~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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 benzene as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 17/05/2021 23:47:02 =============== 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 : benzene Task server running : tcp://10.131.10.212:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000288 s ] [ CPU TIME: 0.032331 s ] <<<<< .. * mo_num 114 MO map initialized: 21487290 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016537 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.055457 s ] [ CPU TIME: 0.423268 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.016636 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.060156 s ] [ CPU TIME: 1.020596 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016636 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.193648 s ] [ CPU TIME: 17.974732 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016636 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.216845 s ] [ CPU TIME: 20.920937 s ] <<<<< .. AO map initialized : 26357430 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016953 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.226950 s ] [ CPU TIME: 22.196659 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016953 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.237886 s ] [ CPU TIME: 23.585602 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016953 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.242078 s ] [ CPU TIME: 24.118401 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.017071 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.309738 s ] [ CPU TIME: 32.656190 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.017117 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.332010 s ] [ CPU TIME: 35.456461 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.017139 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.354152 s ] [ CPU TIME: 38.194417 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.017139 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.355829 s ] [ CPU TIME: 38.408192 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017338 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.368862 s ] [ CPU TIME: 40.054528 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.019817 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.478724 s ] [ CPU TIME: 49.787334 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020039 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.481321 s ] [ CPU TIME: 50.118983 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.020081 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.517772 s ] [ CPU TIME: 54.750820 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.020092 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.626926 s ] [ CPU TIME: 68.613074 s ] <<<<< .. .. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.714738 s ] [ CPU TIME: 79.766282 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.392503 0.000000 C 6.000000 -1.205943 0.696252 0.000000 C 6.000000 -1.205943 -0.696252 0.000000 C 6.000000 0.000000 -1.392503 0.000000 C 6.000000 1.205943 -0.696252 0.000000 C 6.000000 1.205943 0.696252 0.000000 H 1.000000 -2.141717 1.236521 0.000000 H 1.000000 -2.141717 -1.236521 0.000000 H 1.000000 0.000000 -2.473042 0.000000 H 1.000000 2.141717 -1.236521 0.000000 H 1.000000 2.141717 1.236521 0.000000 H 1.000000 0.000000 2.473042 0.000000 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0805 Angstrom Sorting the map AO integrals provided: Size of AO map : 162.047611236572 MB Number of AO integrals : 13766439 cpu time : 498.926740000000 s wall time : 4.45066094398499 s ( x 112.101718436740 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.202328 GB ] [ VIRT MEM : 9.000156 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.669293 s ] [ CPU TIME: 519.903880 s ] <<<<< .. Read mo_coef Buffers : 51.06487 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 1.533348 GB ] [ VIRT MEM : 14.023159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.008087 s ] [ CPU TIME: 537.777960 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 1.533348 GB ] [ VIRT MEM : 14.023159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.008978 s ] [ CPU TIME: 537.895235 s ] <<<<< .. 