<<< .. * Number of generators 5242867 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.059097 GB ] [ VIRT MEM : 16.111248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3141.406015 s ] [ CPU TIME: 377831.544954 s ] <<<<< .. * Number of selectors 5242867 * pt2_n_tasks_max 525 * PT2 Energy denominator -225.5063739191727 .. >>>>> [ RES MEM : 4.809612 GB ] [ VIRT MEM : 16.918697 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3143.271639 s ] [ CPU TIME: 378059.209408 s ] <<<<< .. * Number of generators 5242867 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.848568 GB ] [ VIRT MEM : 16.961670 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3143.345855 s ] [ CPU TIME: 378061.921631 s ] <<<<< .. * Number of selectors 5242867 * pt2_n_tasks_max 525 * Number of tasks 6192712 * Number of fragmented tasks 27985 * Number of threads for PT2 128 * Memory (Gb) 32.65035657245666 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.600687 0.228E-02 0.581743 0.194E-01 0.015861 0.280E-03 284.6035 4 -225.599194 0.221E-02 0.572794 0.160E-01 0.015608 0.333E-03 357.9114 5 -225.598198 0.196E-02 0.567164 0.134E-01 0.015437 0.306E-03 424.2619 6 -225.597934 0.160E-02 0.565603 0.109E-01 0.015395 0.250E-03 494.5391 7 -225.598604 0.151E-02 0.570082 0.103E-01 0.015497 0.235E-03 562.7527 8 -225.598588 0.131E-02 0.569302 0.898E-02 0.015508 0.204E-03 624.0882 9 -225.598800 0.117E-02 0.571297 0.814E-02 0.015530 0.180E-03 694.3662 10 -225.597753 0.150E-02 0.564148 0.103E-01 0.015378 0.223E-03 700.3585 11 -225.597424 0.139E-02 0.561588 0.968E-02 0.015336 0.206E-03 725.9105 12 -225.597410 0.127E-02 0.562508 0.887E-02 0.015306 0.190E-03 782.7460 13 -225.598909 0.195E-02 0.572105 0.128E-01 0.015547 0.309E-03 813.7213 14 -225.598348 0.189E-02 0.568451 0.124E-01 0.015458 0.300E-03 869.1326 15 -225.598254 0.175E-02 0.567107 0.116E-01 0.015465 0.276E-03 918.2928 16 -225.598445 0.164E-02 0.569088 0.110E-01 0.015479 0.258E-03 924.4583 17 -225.598731 0.157E-02 0.571455 0.106E-01 0.015511 0.244E-03 944.9470 18 -225.598438 0.151E-02 0.569595 0.102E-01 0.015464 0.235E-03 995.5428 19 -225.598568 0.143E-02 0.569916 0.963E-02 0.015501 0.223E-03 1044.3052 20 -225.598509 0.135E-02 0.569435 0.914E-02 0.015494 0.212E-03 1103.5238 21 -225.598370 0.130E-02 0.568719 0.872E-02 0.015467 0.203E-03 1117.8147 22 -225.598572 0.124E-02 0.570101 0.834E-02 0.015496 0.196E-03 1150.4537 23 -225.598322 0.121E-02 0.568501 0.813E-02 0.015456 0.191E-03 1169.1626 24 -225.598249 0.116E-02 0.567624 0.783E-02 0.015453 0.183E-03 1203.3148 25 -225.598621 0.118E-02 0.569458 0.773E-02 0.015526 0.190E-03 1219.4662 26 -225.598649 0.113E-02 0.569646 0.743E-02 0.015530 0.183E-03 1232.2232 27 -225.598553 0.109E-02 0.568690 0.721E-02 0.015525 0.176E-03 1286.9187 28 -225.598522 0.105E-02 0.568513 0.692E-02 0.015519 0.170E-03 1346.7197 29 -225.598402 0.102E-02 0.567927 0.670E-02 0.015494 0.165E-03 1388.7958 30 -225.598418 0.985E-03 0.568182 0.647E-02 0.015493 0.160E-03 1442.8934 31 -225.598314 0.958E-03 0.567457 0.630E-02 0.015478 0.155E-03 1455.2071 32 -225.598338 0.923E-03 0.567425 0.608E-02 0.015484 0.150E-03 1500.3782 33 -225.598460 0.903E-03 0.568134 0.593E-02 0.015505 0.146E-03 1515.6953 34 -225.598317 0.890E-03 0.567214 0.585E-02 0.015481 0.145E-03 1572.1877 35 -225.598164 0.878E-03 0.566366 0.574E-02 0.015453 0.143E-03 1585.5661 36 -225.598296 0.863E-03 0.567380 0.567E-02 0.015472 0.140E-03 1616.0937 37 -225.598540 0.867E-03 0.569078 0.573E-02 0.015507 0.139E-03 1631.3007 38 -225.598670 0.853E-03 0.569597 0.560E-02 0.015536 0.139E-03 1648.7028 39 -225.598645 0.831E-03 0.569362 0.546E-02 0.015535 0.135E-03 1664.7792 40 -225.598623 0.811E-03 0.569152 0.533E-02 0.015532 0.132E-03 1688.0760 41 -225.598570 0.789E-03 0.568720 0.520E-02 0.015524 0.128E-03 1732.9737 42 -225.598492 0.774E-03 0.568344 0.509E-02 0.015507 0.126E-03 1774.9632 43 -225.598484 0.752E-03 0.568218 0.494E-02 0.015508 0.123E-03 1820.3840 44 -225.598724 0.773E-03 0.569839 0.509E-02 0.015544 0.125E-03 1824.6576 45 -225.598758 0.756E-03 0.569604 0.498E-02 0.015562 0.124E-03 1851.7537 46 -225.598626 0.751E-03 0.568762 0.494E-02 0.015541 0.123E-03 1857.2572 47 -225.598530 0.737E-03 0.568252 0.484E-02 0.015524 0.121E-03 1899.6759 48 -225.598729 0.748E-03 0.569419 0.488E-02 0.015557 0.123E-03 1916.9591 49 -225.598463 0.780E-03 0.567652 0.510E-02 0.015516 0.127E-03 1938.9502 50 -225.598513 0.766E-03 0.567818 0.500E-02 0.015528 0.125E-03 1968.5709 51 -225.598488 0.748E-03 0.567813 0.489E-02 0.015520 0.122E-03 1986.7973 52 -225.598477 0.733E-03 0.567821 0.479E-02 0.015517 0.120E-03 2008.1932 53 -225.598381 0.726E-03 0.567081 0.476E-02 0.015505 0.118E-03 2016.1880 54 -225.598251 0.724E-03 0.566232 0.474E-02 0.015484 0.118E-03 2036.3229 55 -225.598247 0.710E-03 0.566079 0.466E-02 0.015486 0.115E-03 2056.6408 56 -225.598224 0.698E-03 0.565795 0.458E-02 0.015486 0.113E-03 2062.4883 58 -225.598264 0.677E-03 0.565869 0.442E-02 0.015497 0.111E-03 2087.8225 59 -225.598160 0.673E-03 0.565086 0.441E-02 0.015483 0.110E-03 2094.5271 60 -225.598129 0.663E-03 0.564897 0.434E-02 0.015478 0.108E-03 2113.1921 61 -225.598144 0.652E-03 0.565242 0.428E-02 0.015473 0.106E-03 2126.8638 62 -225.598210 0.645E-03 0.565613 0.423E-02 0.015485 0.105E-03 2140.3574 63 -225.598147 0.638E-03 0.565070 0.420E-02 0.015479 0.104E-03 2167.8370 64 -225.598140 0.628E-03 0.565021 0.413E-02 0.015478 0.102E-03 2187.0209 66 -225.598075 0.613E-03 0.564640 0.404E-02 0.015466 0.995E-04 2190.5021 67 -225.598129 0.606E-03 0.565060 0.400E-02 0.015473 0.982E-04 2199.8894 68 -225.598071 0.600E-03 0.564646 0.396E-02 0.015464 0.971E-04 2213.0085 69 -225.597911 0.612E-03 0.563593 0.404E-02 0.015439 0.990E-04 2243.2171 70 -225.597862 0.605E-03 0.563234 0.400E-02 0.015431 0.978E-04 2245.2046 71 -225.597824 0.598E-03 0.562970 0.395E-02 0.015426 0.966E-04 2271.1398 72 -225.597748 0.599E-03 0.562485 0.393E-02 0.015414 0.975E-04 2275.7622 73 -225.597735 0.591E-03 0.562374 0.388E-02 0.015412 0.961E-04 2287.3115 74 -225.597632 0.592E-03 0.561795 0.387E-02 0.015394 0.965E-04 2316.5647 75 -225.597676 0.586E-03 0.562093 0.383E-02 0.015400 0.954E-04 2324.9638 76 -225.597737 0.581E-03 0.562504 0.380E-02 0.015410 0.946E-04 2339.1948 77 -225.597776 0.575E-03 0.562719 0.376E-02 0.015417 0.936E-04 2365.7232 78 -225.597815 0.569E-03 0.563041 0.372E-02 0.015421 0.926E-04 2377.2542 79 -225.597881 0.565E-03 0.563531 0.371E-02 0.015430 0.918E-04 2384.2402 80 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0.256E-03 0.561073 0.166E-02 0.015368 0.416E-04 4124.6308 299 -225.597478 0.255E-03 0.560963 0.166E-02 0.015367 0.415E-04 4133.0664 300 -225.597480 0.254E-03 0.560961 0.166E-02 0.015368 0.414E-04 4139.4636 302 -225.597483 0.255E-03 0.560993 0.166E-02 0.015368 0.415E-04 4149.1401 303 -225.597479 0.254E-03 0.560955 0.165E-02 0.015367 0.413E-04 4151.5459 305 -225.597520 0.255E-03 0.561205 0.166E-02 0.015374 0.416E-04 4158.6382 306 -225.597512 0.254E-03 0.561132 0.165E-02 0.015374 0.414E-04 4170.3982 307 -225.597492 0.254E-03 0.561017 0.165E-02 0.015370 0.415E-04 4178.5587 308 -225.597507 0.254E-03 0.561116 0.165E-02 0.015372 0.414E-04 4184.8701 310 -225.597484 0.253E-03 0.560960 0.164E-02 0.015369 0.413E-04 4193.4053 311 -225.597486 0.253E-03 0.560960 0.164E-02 0.015369 0.411E-04 4204.3100 312 -225.597491 0.252E-03 0.561001 0.163E-02 0.015370 0.410E-04 4209.3068 313 -225.597486 0.251E-03 0.560969 0.163E-02 0.015369 0.409E-04 4210.4003 314 -225.597501 0.251E-03 0.561073 0.163E-02 0.015371 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0.240E-03 0.561284 0.156E-02 0.015375 0.390E-04 4317.0291 339 -225.597548 0.239E-03 0.561340 0.155E-02 0.015380 0.388E-04 4330.1419 342 -225.597559 0.237E-03 0.561417 0.154E-02 0.015382 0.385E-04 4348.6439 345 -225.597554 0.235E-03 0.561382 0.153E-02 0.015381 0.383E-04 4357.5669 346 -225.597562 0.234E-03 0.561421 0.152E-02 0.015382 0.382E-04 4366.2301 347 -225.597563 0.234E-03 0.561434 0.152E-02 0.015383 0.381E-04 4369.4360 348 -225.597571 0.233E-03 0.561470 0.151E-02 0.015384 0.380E-04 4370.6965 349 -225.597572 0.232E-03 0.561466 0.151E-02 0.015385 0.379E-04 4375.6155 350 -225.597562 0.232E-03 0.561411 0.151E-02 0.015383 0.378E-04 4384.8426 351 -225.597555 0.231E-03 0.561374 0.150E-02 0.015382 0.377E-04 4390.9226 352 -225.597546 0.231E-03 0.561330 0.150E-02 0.015380 0.377E-04 4397.2403 354 -225.597566 0.230E-03 0.561466 0.149E-02 0.015383 0.375E-04 4402.1282 356 -225.597555 0.229E-03 0.561416 0.149E-02 0.015381 0.374E-04 4407.7870 357 -225.597533 0.230E-03 0.561270 0.149E-02 0.015377 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0.224E-03 0.561189 0.145E-02 0.015375 0.367E-04 4501.2314 374 -225.597534 0.224E-03 0.561306 0.145E-02 0.015377 0.366E-04 4505.2548 375 -225.597568 0.226E-03 0.561509 0.146E-02 0.015383 0.370E-04 4509.2951 376 -225.597563 0.225E-03 0.561479 0.146E-02 0.015382 0.369E-04 4513.5357 377 -225.597543 0.226E-03 0.561338 0.146E-02 0.015379 0.369E-04 4517.6265 378 -225.597541 0.225E-03 0.561335 0.146E-02 0.015378 0.368E-04 4525.7644 379 -225.597536 0.225E-03 0.561295 0.145E-02 0.015378 0.367E-04 4532.6872 380 -225.597527 0.224E-03 0.561213 0.145E-02 0.015377 0.366E-04 4536.5852 381 -225.597517 0.224E-03 0.561173 0.145E-02 0.015375 0.366E-04 4542.3528 382 -225.597531 0.224E-03 0.561248 0.145E-02 0.015377 0.366E-04 4549.2432 383 -225.597530 0.223E-03 0.561245 0.144E-02 0.015377 0.365E-04 4554.5787 384 -225.597558 0.221E-03 0.561387 0.143E-02 0.015383 0.362E-04 4560.3568 385 -225.597560 0.221E-03 0.561393 0.143E-02 0.015383 0.361E-04 4566.4654 386 -225.597562 0.220E-03 0.561405 0.142E-02 0.015383 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0.213E-03 0.561216 0.138E-02 0.015376 0.348E-04 4653.8144 404 -225.597560 0.215E-03 0.561450 0.139E-02 0.015382 0.353E-04 4658.2877 405 -225.597558 0.215E-03 0.561439 0.139E-02 0.015381 0.352E-04 4666.5023 406 -225.597562 0.214E-03 0.561459 0.139E-02 0.015382 0.351E-04 4674.1529 407 -225.597590 0.216E-03 0.561618 0.139E-02 0.015387 0.353E-04 4677.9495 409 -225.597575 0.215E-03 0.561533 0.139E-02 0.015384 0.352E-04 4680.1705 410 -225.597586 0.215E-03 0.561610 0.138E-02 0.015386 0.352E-04 4684.6201 411 -225.597585 0.214E-03 0.561612 0.138E-02 0.015386 0.351E-04 4693.5629 412 -225.597587 0.214E-03 0.561619 0.138E-02 0.015386 0.350E-04 4701.0712 414 -225.597564 0.212E-03 0.561478 0.136E-02 0.015382 0.347E-04 4704.1635 415 -225.597581 0.212E-03 0.561574 0.136E-02 0.015385 0.348E-04 4706.3031 416 -225.597594 0.212E-03 0.561647 0.136E-02 0.015387 0.348E-04 4709.5445 417 -225.597581 0.212E-03 0.561560 0.136E-02 0.015385 0.348E-04 4710.7494 418 -225.597570 0.211E-03 0.561497 0.136E-02 0.015383 0.347E-04 4720.3093 420 -225.597574 0.211E-03 0.561503 0.135E-02 0.015384 0.346E-04 4727.4498 421 -225.597571 0.210E-03 0.561481 0.135E-02 0.015384 0.345E-04 4735.7710 422 -225.597553 0.210E-03 0.561361 0.135E-02 0.015381 0.346E-04 4744.3763 423 -225.597561 0.210E-03 0.561399 0.135E-02 0.015382 0.345E-04 4748.6258 424 -225.597572 0.210E-03 0.561455 0.135E-02 0.015385 0.345E-04 4754.0281 425 -225.597589 0.210E-03 0.561552 0.135E-02 0.015387 0.345E-04 4757.5706 426 -225.597579 0.210E-03 0.561494 0.135E-02 0.015386 0.345E-04 4760.6562 427 -225.597573 0.209E-03 0.561455 0.134E-02 0.015385 0.344E-04 4765.0165 429 -225.597568 0.208E-03 0.561447 0.134E-02 0.015383 0.343E-04 4770.1578 430 -225.597567 0.208E-03 0.561452 0.133E-02 0.015383 0.342E-04 4779.7611 432 -225.597594 0.208E-03 0.561615 0.133E-02 0.015388 0.342E-04 4787.5311 433 -225.597585 0.207E-03 0.561567 0.133E-02 0.015386 0.341E-04 4792.0565 435 -225.597587 0.207E-03 0.561585 0.133E-02 0.015386 0.340E-04 4796.3021 437 -225.597577 0.206E-03 0.561555 0.132E-02 0.015384 0.338E-04 4801.3408 438 -225.597573 0.205E-03 0.561528 0.132E-02 0.015383 0.338E-04 4806.4467 439 -225.597557 0.205E-03 0.561420 0.132E-02 0.015381 0.338E-04 4811.5835 440 -225.597554 0.205E-03 0.561408 0.132E-02 0.015380 0.337E-04 4818.5908 441 -225.597559 0.204E-03 0.561455 0.131E-02 0.015381 0.336E-04 4822.6323 442 -225.597568 0.204E-03 0.561495 0.131E-02 0.015383 0.336E-04 4832.9121 444 -225.597575 0.204E-03 0.561549 0.131E-02 0.015383 0.335E-04 4835.9180 445 -225.597562 0.204E-03 0.561467 0.131E-02 0.015381 0.335E-04 4839.5915 446 -225.597567 0.203E-03 0.561499 0.131E-02 0.015382 0.335E-04 4844.8205 450 -225.597565 0.202E-03 0.561475 0.130E-02 0.015382 0.332E-04 4848.9265 451 -225.597572 0.202E-03 0.561511 0.130E-02 0.015383 0.332E-04 4857.8909 452 -225.597577 0.201E-03 0.561554 0.129E-02 0.015384 0.331E-04 4866.1711 454 -225.597602 0.201E-03 0.561696 0.129E-02 0.015388 0.331E-04 4872.3194 455 -225.597586 0.201E-03 0.561592 0.129E-02 0.015386 0.331E-04 4875.3639 456 -225.597605 0.202E-03 0.561731 0.130E-02 0.015388 0.332E-04 4884.8564 457 -225.597599 0.201E-03 0.561701 0.130E-02 0.015387 0.331E-04 4886.8057 459 -225.597598 0.201E-03 0.561682 0.129E-02 0.015387 0.330E-04 4892.5749 460 -225.597604 0.200E-03 0.561729 0.129E-02 0.015388 0.329E-04 4895.0266 462 -225.597588 0.200E-03 0.561639 0.129E-02 0.015385 0.328E-04 4902.3101 463 -225.597597 0.200E-03 0.561691 0.129E-02 0.015387 0.328E-04 4908.1539 466 -225.597553 0.197E-03 0.561422 0.126E-02 0.015380 0.324E-04 4913.8237 469 -225.597561 0.196E-03 0.561464 0.126E-02 0.015381 0.323E-04 4918.8792 470 -225.597567 0.196E-03 0.561501 0.126E-02 0.015382 0.323E-04 4922.0644 472 -225.597558 0.195E-03 0.561455 0.125E-02 0.015381 0.322E-04 4925.9366 473 -225.597560 0.195E-03 0.561473 0.125E-02 0.015381 0.321E-04 4929.2427 474 -225.597579 0.195E-03 0.561574 0.125E-02 0.015384 0.322E-04 4939.9798 475 -225.597594 0.195E-03 0.561673 0.125E-02 0.015386 0.322E-04 4948.9091 479 -225.597612 0.194E-03 0.561795 0.125E-02 0.015389 0.321E-04 4955.4092 481 -225.597617 0.194E-03 0.561812 0.124E-02 0.015390 0.320E-04 4966.5883 482 -225.597608 0.194E-03 