7.500000 % in 2.79083514213562 s 153.751041412354 MB Molecular integrals provided: Size of MO map 175.349361419678 MB Number of MO integrals: 11325749 cpu time : 419.980860000000 s wall time : 4.21264100074768 s ( x 99.6953834721401 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.557922 GB ] [ VIRT MEM : 9.466660 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.888578 s ] [ CPU TIME: 940.886522 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.557922 GB ] [ VIRT MEM : 9.466660 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.903976 s ] [ CPU TIME: 942.842787 s ] <<<<< .. * mo_label Natural * Number of determinants 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.557922 GB ] [ VIRT MEM : 9.466660 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.919914 s ] [ CPU TIME: 944.867631 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.557922 GB ] [ VIRT MEM : 9.466660 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.931893 s ] [ CPU TIME: 946.390094 s ] <<<<< .. * Dimension of the psi arrays 100000 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.560955 GB ] [ VIRT MEM : 9.469646 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.938963 s ] [ CPU TIME: 947.290800 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.560955 GB ] [ VIRT MEM : 9.469646 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.972036 s ] [ CPU TIME: 951.491981 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.560955 GB ] [ VIRT MEM : 9.469646 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.996210 s ] [ CPU TIME: 954.561697 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.892254 GB ] [ VIRT MEM : 11.602467 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.320207 s ] [ CPU TIME: 994.210655 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.892254 GB ] [ VIRT MEM : 11.602467 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.320930 s ] [ CPU TIME: 994.288849 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.892254 GB ] [ VIRT MEM : 11.602467 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.373540 s ] [ CPU TIME: 997.507100 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 1.901165 GB ] [ VIRT MEM : 11.662575 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.497845 s ] [ CPU TIME: 1013.044618 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.901299 GB ] [ VIRT MEM : 11.662575 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.593145 s ] [ CPU TIME: 1025.245693 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.901299 GB ] [ VIRT MEM : 11.662575 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.594116 s ] [ CPU TIME: 1025.369064 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 1.902363 GB ] [ VIRT MEM : 11.662575 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.691025 s ] [ CPU TIME: 1037.771955 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.902363 GB ] [ VIRT MEM : 11.662575 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.692017 s ] [ CPU TIME: 1037.898466 s ] <<<<< .. .. >>>>> [ RES MEM : 1.902363 GB ] [ VIRT MEM : 11.662575 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.692259 s ] [ CPU TIME: 1037.930703 s ] <<<<< .. * Nuclear repulsion energy 203.8798184649945 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.902363 GB ] [ VIRT MEM : 11.662575 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.692999 s ] [ CPU TIME: 1038.023983 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.908031 GB ] [ VIRT MEM : 11.670395 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.807740 s ] [ CPU TIME: 1052.598690 s ] <<<<< .. .. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.670528 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.912055 s ] [ CPU TIME: 1065.839729 s ] <<<<< .. .. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.916126 s ] [ CPU TIME: 1066.357204 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.916845 s ] [ CPU TIME: 1066.447302 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.917587 s ] [ CPU TIME: 1066.542062 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.927912 s ] [ CPU TIME: 1067.855342 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.928596 s ] [ CPU TIME: 1067.941318 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.929270 s ] [ CPU TIME: 1068.028403 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.930000 s ] [ CPU TIME: 1068.119948 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.948895 s ] [ CPU TIME: 1070.521787 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.952807 s ] [ CPU TIME: 1071.019231 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.950317 GB ] [ VIRT MEM : 11.732166 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.964035 s ] [ CPU TIME: 1072.427753 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.950542 GB ] [ VIRT MEM : 11.732166 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.981305 s ] [ CPU TIME: 1074.620064 s ] <<<<< .. * Energy of state 1 -230.7202299519011 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.950615 GB ] [ VIRT MEM : 11.732357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.245827 s ] [ CPU TIME: 1108.224057 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 1.950615 GB ] [ VIRT MEM : 11.732357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.246908 s ] [ CPU TIME: 1108.360621 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.950615 GB ] [ VIRT MEM : 11.732357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.247783 s ] [ CPU TIME: 1108.472261 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.950615 GB ] [ VIRT MEM : 11.732357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.251218 s ] [ CPU TIME: 1108.908510 s ] <<<<< .. * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ RES MEM : 1.950615 GB ] [ VIRT MEM : 11.738342 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.251871 s ] [ CPU TIME: 1108.992549 s ] <<<<< .. * Number of selectors 1 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 1.950840 GB ] [ VIRT MEM : 11.741425 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.252983 s ] [ CPU TIME: 1109.134071 s ] <<<<< .. * Number of core MOs 6 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.7202299519011 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of active MOs 108 Active MOs: 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 1.959011 GB ] [ VIRT MEM : 11.748825 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.323369 s ] [ CPU TIME: 1116.298692 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 1.959244 GB ] [ VIRT MEM : 11.748825 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.505301 s ] [ CPU TIME: 1134.530231 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 1.959244 GB ] [ VIRT MEM : 11.748825 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.505943 s ] [ CPU TIME: 1134.530494 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 1.959244 GB ] [ VIRT MEM : 11.748825 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.506579 s ] [ CPU TIME: 1134.530739 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 1.959244 GB ] [ VIRT MEM : 11.748825 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.507164 s ] [ CPU TIME: 1134.530959 s ] <<<<< .. Overlap of perturbed states: 0.201435468002633 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio -0.3531063404002340E-02 Summary at N_det = 1 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.72022995 # PT2 -0.68801567 0.00000000 # rPT2 -0.57266136 0.00000000 # # E+PT2 -231.40824562 0.00000000 # E+rPT2 -231.29289131 0.00000000 # ============ ============================= N_det = 1 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -230.720229951901 Variance = 2.44033712114224 +/- 0.000000000000000E+000 PT norm = 0.448815628073080 +/- 0.000000000000000E+000 PT2 = -0.688015669709487 +/- 0.000000000000000E+000 rPT2 = -0.572661360541738 +/- 0.000000000000000E+000 E+PT2 = -231.408245621611 +/- 0.000000000000000E+000 E+rPT2 = -231.292891312443 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.959648 GB ] [ VIRT MEM : 11.748825 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.970751 s ] [ CPU TIME: 1134.995878 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 = 203.879818464995 Ven = -945.099415884025 Vee = 279.787163346535 Vecp = 0.000000000000000E+000 T = 230.712204120594 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.972820 GB ] [ VIRT MEM : 11.795746 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.019839 s ] [ CPU TIME: 1141.127953 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.972824 GB ] [ VIRT MEM : 11.795746 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.023433 s ] [ CPU TIME: 1141.583118 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.972824 GB ] [ VIRT MEM : 11.795746 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.027472 s ] [ CPU TIME: 1142.091227 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.972824 GB ] [ VIRT MEM : 11.795746 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.049731 s ] [ CPU TIME: 1144.894931 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.975704 GB ] [ VIRT MEM : 11.795807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.096851 s ] [ CPU TIME: 1150.871222 s ] <<<<< .. * Energy of state 1 -230.7509749778436 * S^2 of state 1 0.000000000000000 * Saved determinants 5 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.975727 GB ] [ VIRT MEM : 11.795807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.272220 s ] [ CPU TIME: 1173.152683 