0.561761 0.124E-02 0.015389 0.319E-04 4970.7287 483 -225.597604 0.193E-03 0.561748 0.124E-02 0.015388 0.319E-04 4975.7540 484 -225.597612 0.193E-03 0.561794 0.124E-02 0.015389 0.318E-04 4982.2995 485 -225.597613 0.193E-03 0.561791 0.123E-02 0.015390 0.318E-04 4988.4582 487 -225.597602 0.192E-03 0.561704 0.123E-02 0.015388 0.317E-04 4993.2561 488 -225.597603 0.192E-03 0.561710 0.123E-02 0.015388 0.316E-04 4996.7054 489 -225.597593 0.191E-03 0.561652 0.123E-02 0.015387 0.316E-04 5004.6527 490 -225.597587 0.191E-03 0.561601 0.123E-02 0.015386 0.315E-04 5010.0086 491 -225.597598 0.191E-03 0.561662 0.122E-02 0.015388 0.315E-04 5015.7178 492 -225.597602 0.191E-03 0.561689 0.122E-02 0.015389 0.315E-04 5023.0891 493 -225.597606 0.190E-03 0.561728 0.122E-02 0.015389 0.314E-04 5028.9152 494 -225.597605 0.190E-03 0.561719 0.122E-02 0.015389 0.313E-04 5031.0443 495 -225.597616 0.190E-03 0.561807 0.122E-02 0.015390 0.313E-04 5036.7374 496 -225.597613 0.190E-03 0.561783 0.122E-02 0.015390 0.312E-04 5041.9175 497 -225.597596 0.190E-03 0.561677 0.122E-02 0.015387 0.313E-04 5049.7362 501 -225.597586 0.189E-03 0.561607 0.121E-02 0.015385 0.311E-04 5056.3202 502 -225.597587 0.188E-03 0.561604 0.121E-02 0.015386 0.310E-04 5059.3192 505 -225.597575 0.186E-03 0.561512 0.119E-02 0.015384 0.308E-04 5063.2367 506 -225.597579 0.186E-03 0.561541 0.119E-02 0.015385 0.307E-04 5068.0493 508 -225.597563 0.186E-03 0.561436 0.119E-02 0.015382 0.307E-04 5072.8293 510 -225.597561 0.185E-03 0.561421 0.118E-02 0.015382 0.306E-04 5079.0270 512 -225.597564 0.185E-03 0.561422 0.118E-02 0.015383 0.306E-04 5082.4627 513 -225.597568 0.184E-03 0.561457 0.118E-02 0.015383 0.305E-04 5086.3474 516 -225.597606 0.185E-03 0.561689 0.118E-02 0.015390 0.307E-04 5090.5782 517 -225.597608 0.185E-03 0.561710 0.118E-02 0.015390 0.306E-04 5095.3230 518 -225.597611 0.185E-03 0.561716 0.118E-02 0.015391 0.306E-04 5099.4641 519 -225.597617 0.184E-03 0.561751 0.118E-02 0.015392 0.305E-04 5103.5612 520 -225.597610 0.184E-03 0.561710 0.118E-02 0.015390 0.305E-04 5112.9845 523 -225.597612 0.184E-03 0.561719 0.117E-02 0.015391 0.305E-04 5117.8180 525 -225.597615 0.184E-03 0.561735 0.117E-02 0.015392 0.304E-04 5121.5189 526 -225.597626 0.184E-03 0.561816 0.117E-02 0.015393 0.304E-04 5125.8436 528 -225.597619 0.183E-03 0.561763 0.117E-02 0.015392 0.303E-04 5130.6714 530 -225.597606 0.183E-03 0.561693 0.117E-02 0.015390 0.302E-04 5139.0315 531 -225.597604 0.182E-03 0.561686 0.117E-02 0.015389 0.302E-04 5144.9875 532 -225.597608 0.182E-03 0.561699 0.116E-02 0.015390 0.301E-04 5155.2206 536 -225.597614 0.181E-03 0.561751 0.115E-02 0.015391 0.300E-04 5157.6404 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.539236777727395E-002 ------- .. >>>>> [ RES MEM : 8.970512 GB ] [ VIRT MEM : 21.007648 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8323.297284 s ] [ CPU TIME: 1035887.361704 s ] <<<<< .. * Number of generators 5242867 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 9.028938 GB ] [ VIRT MEM : 21.072105 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8323.424798 s ] [ CPU TIME: 1035887.489085 s ] <<<<< .. * Number of selectors 5242867 * pt2_n_tasks_max 525 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8818915965785932 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.50637392 # PT2 -0.09125006 0.00018008 # rPT2 -0.08986679 0.00017735 # # E+PT2 -225.59762398 0.00018008 # E+rPT2 -225.59624071 0.00017735 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 5.075188513432212E-003 E = -225.506373919173 Variance = 0.561817472115263 +/- 1.148335576522048E-003 PT norm = 0.124065981547215 +/- 1.204440847825007E-004 PT2 = -9.125005734337206E-002 +/- 1.800777616859435E-004 rPT2 = -8.986679459007686E-002 +/- 1.773479567116891E-004 E+PT2 = -225.597623976516 +/- 1.800777616859435E-004 E+rPT2 = -225.596240713763 +/- 1.773479567116891E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.094619437854 Vee = 238.807003818462 Vecp = 0.000000000000000E+000 T = 225.276892129007 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0978 -225.61330666 -0.1057 -225.61299740 -0.1144 -225.61262616 -0.1256 -225.61250176 -0.1439 -225.61309328 -0.1749 -225.61290733 -0.2182 -225.61238928 =========== =================== * Number of unique alpha determinants 401187 * Number of unique beta determinants 401208 .. >>>>> [ RES MEM : 7.049374 GB ] [ VIRT MEM : 19.718483 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8387.217922 s ] [ CPU TIME: 1042586.892297 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10485760 * Number of threads for diagonalization 128 * Memory(Gb) 16.79355788603425 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.5063739192 0.005075 0.195E-02 1 -225.5159560979 0.005346 0.230E-03 2 -225.5161507215 0.005390 0.118E-04 3 -225.5161816338 0.005433 0.129E-05 4 -225.5161853525 0.005452 0.222E-06 5 -225.5161859919 0.005450 0.389E-07 6 -225.5161861049 0.005447 0.841E-08 7 -225.5161861289 0.005445 0.195E-08 8 -225.5161861346 0.005443 0.424E-09 9 -225.5161861358 0.005443 0.848E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 17.457912 GB ] [ VIRT MEM : 33.722527 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8865.425602 s ] [ CPU TIME: 1095498.484721 s ] <<<<< .. .. >>>>> [ RES MEM : 6.910980 GB ] [ VIRT MEM : 19.542820 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8866.372516 s ] [ CPU TIME: 1095506.134987 s ] <<<<< .. * Energy of state 1 -225.5161861358024 * S^2 of state 1 0.5442612040969803E-02 * Saved determinants 10485760 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 6.902046 GB ] [ VIRT MEM : 19.542820 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8917.676700 s ] [ CPU TIME: 1096088.799465 s ] <<<<< .. * Number of generators 10485743 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 6.514519 GB ] [ VIRT MEM : 18.662411 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8920.942069 s ] [ CPU TIME: 1096300.374763 s ] <<<<< .. * Number of selectors 10485743 * pt2_n_tasks_max 638 * PT2 Energy denominator -225.5161861358024 .. >>>>> [ RES MEM : 8.107716 GB ] [ VIRT MEM : 20.367325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8926.687469 s ] [ CPU TIME: 1096923.746898 s ] <<<<< .. * Number of generators 10485743 * Number of comb teeth 100 .. >>>>> [ RES MEM : 8.107716 GB ] [ VIRT MEM : 20.367325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8926.919056 s ] [ CPU TIME: 1096923.978332 s ] <<<<< .. * Number of selectors 10485743 * pt2_n_tasks_max 638 * Number of tasks 11603989 * Number of fragmented tasks 28459 * Number of threads for PT2 128 * Memory (Gb) 33.22953001264483 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.601956 0.261E-02 0.539324 0.174E-01 0.014144 0.380E-03 593.9247 4 -225.602443 0.182E-02 0.541507 0.118E-01 0.014237 0.275E-03 747.9598 5 -225.602464 0.138E-02 0.542906 0.905E-02 0.014206 0.209E-03 885.6330 6 -225.601019 0.188E-02 