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 : 1.975727 GB ] [ VIRT MEM : 11.795807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.272752 s ] [ CPU TIME: 1173.221902 s ] <<<<< .. * Number of selectors 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.7509749778436 * Estimated memory/thread (Gb) 0.7450580596923828E-06 Overlap of perturbed states: 0.187242801657206 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4998631509909140E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.75097498 # PT2 -0.64826784 0.00000000 # rPT2 -0.54602802 0.00000000 # # E+PT2 -231.39924282 0.00000000 # E+rPT2 -231.29700300 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -230.750974977844 Variance = 2.33700806967956 +/- 0.000000000000000E+000 PT norm = 0.432715612911304 +/- 0.000000000000000E+000 PT2 = -0.648267837616670 +/- 0.000000000000000E+000 rPT2 = -0.546028021152699 +/- 0.000000000000000E+000 E+PT2 = -231.399242815460 +/- 0.000000000000000E+000 E+rPT2 = -231.297002998996 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 203.879818464995 Ven = -945.143373143486 Vee = 279.743406098988 Vecp = 0.000000000000000E+000 T = 230.769173601659 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5727 -231.38129945 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.982670 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.875074 s ] [ CPU TIME: 1212.647803 s ] <<<<< .. * Energy of state 1 -230.7849599698233 * S^2 of state 1 0.000000000000000 * Saved determinants 10 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.982754 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.986120 s ] [ CPU TIME: 1226.760871 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 10 * Number of unique alpha determinants 10 .. >>>>> [ RES MEM : 1.982754 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.986566 s ] [ CPU TIME: 1226.818601 s ] <<<<< .. * Number of selectors 10 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.7849599698233 * Estimated memory/thread (Gb) 0.1490116119384766E-05 Overlap of perturbed states: 0.174124489401168 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1077604417218762 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.78495997 # PT2 -0.60968834 0.00000000 # rPT2 -0.51927061 0.00000000 # # E+PT2 -231.39464831 0.00000000 # E+rPT2 -231.30423058 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -230.784959969823 Variance = 2.22939345085741 +/- 0.000000000000000E+000 PT norm = 0.417282265859895 +/- 0.000000000000000E+000 PT2 = -0.609688337905475 +/- 0.000000000000000E+000 rPT2 = -0.519270608363199 +/- 0.000000000000000E+000 E+PT2 = -231.394648307729 +/- 0.000000000000000E+000 E+rPT2 = -231.304230578186 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 203.879818464995 Ven = -945.191096256756 Vee = 279.699418014256 Vecp = 0.000000000000000E+000 T = 230.826899807682 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5460 -231.44449337 -0.5727 -231.41402416 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.990162 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.603023 s ] [ CPU TIME: 1272.014506 s ] <<<<< .. * Energy of state 1 -230.8182501332586 * S^2 of state 1 0.000000000000000 * Saved determinants 20 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.990234 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.717976 s ] [ CPU TIME: 1286.611592 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 20 * Number of unique alpha determinants 20 .. >>>>> [ RES MEM : 1.990234 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.718520 s ] [ CPU TIME: 1286.681675 s ] <<<<< .. * Number of selectors 20 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.8182501332586 * Estimated memory/thread (Gb) 0.2980232238769531E-05 Overlap of perturbed states: 0.162468572277319 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1620803844181011 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.81825013 # PT2 -0.57696284 0.00000000 # rPT2 -0.49632554 0.00000000 # # E+PT2 -231.39521297 0.00000000 # E+rPT2 -231.31457567 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -230.818250133259 Variance = 2.14071615441219 +/- 0.000000000000000E+000 PT norm = 0.403073904237572 +/- 0.000000000000000E+000 PT2 = -0.576962841551474 +/- 0.000000000000000E+000 rPT2 = -0.496325539727222 +/- 0.000000000000000E+000 E+PT2 = -231.395212974810 +/- 0.000000000000000E+000 E+rPT2 = -231.314575672986 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 203.879818464995 Ven = -945.216020279658 Vee = 279.650532907215 Vecp = 0.000000000000000E+000 T = 230.867418774190 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5193 -231.53835076 -0.5460 -231.48811757 -0.5727 -231.45183682 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.993469 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.649843 s ] [ CPU TIME: 1372.517515 s ] <<<<< .. * Energy of state 1 -230.8520534641944 * S^2 of state 1 0.6026244227906505E-02 * Saved determinants 40 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.993523 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.960559 s ] [ CPU TIME: 1411.962249 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 34 * Number of unique alpha determinants 34 .. >>>>> [ RES MEM : 1.993523 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.960985 s ] [ CPU TIME: 1412.019862 s ] <<<<< .. * Number of selectors 40 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.8520534641944 * Estimated memory/thread (Gb) 0.5960464477539062E-05 Overlap of perturbed states: 0.152324838832022 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2144970570914591 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.85205346 # PT2 -0.54777803 0.00000000 # rPT2 -0.47536772 0.00000000 # # E+PT2 -231.39983150 0.00000000 # E+rPT2 -231.32742119 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 6.026244227906505E-003 E = -230.852053464194 Variance = 2.06130126751692 +/- 0.000000000000000E+000 PT norm = 0.390288148464724 +/- 0.000000000000000E+000 PT2 = -0.547778033814650 +/- 0.000000000000000E+000 rPT2 = -0.475367722151914 +/- 0.000000000000000E+000 E+PT2 = -231.399831498009 +/- 0.000000000000000E+000 E+rPT2 = -231.327421186346 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 203.879818464995 Ven = -945.193229793458 Vee = 279.573403287808 Vecp = 0.000000000000000E+000 T = 230.887954576461 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4963 -231.61878466 -0.5193 -231.57732472 -0.5460 -231.52885357 -0.5727 -231.48984273 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.995705 GB ] [ VIRT MEM : 11.956322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.661784 s ] [ CPU TIME: 1467.714165 s ] <<<<< .. * Energy of state 1 -230.8885039391688 * S^2 of state 1 0.8901234930563716E-02 * Saved determinants 80 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.995758 GB ] [ VIRT MEM : 11.956322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.738836 s ] [ CPU TIME: 1477.468357 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 44 * Number of unique alpha determinants 43 .. >>>>> [ RES MEM : 1.995758 GB ] [ VIRT MEM : 11.956322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.739333 s ] [ CPU TIME: 1477.531099 s ] <<<<< .. * Number of selectors 80 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.8885039391688 * Estimated memory/thread (Gb) 0.1192092895507812E-04 Overlap of perturbed states: 0.138986443461798 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2705785250616821 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.88850394 # PT2 -0.51049199 0.00000000 # rPT2 -0.44819848 0.00000000 # # E+PT2 -231.39899593 0.00000000 # E+rPT2 -231.33670242 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 8.901234930563716E-003 E = -230.888503939169 Variance = 1.97138416556579 +/- 0.000000000000000E+000 PT norm = 0.372808856469100 +/- 0.000000000000000E+000 PT2 = -0.510491994528541 +/- 0.000000000000000E+000 rPT2 = -0.448198481605249 +/- 0.000000000000000E+000 E+PT2 = -231.398995933697 +/- 0.000000000000000E+000 E+rPT2 = -231.336702420774 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 203.879818464995 Ven = -945.211261713657 Vee = 279.514338973558 Vecp = 0.000000000000000E+000 T = 230.928600335935 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4754 -231.48981068 -0.4963 -231.54113357 -0.5193 -231.54771064 -0.5460 -231.52777063 -0.5727 -231.50141453 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.000042 GB ] [ VIRT MEM : 12.149834 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.590098 s ] [ CPU TIME: 1563.459459 s ] <<<<< .. * Energy of state 1 -230.9201246562552 * S^2 of state 1 0.9709409368217254E-02 * Saved determinants 160 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.000053 GB ] [ VIRT MEM : 12.149834 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.862240 s ] [ CPU TIME: 1597.916047 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 88 * Number of unique alpha determinants 88 .. >>>>> [ RES MEM : 2.000053 GB ] [ VIRT MEM : 12.149834 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.862806 s ] [ CPU TIME: 1597.989509 s ] <<<<< .. * Number of selectors 160 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.9201246562552 * Estimated