0.532666 0.130E-01 0.013997 0.278E-03 1032.2357 7 -225.602042 0.191E-02 0.538419 0.125E-01 0.014188 0.307E-03 1171.5680 8 -225.601168 0.186E-02 0.533301 0.119E-01 0.014034 0.306E-03 1305.8626 9 -225.600252 0.189E-02 0.527130 0.122E-01 0.013897 0.303E-03 1443.9414 10 -225.600505 0.170E-02 0.529665 0.112E-01 0.013919 0.271E-03 1469.5780 11 -225.600301 0.155E-02 0.528521 0.102E-01 0.013879 0.248E-03 1519.5675 12 -225.599369 0.170E-02 0.522999 0.109E-01 0.013717 0.280E-03 1631.0272 13 -225.599805 0.163E-02 0.526139 0.105E-01 0.013782 0.266E-03 1694.9249 14 -225.599637 0.152E-02 0.525012 0.979E-02 0.013755 0.247E-03 1801.9173 15 -225.599645 0.141E-02 0.525574 0.912E-02 0.013744 0.230E-03 1888.5691 16 -225.599334 0.135E-02 0.522828 0.891E-02 0.013712 0.217E-03 1905.4730 17 -225.599767 0.134E-02 0.525284 0.873E-02 0.013787 0.217E-03 1941.2575 18 -225.599881 0.127E-02 0.525751 0.823E-02 0.013811 0.206E-03 2036.6843 19 -225.599835 0.120E-02 0.525221 0.780E-02 0.013814 0.196E-03 2147.5247 20 -225.600430 0.129E-02 0.529427 0.853E-02 0.013900 0.205E-03 2267.0517 21 -225.600154 0.126E-02 0.528110 0.822E-02 0.013844 0.203E-03 2287.2307 22 -225.600105 0.120E-02 0.527812 0.785E-02 0.013836 0.194E-03 2345.4530 23 -225.600032 0.115E-02 0.527292 0.752E-02 0.013827 0.186E-03 2395.6590 24 -225.600059 0.110E-02 0.527464 0.720E-02 0.013830 0.178E-03 2454.5759 25 -225.600085 0.105E-02 0.527830 0.691E-02 0.013830 0.170E-03 2504.9908 26 -225.599926 0.103E-02 0.526600 0.675E-02 0.013811 0.165E-03 2515.9242 27 -225.599902 0.987E-03 0.526310 0.650E-02 0.013810 0.159E-03 2625.8245 28 -225.599799 0.955E-03 0.525547 0.629E-02 0.013795 0.153E-03 2737.8265 29 -225.599772 0.921E-03 0.525206 0.608E-02 0.013796 0.148E-03 2834.8245 30 -225.599686 0.894E-03 0.524775 0.589E-02 0.013779 0.144E-03 2929.8546 31 -225.599675 0.864E-03 0.524696 0.569E-02 0.013777 0.139E-03 2962.7508 32 -225.599588 0.842E-03 0.524407 0.552E-02 0.013757 0.136E-03 3046.1377 33 -225.599612 0.816E-03 0.524585 0.535E-02 0.013761 0.132E-03 3097.0953 34 -225.599589 0.792E-03 0.524493 0.520E-02 0.013756 0.128E-03 3200.2227 35 -225.599370 0.800E-03 0.523089 0.524E-02 0.013722 0.129E-03 3235.7905 36 -225.599320 0.778E-03 0.522991 0.509E-02 0.013709 0.126E-03 3297.6116 37 -225.599062 0.800E-03 0.521415 0.520E-02 0.013665 0.130E-03 3323.6876 38 -225.598956 0.785E-03 0.520780 0.510E-02 0.013646 0.128E-03 3352.5314 39 -225.598945 0.765E-03 0.520303 0.499E-02 0.013655 0.125E-03 3387.9222 40 -225.598857 0.751E-03 0.519992 0.487E-02 0.013634 0.124E-03 3424.7047 41 -225.599208 0.812E-03 0.522054 0.516E-02 0.013696 0.136E-03 3511.3311 42 -225.599327 0.802E-03 0.522784 0.509E-02 0.013715 0.134E-03 3590.1875 43 -225.599278 0.784E-03 0.522620 0.497E-02 0.013703 0.132E-03 3680.4668 44 -225.599184 0.775E-03 0.522124 0.490E-02 0.013684 0.130E-03 3693.1070 45 -225.599140 0.759E-03 0.521808 0.480E-02 0.013678 0.128E-03 3738.4698 46 -225.599040 0.749E-03 0.521248 0.473E-02 0.013659 0.126E-03 3743.2136 47 -225.598956 0.739E-03 0.520768 0.467E-02 0.013645 0.124E-03 3829.8854 48 -225.598806 0.739E-03 0.519836 0.467E-02 0.013620 0.124E-03 3861.7832 49 -225.598614 0.749E-03 0.518636 0.473E-02 0.013588 0.126E-03 3899.5575 50 -225.598646 0.734E-03 0.518961 0.464E-02 0.013591 0.123E-03 3961.6234 51 -225.598832 0.749E-03 0.520012 0.471E-02 0.013624 0.126E-03 4002.5176 52 -225.598823 0.735E-03 0.519943 0.462E-02 0.013623 0.124E-03 4037.6024 53 -225.598850 0.721E-03 0.520050 0.453E-02 0.013629 0.122E-03 4063.6294 54 -225.598764 0.713E-03 0.519251 0.452E-02 0.013622 0.120E-03 4107.6100 55 -225.598686 0.705E-03 0.518945 0.446E-02 0.013606 0.118E-03 4138.7920 56 -225.598723 0.693E-03 0.519149 0.438E-02 0.013613 0.116E-03 4152.8016 57 -225.598788 0.684E-03 0.519648 0.433E-02 0.013621 0.115E-03 4161.2996 58 -225.599048 0.721E-03 0.521166 0.452E-02 0.013667 0.122E-03 4206.7418 60 -225.598958 0.711E-03 0.520551 0.446E-02 0.013654 0.120E-03 4234.1925 61 -225.598939 0.699E-03 0.520496 0.439E-02 0.013649 0.118E-03 4270.4661 62 -225.598884 0.690E-03 0.520152 0.433E-02 0.013639 0.116E-03 4279.1364 63 -225.598969 0.684E-03 0.520759 0.431E-02 0.013651 0.115E-03 4332.8438 64 -225.599036 0.677E-03 0.521220 0.426E-02 0.013661 0.114E-03 4337.8602 65 -225.599072 0.667E-03 0.521457 0.420E-02 0.013667 0.112E-03 4364.1931 67 -225.599059 0.647E-03 0.521405 0.408E-02 0.013664 0.109E-03 4390.0144 68 -225.598995 0.641E-03 0.521120 0.403E-02 0.013650 0.108E-03 4420.7122 69 -225.598914 0.637E-03 0.520617 0.400E-02 0.013637 0.107E-03 4463.6406 70 -225.598815 0.636E-03 0.520052 0.399E-02 0.013619 0.107E-03 4471.3524 71 -225.598724 0.633E-03 0.519605 0.396E-02 0.013601 0.107E-03 4528.5400 72 -225.598687 0.625E-03 0.519353 0.391E-02 0.013596 0.106E-03 4531.8814 73 -225.598725 0.618E-03 0.519821 0.388E-02 0.013597 0.104E-03 4567.6569 74 -225.598727 0.609E-03 0.519950 0.383E-02 0.013594 0.103E-03 4617.3478 75 -225.598735 0.601E-03 0.519993 0.378E-02 0.013596 0.101E-03 4638.9297 76 -225.598824 0.600E-03 0.520519 0.377E-02 0.013611 0.101E-03 4672.4150 77 -225.598966 0.609E-03 0.521385 0.382E-02 0.013635 0.103E-03 4727.5583 78 -225.598983 0.601E-03 0.521477 0.377E-02 0.013638 0.102E-03 4749.9980 79 -225.598964 0.594E-03 0.521323 0.372E-02 0.013636 0.100E-03 4758.6804 80 -225.598968 0.580E-03 0.521383 0.363E-02 0.013636 0.981E-04 4800.1309 81 -225.599055 0.580E-03 0.522008 0.364E-02 0.013648 0.977E-04 4825.8269 82 -225.599159 0.582E-03 0.522710 0.366E-02 0.013664 0.978E-04 4867.0945 83 -225.599189 0.575E-03 0.522865 0.362E-02 0.013670 0.968E-04 4872.6411 84 -225.599157 0.569E-03 0.522665 0.358E-02 0.013664 0.957E-04 4904.8560 85 -225.599156 0.563E-03 0.522779 0.354E-02 0.013661 0.947E-04 4918.3102 86 -225.599070 0.563E-03 0.522319 0.353E-02 0.013645 0.949E-04 4948.2935 87 -225.599043 0.557E-03 0.522148 0.350E-02 0.013641 0.939E-04 4984.7358 88 -225.599134 0.558E-03 0.522818 0.352E-02 0.013654 0.937E-04 4985.8363 89 -225.599077 0.555E-03 0.522505 0.349E-02 0.013643 0.933E-04 5023.3246 90 -225.599030 0.551E-03 0.522187 0.347E-02 0.013636 0.925E-04 5030.2055 91 -225.599054 0.552E-03 0.522379 0.349E-02 0.013639 0.922E-04 5086.3969 92 -225.599080 0.546E-03 0.522515 0.346E-02 0.013644 0.913E-04 5097.3088 93 -225.599113 0.542E-03 0.522573 0.342E-02 0.013654 0.908E-04 5121.9024 94 -225.599106 0.536E-03 0.522599 0.338E-02 0.013651 0.899E-04 5142.3970 95 -225.599062 0.532E-03 0.522383 0.335E-02 0.013642 0.894E-04 5161.1381 96 -225.599079 0.527E-03 0.522372 0.332E-02 0.013648 0.886E-04 5192.0800 97 -225.599129 0.524E-03 0.522745 0.331E-02 0.013654 0.879E-04 5204.8092 98 -225.599122 0.518E-03 0.522760 0.327E-02 0.013652 0.871E-04 5226.4955 99 -225.599154 0.514E-03 0.522982 0.325E-02 0.013657 0.863E-04 5230.9218 100 -225.599073 0.515E-03 0.522490 0.325E-02 0.013643 0.865E-04 5259.9805 101 -225.599130 0.513E-03 0.522774 0.323E-02 0.013654 0.864E-04 5279.5172 102 -225.599190 0.512E-03 0.523212 0.323E-02 0.013663 