memory/thread (Gb) 0.2384185791015625E-04 Overlap of perturbed states: 0.128562801388970 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3172876697757465 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.92012466 # PT2 -0.48052010 0.00000000 # rPT2 -0.42578056 0.00000000 # # E+PT2 -231.40064476 0.00000000 # E+rPT2 -231.34590522 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 9.709409368217254E-003 E = -230.920124656255 Variance = 1.89032699697683 +/- 0.000000000000000E+000 PT norm = 0.358556552567332 +/- 0.000000000000000E+000 PT2 = -0.480520102219386 +/- 0.000000000000000E+000 rPT2 = -0.425780560574909 +/- 0.000000000000000E+000 E+PT2 = -231.400644758475 +/- 0.000000000000000E+000 E+rPT2 = -231.345905216830 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 203.879818464995 Ven = -945.221093390178 Vee = 279.470107314376 Vecp = 0.000000000000000E+000 T = 230.951042954552 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4482 -231.52069269 -0.4754 -231.50384751 -0.4963 -231.52970950 -0.5193 -231.53731393 -0.5460 -231.52641620 -0.5727 -231.50745958 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.009403 GB ] [ VIRT MEM : 12.363300 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.433206 s ] [ CPU TIME: 1776.934399 s ] <<<<< .. * Energy of state 1 -230.9687637829666 * S^2 of state 1 0.1635024631604689E-01 * Saved determinants 320 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.009548 GB ] [ VIRT MEM : 12.363300 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.590140 s ] [ CPU TIME: 1843.016067 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 133 * Number of unique alpha determinants 133 .. >>>>> [ RES MEM : 2.009548 GB ] [ VIRT MEM : 12.363300 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.590795 s ] [ CPU TIME: 1843.102124 s ] <<<<< .. * Number of selectors 320 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.9687637829666 * Estimated memory/thread (Gb) 0.4768371582031250E-04 Overlap of perturbed states: 0.111976566278671 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3889377310842733 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.96876378 # PT2 -0.43067647 0.00000000 # rPT2 -0.38730715 0.00000000 # # E+PT2 -231.39944026 0.00000000 # E+rPT2 -231.35607093 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 1.635024631604689E-002 E = -230.968763782967 Variance = 1.75250543502959 +/- 0.000000000000000E+000 PT norm = 0.334628997964418 +/- 0.000000000000000E+000 PT2 = -0.430676472185052 +/- 0.000000000000000E+000 rPT2 = -0.387307147691385 +/- 0.000000000000000E+000 E+PT2 = -231.399440255152 +/- 0.000000000000000E+000 E+rPT2 = -231.356070930658 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 203.879818464995 Ven = -945.244812531112 Vee = 279.405103075153 Vecp = 0.000000000000000E+000 T = 230.991127207997 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4258 -231.45840793 -0.4482 -231.47749962 -0.4754 -231.48418582 -0.4963 -231.50285973 -0.5193 -231.51344349 -0.5460 -231.51173732 -0.5727 -231.50168677 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.029800 GB ] [ VIRT MEM : 12.896702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.450557 s ] [ CPU TIME: 2064.302911 s ] <<<<< .. * Energy of state 1 -231.0228596188835 * S^2 of state 1 0.1466918553373200E-01 * Saved determinants 640 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.029846 GB ] [ VIRT MEM : 12.896702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.595126 s ] [ CPU TIME: 2082.395015 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 224 * Number of unique alpha determinants 224 .. >>>>> [ RES MEM : 2.029846 GB ] [ VIRT MEM : 12.896702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.595948 s ] [ CPU TIME: 2082.503492 s ] <<<<< .. * Number of selectors 640 * pt2_n_tasks_max 1 * PT2 Energy denominator -231.0228596188835 * Estimated memory/thread (Gb) 0.9536743164062500E-04 Overlap of perturbed states: 9.563337896265328E-002 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4640760617293089 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.02285962 # PT2 -0.38035526 0.00000000 # rPT2 -0.34715560 0.00000000 # # E+PT2 -231.40321488 0.00000000 # E+rPT2 -231.37001522 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 1.466918553373200E-002 E = -231.022859618884 Variance = 1.61464895751558 +/- 0.000000000000000E+000 PT norm = 0.309246469604187 +/- 0.000000000000000E+000 PT2 = -0.380355260050290 +/- 0.000000000000000E+000 rPT2 = -0.347155597258648 +/- 0.000000000000000E+000 E+PT2 = -231.403214878934 +/- 0.000000000000000E+000 E+rPT2 = -231.370015216142 