0.859E-04 5281.8187 103 -225.599236 0.509E-03 0.523510 0.321E-02 0.013670 0.854E-04 5322.0863 104 -225.599215 0.499E-03 0.523322 0.315E-02 0.013668 0.838E-04 5360.9504 105 -225.599184 0.495E-03 0.523069 0.313E-02 0.013664 0.831E-04 5397.5151 106 -225.599145 0.492E-03 0.522789 0.312E-02 0.013658 0.825E-04 5400.7581 107 -225.599127 0.488E-03 0.522714 0.309E-02 0.013655 0.818E-04 5421.1536 108 -225.599120 0.483E-03 0.522747 0.306E-02 0.013652 0.811E-04 5425.3970 109 -225.599064 0.482E-03 0.522374 0.305E-02 0.013643 0.808E-04 5462.9672 110 -225.599047 0.478E-03 0.522322 0.303E-02 0.013639 0.802E-04 5476.3618 111 -225.599092 0.476E-03 0.522548 0.301E-02 0.013647 0.799E-04 5496.6014 112 -225.599091 0.472E-03 0.522551 0.298E-02 0.013647 0.792E-04 5509.9286 113 -225.599034 0.471E-03 0.522217 0.297E-02 0.013637 0.792E-04 5534.8831 114 -225.599072 0.467E-03 0.522449 0.294E-02 0.013643 0.788E-04 5569.2745 115 -225.599032 0.465E-03 0.522227 0.292E-02 0.013635 0.784E-04 5601.8016 117 -225.599004 0.459E-03 0.522157 0.289E-02 0.013628 0.775E-04 5620.1606 118 -225.599066 0.460E-03 0.522605 0.290E-02 0.013637 0.773E-04 5640.3446 119 -225.599071 0.456E-03 0.522644 0.288E-02 0.013638 0.767E-04 5651.9361 120 -225.598998 0.458E-03 0.522155 0.289E-02 0.013626 0.769E-04 5680.1944 121 -225.598983 0.454E-03 0.522068 0.287E-02 0.013623 0.763E-04 5687.5206 122 -225.599002 0.451E-03 0.522179 0.285E-02 0.013627 0.758E-04 5723.1076 123 -225.598939 0.452E-03 0.521757 0.286E-02 0.013617 0.758E-04 5750.0346 124 -225.598900 0.450E-03 0.521478 0.285E-02 0.013611 0.753E-04 5790.0089 125 -225.598917 0.446E-03 0.521576 0.283E-02 0.013614 0.748E-04 5811.7254 126 -225.598962 0.447E-03 0.521915 0.283E-02 0.013620 0.749E-04 5852.8584 127 -225.598958 0.443E-03 0.521847 0.281E-02 0.013620 0.743E-04 5861.3584 128 -225.598913 0.442E-03 0.521553 0.280E-02 0.013613 0.741E-04 5895.2969 130 -225.598838 0.442E-03 0.521103 0.280E-02 0.013600 0.741E-04 5902.7580 131 -225.598799 0.441E-03 0.520854 0.279E-02 0.013594 0.738E-04 5929.6550 132 -225.598823 0.438E-03 0.521004 0.278E-02 0.013598 0.733E-04 5950.0497 133 -225.598838 0.435E-03 0.521166 0.276E-02 0.013598 0.728E-04 5956.1494 134 -225.598842 0.432E-03 0.521148 0.274E-02 0.013600 0.723E-04 5979.0673 135 -225.598811 0.430E-03 0.521004 0.272E-02 0.013594 0.720E-04 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0.518454 0.112E-02 0.013524 0.291E-04 10974.0658 653 -225.598397 0.175E-03 0.518425 0.112E-02 0.013523 0.291E-04 10982.6158 654 -225.598402 0.175E-03 0.518460 0.112E-02 0.013524 0.291E-04 10984.3665 656 -225.598423 0.175E-03 0.518580 0.112E-02 0.013528 0.291E-04 10998.8619 657 -225.598421 0.175E-03 0.518571 0.112E-02 0.013528 0.291E-04 11000.3119 658 -225.598424 0.175E-03 0.518575 0.111E-02 0.013528 0.290E-04 11001.3302 659 -225.598414 0.175E-03 0.518518 0.111E-02 0.013527 0.290E-04 11018.4516 661 -225.598407 0.175E-03 0.518466 0.111E-02 0.013526 0.290E-04 11028.4084 662 -225.598399 0.175E-03 0.518409 0.111E-02 0.013524 0.290E-04 11033.4931 664 -225.598402 0.174E-03 0.518424 0.111E-02 0.013525 0.289E-04 11045.7704 668 -225.598388 0.173E-03 0.518334 0.110E-02 0.013523 0.288E-04 11062.2304 669 -225.598390 0.173E-03 0.518345 0.110E-02 0.013523 0.287E-04 11074.8426 670 -225.598383 0.173E-03 0.518301 0.110E-02 0.013522 0.287E-04 11078.9389 672 -225.598378 0.173E-03 0.518256 0.110E-02 0.013521 0.286E-04 11090.9884 675 -225.598377 0.172E-03 0.518253 0.109E-02 0.013521 0.285E-04 11094.6979 676 -225.598376 0.172E-03 0.518241 0.109E-02 0.013521 0.285E-04 11113.3968 678 -225.598351 0.171E-03 0.518092 0.109E-02 0.013517 0.284E-04 11121.8942 679 -225.598349 0.171E-03 0.518079 0.109E-02 0.013516 0.284E-04 11124.3582 680 -225.598358 0.171E-03 0.518141 0.109E-02 0.013518 0.284E-04 11138.3432 682 -225.598346 0.171E-03 0.518063 0.109E-02 0.013516 0.283E-04 11155.5881 683 -225.598351 0.171E-03 0.518091 0.109E-02 0.013517 0.283E-04 11159.9579 684 -225.598345 0.170E-03 0.518056 0.109E-02 0.013516 0.283E-04 11171.5041 685 -225.598351 0.170E-03 0.518093 0.108E-02 0.013517 0.283E-04 11184.8341 689 -225.598360 0.169E-03 0.518162 0.108E-02 0.013518 0.281E-04 11202.2393 690 -225.598361 0.169E-03 0.518159 0.108E-02 0.013518 0.281E-04 11215.2859 693 -225.598377 0.169E-03 0.518273 0.108E-02 0.013521 0.281E-04 11217.4671 694 -225.598377 0.169E-03 0.518273 0.108E-02 0.013521 0.280E-04 11225.9708 695 -225.598371 0.169E-03 0.518231 0.108E-02 0.013520 0.280E-04 11231.7674 700 -225.598378 0.169E-03 0.518278 0.108E-02 0.013521 0.279E-04 11251.1094 701 -225.598390 0.169E-03 0.518353 0.108E-02 0.013523 0.280E-04 11263.2006 705 -225.598388 0.168E-03 0.518356 0.107E-02 0.013522 0.278E-04 11270.9851 707 -225.598396 0.168E-03 0.518403 0.107E-02 0.013524 0.278E-04 11277.0922 709 -225.598423 0.169E-03 0.518572 0.108E-02 0.013528 0.281E-04 11294.0587 710 -225.598419 0.169E-03 0.518550 0.108E-02 0.013527 0.281E-04 11307.1847 711 -225.598425 0.169E-03 0.518593 0.108E-02 0.013528 0.280E-04 11309.5695 713 -225.598417 0.169E-03 0.518564 0.107E-02 0.013526 0.280E-04 11322.4811 715 -225.598415 0.169E-03 0.518557 0.107E-02 0.013526 0.279E-04 11324.1969 717 -225.598410 0.168E-03 0.518525 0.107E-02 0.013525 0.279E-04 11342.0286 718 -225.598408 0.168E-03 0.518517 0.107E-02 0.013525 0.278E-04 11353.5755 719 -225.598400 0.168E-03 0.518469 0.107E-02 0.013523 0.278E-04 11360.5093 720 -225.598396 0.168E-03 0.518451 0.107E-02 0.013522 0.278E-04 11368.4755 725 -225.598415 0.167E-03 0.518559 0.107E-02 0.013526 0.277E-04 11385.3577 726 -225.598417 0.167E-03 0.518569 0.106E-02 0.013526 0.277E-04 11387.5730 728 -225.598420 0.166E-03 0.518556 0.105E-02 0.013528 0.275E-04 11399.5842 730 -225.598397 0.166E-03 0.518401 0.106E-02 0.013524 0.275E-04 11403.5561 734 -225.598407 0.166E-03 0.518481 0.105E-02 0.013525 0.275E-04 11405.1888 735 -225.598418 0.166E-03 0.518551 0.106E-02 0.013527 0.275E-04 11415.0582 737 -225.598409 0.166E-03 0.518478 0.105E-02 0.013526 0.274E-04 11419.4207 738 -225.598405 0.165E-03 0.518459 0.105E-02 0.013525 0.274E-04 11431.4924 739 -225.598404 0.165E-03 0.518445 0.105E-02 0.013525 0.274E-04 11432.7175 741 -225.598419 0.165E-03 0.518534 0.105E-02 0.013527 0.274E-04 11451.0036 743 -225.598424 0.165E-03 0.518571 0.105E-02 0.013528 0.273E-04 11460.4948 744 -225.598420 0.165E-03 0.518541 0.105E-02 0.013528 0.273E-04 11462.6331 745 -225.598416 0.165E-03 0.518524 0.105E-02 0.013527 0.273E-04 11478.3059 746 -225.598411 0.165E-03 0.518492 0.105E-02 0.013526 0.273E-04 11494.8601 747 -225.598406 0.164E-03 0.518465 0.105E-02 0.013525 0.272E-04 11498.2885 748 -225.598409 0.164E-03 0.518476 0.105E-02 0.013526 0.272E-04 11518.4818 752 -225.598398 0.164E-03 0.518427 0.104E-02 0.013524 0.271E-04 11519.6290 757 -225.598397 0.163E-03 0.518406 0.104E-02 0.013524 0.270E-04 11521.6147 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.352248764154282E-002 ------- .. >>>>> [ RES MEM : 9.156414 GB ] [ VIRT MEM : 21.756863 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20488.295841 s ] [ CPU TIME: 2565353.233271 s ] <<<<< .. * Number of generators 10485743 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 8.895588 GB ] [ VIRT MEM : 21.496037 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20488.587010 s ] [ CPU TIME: 2565353.524264 s ] <<<<< .. * Number of selectors 10485743 * pt2_n_tasks_max 638 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8935513962094623 Summary at N_det = 10485760 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.51618614 # PT2 -0.08220385 0.00016272 # rPT2 -0.08110708 0.00016055 # # E+PT2 -225.59838998 0.00016272 # E+rPT2 -225.59729321 0.00016055 # ============ ============================= N_det = 10485760 N_states = 1 * State 1 < S^2 > = 5.442612040969803E-003 E = -225.516186135802 Variance = 0.518362452885544 +/- 1.035025584954382E-003 PT norm = 0.116286231521805 +/- 1.160620113773102E-004 PT2 = -8.220384604381141E-002 +/- 1.627233552316691E-004 rPT2 = -8.110707660280828E-002 +/- 1.605522888893416E-004 E+PT2 = -225.598389981846 +/- 1.627233552316691E-004 E+rPT2 = -225.597293212405 +/- 1.605522888893416E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.105421326717 Vee = 238.785910121596 Vecp = 0.000000000000000E+000 T = 225.298975498105 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0899 -225.60703840 -0.0978 -225.60977118 -0.1057 -225.61084792 -0.1144 -225.61128027 -0.1256 -225.61160273 -0.1439 -225.61235226 -0.1749 -225.61247933 =========== =================== * Number of unique alpha determinants 658067 * Number of unique beta determinants 657952 .. >>>>> [ RES MEM : 12.331707 GB ] [ VIRT MEM : 26.011826 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20701.980473 s ] [ CPU TIME: 2587801.036004 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20971520 * Number of threads for diagonalization 128 * Memory(Gb) 32.82929383218288 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.5161861358 0.005443 0.195E-02 1 -225.5261945608 0.005526 0.239E-03 2 -225.5263967643 0.005563 0.118E-04 3 -225.5264290026 0.005591 0.121E-05 4 -225.5264327474 0.005606 0.236E-06 5 -225.5264334318 0.005603 0.444E-07 6 -225.5264335644 0.005600 0.106E-07 7 -225.5264335963 0.005598 0.289E-08 8 -225.5264336049 0.005597 0.672E-09 9 -225.5264336069 0.005596 0.151E-09 10 -225.5264336073 0.005596 0.316E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 34.224842 GB ] [ VIRT MEM : 54.199341 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22652.113293 s ] [ CPU TIME: 2801361.443616 s ] <<<<< .. .. >>>>> [ RES MEM : 12.193535 GB ] [ VIRT MEM : 25.839947 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22653.927055 s ] [ CPU TIME: 2801363.251627 s ] <<<<< .. * Energy of state 1 -225.5264336073338 * S^2 of state 1 0.5595675928224620E-02 * Saved determinants 20971520 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 12.185196 GB ] [ VIRT MEM : 25.840523 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22763.275707 s ] [ CPU TIME: 2802360.766145 s ] <<<<< .. * Number of generators 20971495 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 11.318127 GB ] [ VIRT MEM : 24.036278 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22770.882209 s ] [ CPU TIME: 2802803.509666 s ] <<<<< .. * Number of selectors 20971495 * pt2_n_tasks_max 638 * PT2 Energy denominator -225.5264336073338 .. >>>>> [ RES MEM : 14.501583 GB ] [ VIRT MEM : 27.395489 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22781.037357 s ] [ CPU TIME: 2803766.483897 s ] <<<<< .. * Number of generators 20971495 * Number of comb teeth 100 .. >>>>> [ RES MEM : 14.501583 GB ] [ VIRT MEM : 27.395489 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22781.523124 s ] [ CPU TIME: 2803766.969493 s ] <<<<< .. * Number of selectors 20971495 * pt2_n_tasks_max 638 * Number of tasks 22104900 * Number of fragmented tasks 29014 * Number of threads for PT2 128 * Memory (Gb) 34.37288911137730 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.596300 0.482E-02 0.450023 0.304E-01 0.011252 0.799E-03 1158.9113 4 -225.595833 0.328E-02 0.448239 0.205E-01 0.011143 0.549E-03 1444.9069 5 -225.597322 0.295E-02 0.458740 0.191E-01 0.011361 0.477E-03 1735.7351 6 -225.596842 0.242E-02 0.455276 0.158E-01 0.011290 0.391E-03 2043.0488 7 -225.597614 0.218E-02 0.459580 0.140E-01 0.011430 0.359E-03 2302.5045 8 -225.597223 0.192E-02 0.457166 0.122E-01 0.011364 0.316E-03 2575.2485 9 -225.597452 0.170E-02 0.457742 0.108E-01 0.011422 0.283E-03 2836.7084 10 -225.597754 0.155E-02 0.459350 0.978E-02 0.011485 0.261E-03 2916.4012 11 -225.598570 0.163E-02 0.464563 0.103E-01 0.011618 0.271E-03 3011.8475 12 -225.598680 0.148E-02 0.465530 0.941E-02 0.011633 0.248E-03 3209.2543 13 -225.598681 0.136E-02 0.465738 0.864E-02 0.011628 0.227E-03 3327.0705 14 -225.598950 0.129E-02 0.468013 0.831E-02 0.011654 0.212E-03 3545.3607 15 -225.598867 0.120E-02 0.467608 0.774E-02 0.011638 0.198E-03 3730.7975 16 -225.598844 0.112E-02 0.467261 0.724E-02 0.011638 0.185E-03 3733.3245 17 -225.598939 0.106E-02 0.468500 0.691E-02 0.011640 0.174E-03 3825.1466 18 -225.598945 0.998E-03 0.468983 0.651E-02 0.011630 0.165E-03 3994.2228 19 -225.598892 0.945E-03 0.468914 0.615E-02 0.011615 0.157E-03 4198.0374 20 -225.599276 0.976E-03 0.471274 0.631E-02 0.011676 0.161E-03 4434.8606 21 -225.599544 0.970E-03 0.472811 0.621E-02 0.011724 0.161E-03 4460.8756 22 -225.599215 0.983E-03 0.470883 0.623E-02 0.011668 0.164E-03 4599.2271 23 -225.599139 0.942E-03 0.470383 0.597E-02 0.011656 0.157E-03 4670.4384 24 -225.599246 0.908E-03 0.471348 0.580E-02 0.011667 0.151E-03 4763.6299 25 -225.599083 0.886E-03 0.470474 0.563E-02 0.011635 0.148E-03 4829.7101 26 -225.598971 0.858E-03 0.470026 0.542E-02 0.011611 0.144E-03 4882.6034 27 -225.598778 0.846E-03 0.468438 0.545E-02 0.011588 0.140E-03 5102.2476 28 -225.598918 0.827E-03 0.469039 0.528E-02 0.011618 0.138E-03 5320.7922 29 -225.598993 0.801E-03 0.469985 0.519E-02 0.011619 0.133E-03 5513.8625 30 -225.599284 0.828E-03 0.471602 0.527E-02 0.011672 0.139E-03 5706.4984 31 -225.599197 0.804E-03 0.471032 0.510E-02 0.011657 0.135E-03 5758.2301 32 -225.599356 0.794E-03 0.472020 0.504E-02 0.011682 0.133E-03 5941.6550 33 -225.599452 0.776E-03 0.472490 0.491E-02 0.011700 0.131E-03 6037.9433 34 -225.599276 0.771E-03 0.471396 0.488E-02 0.011671 0.130E-03 6231.5658 35 -225.599279 0.748E-03 0.471370 0.474E-02 0.011672 0.126E-03 6296.6368 36 -225.599288 0.727E-03 0.471551 0.461E-02 0.011669 0.122E-03 6400.6516 37 -225.599376 0.713E-03 0.471797 0.451E-02 0.011692 0.120E-03 6455.7653 38 -225.599280 0.700E-03 0.471188 0.443E-02 0.011676 0.118E-03 6515.3609 39 -225.599242 0.683E-03 0.470968 0.432E-02 0.011669 0.115E-03 6585.8077 40 -225.599241 0.666E-03 0.470754 0.421E-02 0.011674 0.113E-03 6680.7719 41 -225.599513 0.704E-03 0.472695 0.455E-02 0.011712 0.116E-03 6846.1274 42 -225.599482 0.690E-03 0.472480 0.447E-02 0.011707 0.114E-03 7000.3195 43 -225.599608 0.686E-03 0.473281 0.443E-02 0.011728 0.113E-03 7173.4318 44 -225.599564 0.671E-03 0.472783 0.436E-02 0.011727 0.111E-03 7218.6714 45 -225.599586 0.657E-03 0.472875 0.426E-02 0.011731 0.108E-03 7290.7595 46 -225.599544 0.649E-03 0.472615 0.422E-02 0.011724 0.107E-03 7326.9982 47 -225.599497 0.636E-03 0.472354 0.413E-02 0.011715 0.105E-03 7502.5109 48 -225.599406 0.630E-03 0.471610 0.412E-02 0.011704 0.103E-03 7557.6680 49 -225.599540 0.628E-03 0.472567 0.412E-02 0.011723 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0.475005 0.355E-02 0.011775 0.875E-04 8471.4960 65 -225.599847 0.533E-03 0.474685 0.351E-02 0.011766 0.866E-04 8517.5040 67 -225.599843 0.518E-03 0.474516 0.340E-02 0.011769 0.842E-04 8584.6121 68 -225.599789 0.513E-03 0.474222 0.337E-02 0.011759 0.835E-04 8612.6191 69 -225.599823 0.506E-03 0.474372 0.332E-02 0.011766 0.826E-04 8707.8746 70 -225.599912 0.507E-03 0.474816 0.330E-02 0.011784 0.833E-04 8725.1581 71 -225.599915 0.497E-03 0.474788 0.325E-02 0.011786 0.812E-04 8827.3524 72 -225.599902 0.490E-03 0.474650 0.321E-02 0.011785 0.801E-04 8829.5325 73 -225.599892 0.483E-03 0.474572 0.317E-02 0.011784 0.790E-04 8882.6829 74 -225.600025 0.495E-03 0.475513 0.326E-02 0.011803 0.803E-04 9009.9755 75 -225.599979 0.491E-03 0.475138 0.324E-02 0.011797 0.794E-04 9038.3314 76 -225.600149 0.513E-03 0.476181 0.337E-02 0.011826 0.834E-04 9073.1488 77 -225.600172 0.507E-03 0.476306 0.332E-02 0.011830 0.824E-04 9193.4145 78 -225.600182 0.501E-03 0.476477 0.329E-02 0.011830 0.813E-04 9229.8009 79 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0.474832 0.100E-02 0.011742 0.251E-04 24668.0071 1047 -225.599767 0.155E-03 0.474829 0.100E-02 0.011742 0.250E-04 24679.8942 1049 -225.599768 0.155E-03 0.474837 0.100E-02 0.011742 0.250E-04 24692.1948 1052 -225.599763 0.154E-03 0.474812 0.998E-03 0.011741 0.250E-04 24711.1769 1054 -225.599752 0.154E-03 0.474735 0.998E-03 0.011739 0.249E-04 24736.5665 1057 -225.599748 0.154E-03 0.474709 0.999E-03 0.011739 0.250E-04 24753.2211 1060 -225.599745 0.154E-03 0.474684 0.996E-03 0.011738 0.249E-04 24766.2061 1061 -225.599746 0.154E-03 0.474693 0.995E-03 0.011738 0.249E-04 24778.6304 1064 -225.599743 0.153E-03 0.474680 0.992E-03 0.011737 0.248E-04 24797.1298 1066 -225.599751 0.153E-03 0.474720 0.992E-03 0.011739 0.248E-04 24815.0491 1068 -225.599769 0.154E-03 0.474839 0.994E-03 0.011742 0.249E-04 24843.9728 1072 -225.599774 0.153E-03 0.474867 0.991E-03 0.011743 0.248E-04 24866.1684 1074 -225.599778 0.153E-03 0.474890 0.990E-03 0.011743 0.248E-04 24884.9346 1076 -225.599775 0.153E-03 0.474875 0.988E-03 0.011743 0.247E-04 24900.2953 1077 -225.599775 0.152E-03 0.474866 0.987E-03 0.011743 0.247E-04 24909.5458 1078 -225.599776 0.152E-03 0.474878 0.986E-03 0.011743 0.247E-04 24930.7111 1080 -225.599777 0.153E-03 0.474881 0.987E-03 0.011743 0.247E-04 24948.9449 1081 -225.599778 0.152E-03 0.474881 0.986E-03 0.011743 0.247E-04 24951.2215 1085 -225.599776 0.152E-03 0.474862 0.984E-03 0.011743 0.246E-04 24969.6096 1088 -225.599776 0.152E-03 0.474854 0.981E-03 0.011743 0.246E-04 24985.3153 1089 -225.599778 0.152E-03 0.474872 0.980E-03 0.011744 0.246E-04 24994.7349 1090 -225.599781 0.151E-03 0.474880 0.980E-03 0.011745 0.245E-04 25007.7831 1091 -225.599778 0.151E-03 0.474859 0.979E-03 0.011744 0.245E-04 25024.5775 1092 -225.599768 0.151E-03 0.474825 0.974E-03 0.011742 0.244E-04 25032.9778 1093 -225.599768 0.151E-03 0.474822 0.973E-03 0.011742 0.244E-04 25034.3830 1096 -225.599769 0.150E-03 0.474830 0.971E-03 0.011742 0.243E-04 25056.5939 1097 -225.599766 0.150E-03 0.474809 0.971E-03 0.011742 0.243E-04 25070.1225 1101 -225.599766 0.150E-03 0.474815 0.968E-03 0.011741 0.243E-04 25081.3057 1103 -225.599768 0.149E-03 0.474825 0.967E-03 0.011742 0.242E-04 25107.7772 1106 -225.599771 0.149E-03 0.474854 0.965E-03 0.011742 0.242E-04 25110.4221 1107 -225.599773 0.149E-03 0.474870 0.964E-03 0.011742 0.241E-04 25119.2301 1110 -225.599765 0.149E-03 0.474820 0.962E-03 0.011741 0.241E-04 25162.9684 1112 -225.599758 0.149E-03 0.474780 0.961E-03 0.011740 0.241E-04 25170.0991 1116 -225.599762 0.148E-03 0.474797 0.958E-03 0.011740 0.240E-04 25177.9128 1117 -225.599759 0.148E-03 0.474783 0.957E-03 0.011740 0.240E-04 25193.3131 1118 -225.599761 0.148E-03 0.474798 0.956E-03 0.011740 0.240E-04 25204.8298 1120 -225.599752 0.148E-03 0.474732 0.956E-03 0.011739 0.239E-04 25230.7374 1122 -225.599752 0.148E-03 0.474730 0.955E-03 0.011739 0.239E-04 25237.8822 1123 -225.599750 0.148E-03 0.474716 0.954E-03 0.011739 0.239E-04 25257.0515 1126 -225.599743 0.147E-03 0.474671 0.952E-03 0.011738 0.239E-04 25264.1501 1127 -225.599741 0.147E-03 0.474652 0.952E-03 0.011737 0.238E-04 25294.2784 1130 -225.599738 0.147E-03 0.474635 0.951E-03 0.011737 0.238E-04 25315.9715 1132 -225.599743 0.147E-03 0.474664 0.950E-03 0.011738 0.238E-04 25330.9362 1134 -225.599742 0.147E-03 0.474660 0.949E-03 0.011737 0.238E-04 25333.6753 1138 -225.599748 0.146E-03 0.474722 0.947E-03 0.011738 0.237E-04 25348.9588 1139 -225.599742 0.146E-03 0.474689 0.947E-03 0.011737 0.237E-04 25390.0755 1147 -225.599740 0.146E-03 0.474677 0.947E-03 0.011737 0.237E-04 25393.5309 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.173637599414094E-002 ------- .. >>>>> [ RES MEM : 17.716648 GB ] [ VIRT MEM : 31.517437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48256.081553 s ] [ CPU TIME: 6037678.581872 s ] <<<<< .. * Number of generators 20971495 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 17.716648 GB ] [ VIRT MEM : 31.517437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48256.570574 s ] [ CPU TIME: 6037679.070702 s ] <<<<< .. * Number of selectors 20971495 * pt2_n_tasks_max 638 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9051058162008282 Summary at N_det = 20971520 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.52643361 # PT2 -0.07330506 0.00014618 # rPT2 -0.07245471 0.00014449 # # E+PT2 -225.59973867 0.00014618 # E+rPT2 -225.59888832 0.00014449 # ============ ============================= N_det = 20971520 N_states = 1 * State 1 < S^2 > = 5.595675928224620E-003 E = -225.526433607334 Variance = 0.474664474694359 +/- 9.459832142020202E-004 PT norm = 0.108334555863496 +/- 1.092766201703111E-004 PT2 = -7.330506399235798E-002 +/- 1.461832605617099E-004 rPT2 = -7.245470829328222E-002 +/- 1.444875009244073E-004 E+PT2 = -225.599738671326 +/- 1.461832605617099E-004 E+rPT2 = -225.598888315627 +/- 1.444875009244073E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.118046040738 Vee = 238.764841367102 Vecp = 0.000000000000000E+000 T = 225.322421495090 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0811 -225.61224567 -0.0899 -225.60980694 -0.0978 -225.61037128 -0.1057 -225.61085957 -0.1144 -225.61114070 -0.1256 -225.61140248 -0.1439 -225.61202837 =========== =================== * Number of unique alpha determinants 1101355 * Number of unique beta determinants 1101566 .. >>>>> [ RES MEM : 23.422523 GB ] [ VIRT MEM : 38.929760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49066.530149 s ] [ CPU TIME: 6122875.899247 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 41943040 * Number of threads for diagonalization 128 * Memory(Gb) 64.53219082579017 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.5264336073 0.005596 0.193E-02 1 -225.5367551115 0.005454 0.238E-03 2 -225.5369593470 0.005481 0.127E-04 3 -225.5369918029 0.005498 0.147E-05 4 -225.5369961957 0.005510 0.298E-06 5 -225.5369971006 0.005507 0.615E-07 6 -225.5369972857 0.005502 0.148E-07 7 -225.5369973306 0.005501 0.403E-08 8 -225.5369973426 0.005501 0.985E-09 9 -225.5369973458 0.005500 0.241E-09 10 -225.5369973465 0.005500 0.572E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 67.191536 GB ] [ VIRT MEM : 95.304775 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55974.164275 s ] [ CPU TIME: 6861840.285818 s ] <<<<< .. .. >>>>> [ RES MEM : 23.128979 GB ] [ VIRT MEM : 38.586006 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55977.843115 s ] [ CPU TIME: 6861843.953425 s ] <<<<< .. * Energy of state 1 -225.5369973465107 * S^2 of state 1 0.5500085267661320E-02 * Saved determinants 41943040 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 23.120640 GB ] [ VIRT MEM : 38.586006 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56216.955740 s ] [ CPU TIME: 6863683.191141 s ] <<<<< .. * Number of generators 41942986 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 21.633610 GB ] [ VIRT MEM : 35.342621 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56230.625952 s ] [ CPU TIME: 6864205.379113 s ] <<<<< .. * Number of selectors 41942986 * pt2_n_tasks_max 638 * PT2 Energy denominator -225.5369973465107 .. >>>>> [ RES MEM : 27.976692 GB ] [ VIRT MEM : 42.053566 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56253.577000 s ] [ CPU TIME: 6866361.539740 s ] <<<<< .. * Number of generators 41942986 * Number of comb teeth 100 .. >>>>> [ RES MEM : 27.976692 GB ] [ VIRT MEM : 42.053566 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56254.507797 s ] [ CPU TIME: 6866362.470281 s ] <<<<< .. * Number of selectors 41942986 * pt2_n_tasks_max 638 * Number of tasks 43094432 * Number of fragmented tasks 29638 * Number of threads for PT2 128 * Memory (Gb) 36.65960685990751 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.597916 0.216E-02 0.409100 0.150E-01 0.009410 0.323E-03 2247.6221 4 -225.600836 0.351E-02 0.430290 0.253E-01 0.009837 0.516E-03 2840.9455 5 -225.598701 0.349E-02 0.415431 0.248E-01 0.009526 0.513E-03 3369.6806 6 -225.599493 0.293E-02 0.419373 0.204E-01 0.009682 0.445E-03 3932.3743 7 -225.600011 0.252E-02 0.422866 0.175E-01 0.009762 0.382E-03 4444.7326 8 -225.600727 0.229E-02 0.427587 0.158E-01 0.009877 0.350E-03 5005.6433 9 -225.601085 0.205E-02 0.429882 0.141E-01 0.009927 0.312E-03 5545.4915 10 -225.601856 0.199E-02 0.434345 0.134E-01 0.010062 0.310E-03 5720.5588 11 -225.602128 0.181E-02 0.435942 0.122E-01 0.010103 0.283E-03 5895.3199 12 -225.602042 0.165E-02 0.434598 0.112E-01 0.010105 0.258E-03 6296.8639 13 -225.601998 0.152E-02 0.433580 0.103E-01 0.010116 0.237E-03 6541.4468 14 -225.602490 0.149E-02 0.436707 0.100E-01 0.010191 0.232E-03 6990.5252 15 -225.602415 0.139E-02 0.436152 0.935E-02 0.010179 0.216E-03 7313.9475 17 -225.603218 0.136E-02 0.441214 0.910E-02 0.010307 0.212E-03 7484.2832 18 -225.603048 0.129E-02 0.440101 0.864E-02 0.010281 0.201E-03 7797.8723 19 -225.602872 0.123E-02 0.439180 0.820E-02 0.010249 0.192E-03 8207.4134 20 -225.602816 0.117E-02 0.438750 0.779E-02 0.010240 0.182E-03 8688.1126 21 -225.602478 0.116E-02 0.436696 0.769E-02 0.010185 0.182E-03 8734.1972 22 -225.602782 0.114E-02 0.439038 0.764E-02 0.010225 0.178E-03 8962.6809 23 -225.602709 0.109E-02 0.438868 0.730E-02 0.010206 0.171E-03 9159.4372 24 -225.602579 0.105E-02 0.438114 0.703E-02 0.010183 0.165E-03 9412.5951 25 -225.602214 0.108E-02 0.435709 0.716E-02 0.010126 0.169E-03 9593.1896 26 -225.602451 0.106E-02 0.437132 0.703E-02 0.010165 0.167E-03 9670.1782 27 -225.602358 0.102E-02 0.436687 0.677E-02 0.010149 0.161E-03 10108.0208 28 -225.601939 0.107E-02 0.433919 0.710E-02 0.010083 0.169E-03 10521.6033 29 -225.601686 0.107E-02 0.432081 0.710E-02 0.010045 0.167E-03 10914.2706 30 -225.601479 0.105E-02 0.430552 0.703E-02 0.010017 0.164E-03 11321.9444 31 -225.601618 0.103E-02 0.431668 0.689E-02 0.010035 0.160E-03 11382.8308 32 -225.601701 0.997E-03 0.432111 0.668E-02 0.010050 0.155E-03 11738.2942 33 -225.601751 0.967E-03 0.432304 0.648E-02 0.010061 0.151E-03 11919.4528 34 -225.601725 0.939E-03 0.432436 0.628E-02 0.010050 0.147E-03 12310.5288 35 -225.601837 0.914E-03 0.433046 0.610E-02 0.010069 0.143E-03 12458.0895 36 -225.601774 0.890E-03 0.432447 0.596E-02 0.010064 0.139E-03 12637.8794 37 -225.601698 0.869E-03 0.431672 0.585E-02 0.010058 0.135E-03 12700.4275 38 -225.601589 0.852E-03 0.431107 0.571E-02 0.010038 0.133E-03 12808.8535 39 -225.601543 0.831E-03 0.430807 0.557E-02 0.010030 0.130E-03 12968.5808 40 -225.601672 0.820E-03 0.431912 0.554E-02 0.010046 0.128E-03 13162.6974 41 -225.601524 0.814E-03 0.430905 0.550E-02 0.010023 0.126E-03 13484.2959 42 -225.601858 0.861E-03 0.433049 0.577E-02 0.010076 0.134E-03 13821.3125 43 -225.602123 0.882E-03 0.434910 0.594E-02 0.010116 0.137E-03 14204.4581 44 -225.602228 0.868E-03 0.435559 0.584E-02 0.010132 0.135E-03 14230.3455 45 -225.602401 0.866E-03 0.436711 0.582E-02 0.010159 0.134E-03 14384.2305 46 -225.602253 0.856E-03 0.435653 0.577E-02 0.010139 0.132E-03 14451.8668 47 -225.602299 0.839E-03 0.435780 0.565E-02 0.010150 0.130E-03 14779.0577 48 -225.602237 0.824E-03 0.435357 0.555E-02 0.010140 0.128E-03 14902.7592 49 -225.602249 0.806E-03 0.435357 0.544E-02 0.010143 0.125E-03 15024.1908 50 -225.602507 0.831E-03 0.437010 0.558E-02 0.010184 0.129E-03 15237.5386 51 -225.602422 0.819E-03 0.436510 0.549E-02 0.010170 0.127E-03 15371.9120 52 -225.602491 0.807E-03 0.437182 0.542E-02 0.010175 0.125E-03 15565.6703 53 -225.602580 0.796E-03 0.437706 0.534E-02 0.010191 0.123E-03 15615.1731 54 -225.602423 0.797E-03 0.436548 0.537E-02 0.010170 0.123E-03 15780.6312 55 -225.602468 0.784E-03 0.436949 0.529E-02 0.010173 0.121E-03 15938.8457 56 -225.602462 0.769E-03 0.436991 0.519E-02 0.010170 0.119E-03 15981.1166 57 -225.602299 0.773E-03 0.435902 0.522E-02 0.010145 0.119E-03 15985.7581 58 -225.602181 0.768E-03 0.435124 0.517E-02 0.010128 0.118E-03 16162.7297 59 -225.602135 0.756E-03 0.434653 0.510E-02 0.010124 0.116E-03 16170.2864 60 -225.602168 0.744E-03 0.434879 0.502E-02 0.010130 0.115E-03 16282.1945 61 -225.602024 0.746E-03 0.433837 0.505E-02 0.010109 0.115E-03 16389.9459 62 -225.601974 0.735E-03 0.433428 0.498E-02 0.010103 0.113E-03 16513.1664 63 -225.602057 0.728E-03 0.433870 0.492E-02 0.010119 0.112E-03 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