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 203.879818464995 Ven = -945.259860961569 Vee = 279.334353442118 Vecp = 0.000000000000000E+000 T = 231.022829435574 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3873 -231.49057935 -0.4258 -231.47603916 -0.4482 -231.48112364 -0.4754 -231.48388352 -0.4963 -231.49485917 -0.5193 -231.50280648 -0.5460 -231.50352595 =========== =================== * Number of unique alpha determinants 359 * Number of unique beta determinants 358 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 2.037716 GB ] [ VIRT MEM : 12.896706 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.607418 s ] [ CPU TIME: 2448.571753 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 2.037716 GB ] [ VIRT MEM : 12.896706 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.608253 s ] [ CPU TIME: 2448.685200 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 2.037716 GB ] [ VIRT MEM : 12.896706 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.609114 s ] [ CPU TIME: 2448.794700 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 2.037716 GB ] [ VIRT MEM : 12.896706 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.609876 s ] [ CPU TIME: 2448.891839 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 2.037716 GB ] [ VIRT MEM : 12.896706 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.611102 s ] [ CPU TIME: 2449.047657 s ] <<<<< .. .. >>>>> [ RES MEM : 2.037891 GB ] [ VIRT MEM : 12.896706 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.611397 s ] [ CPU TIME: 2449.084252 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) 0.3820836544036865E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -231.0228596189 0.014669 0.156E-01 1 -231.0813663939 0.017826 0.194E-03 2 -231.0820831327 0.018361 0.642E-05 3 -231.0821071286 0.018514 0.276E-06 4 -231.0821081048 0.018565 0.136E-07 5 -231.0821081537 0.018579 0.463E-09 6 -231.0821081555 0.018579 0.196E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.039299 GB ] [ VIRT MEM : 12.897762 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.628627 s ] [ CPU TIME: 2451.287779 s ] <<<<< .. .. >>>>> [ RES MEM : 2.039299 GB ] [ VIRT MEM : 12.897762 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.628887 s ] [ CPU TIME: 2451.323171 s ] <<<<< .. * Energy of state 1 -231.0821081554597 * S^2 of state 1 0.1857928902471709E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.039303 GB ] [ VIRT MEM : 12.897762 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.018018 s ] [ CPU TIME: 2493.231000 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 49 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.039303 GB ] [ VIRT MEM : 12.897762 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.024991 s ] [ CPU TIME: 2494.119443 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 * PT2 Energy denominator -231.0821081554597 .. >>>>> [ RES MEM : 2.039303 GB ] [ VIRT MEM : 12.897762 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.029094 s ] [ CPU TIME: 2494.644808 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 49 .. >>>>> [ RES MEM : 2.039303 GB ] [ VIRT MEM : 12.897762 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.035445 s ] [ CPU TIME: 2495.453504 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) 0.3701539188623428E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -231.409511 0.199E-03 1.456436 0.638E-03 0.079305 0.480E-04 1.7286 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 7.931412924891121E-002 ------- .. >>>>> [ RES MEM : 2.055740 GB ] [ VIRT MEM : 12.913403 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.395111 s ] [ CPU TIME: 2773.024174 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 49 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.055740 GB ] [ VIRT MEM : 12.913403 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.402408 s ] [ CPU TIME: 2773.963668 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5425865314094266 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.08210816 # PT2 -0.32743512 0.00007020 # rPT2 -0.30337333 0.00006504 # # E+PT2 -231.40954327 0.00007020 # E+rPT2 -231.38548148 0.00006504 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 1.857928902471709E-002 E = -231.082108155460 Variance = 1.45646170805796 +/- 4.067685631681504E-004 PT norm = 0.281627642906216 +/- 3.006581257917732E-005 PT2 = -0.327435118645291 +/- 7.019561266489694E-005 rPT2 = -0.303373327349241 +/- 6.503724056104563E-005 E+PT2 = -231.409543274105 +/- 7.019561266489694E-005 E+rPT2 = -231.385481482809 +/- 6.503724056104563E-005 ----- Energy components ================= State 1 --------- Vnn = 203.879818464995 Ven = -945.254926730094 Vee = 279.245632613410 Vecp = 0.000000000000000E+000 T = 231.047367496230 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3472 -231.49264936 -0.3873 -231.49175721 -0.4258 -231.48373207 -0.4482 -231.48507236 -0.4754 -231.48599783 -0.4963 -231.49254446 -0.5193 -231.49801044 =========== =================== * Number of unique alpha determinants 649 * Number of unique beta determinants 649 .. >>>>> [ RES MEM : 2.058636 GB ] [ VIRT MEM : 12.913403 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.486191 s ] [ CPU TIME: 2784.697207 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) 0.7135935127735138E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -231.0821081555 0.018579 0.152E-01 1 -231.1376229873 0.019209 0.273E-03 2 -231.1385262071 0.019057 0.171E-04 3 -231.1385823378 0.019217 0.174E-05 4 -231.1385858822 0.019267 0.127E-06 5 -231.1385861435 0.019285 0.600E-08 6 -231.1385861603 0.019285 0.323E-09 7 -231.1385861615 0.019285 0.191E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.061016 GB ] [ VIRT MEM : 12.914627 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.509660 s ] [ CPU TIME: 2787.725575 s ] <<<<< .. .. >>>>> [ RES MEM : 2.061016 GB ] [ VIRT MEM : 12.914627 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.509937 s ] [ CPU TIME: 2787.764671 s ] <<<<< .. * Energy of state 1 -231.1385861614631 * S^2 of state 1 0.1928486980669212E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.061272 GB ] [ VIRT MEM : 12.914627 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.786741 s ] [ CPU TIME: 2818.884548 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 64 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.061272 GB ] [ VIRT MEM : 12.914627 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.792488 s ] [ CPU TIME: 2819.618683 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 * PT2 Energy denominator -231.1385861614631 .. >>>>> [ RES MEM : 2.061272 GB ] [ VIRT MEM : 12.914627 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.794458 s ] [ CPU TIME: 2819.870189 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 64 .. >>>>> [ RES MEM : 2.061272 GB ] [ VIRT MEM : 12.914627 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.799599 s ] [ CPU TIME: 2820.526689 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) 0.6156947165727615E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -231.421124 0.477E-03 1.328603 0.382E-02 0.065213 0.700E-04 2.8109 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 6.520458617300558E-002 ------- .. >>>>> [ RES MEM : 2.104889 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.272238 s ] [ CPU TIME: 3237.512236 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 64 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.104889 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.277245 s ] [ CPU TIME: 3238.152459 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6108350509038225 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.13858616 # PT2 -0.28254798 0.00017847 # rPT2 -0.26525231 0.00016755 # # E+PT2 -231.42113414 0.00017847 # E+rPT2 -231.40383847 0.00016755 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 1.928486980669212E-002 E = -231.138586161463 Variance = 1.32909560611110 +/- 1.452414508672895E-003 PT norm = 0.255351886957989 +/- 4.499352640839738E-005 PT2 = -0.282547980264622 +/- 1.784706433500614E-004 rPT2 = -0.265252312966227 +/- 1.675458833605464E-004 E+PT2 = -231.421134141728 +/- 1.784706433500614E-004 E+rPT2 = -231.403838474429 +/- 1.675458833605464E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818464995 Ven = -945.257731400618 Vee = 279.166877815337 Vecp = 0.000000000000000E+000 T = 231.072448958823 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3034 -231.53156945 -0.3472 -231.51205889 -0.3873 -231.50482861 -0.4258 -231.49631865 -0.4482 -231.49505384 -0.4754 -231.49417915 -0.4963 -231.49766473 =========== =================== * Number of unique alpha determinants 1149 * Number of unique beta determinants 1149 .. >>>>> [ RES MEM : 2.108688 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.347253 s ] [ CPU TIME: 3247.046727 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) 0.1334621757268906E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -231.1385861615 0.019285 0.157E-01 1 -231.2001765003 0.017007 0.352E-03 2 -231.2014729890 0.017245 0.552E-04 3 -231.2015629061 0.017051 0.699E-05 4 -231.2015735283 0.017087 0.346E-06 5 -231.2015745739 0.017088 0.218E-07 6 -231.2015746662 0.017092 0.156E-08 7 -231.2015746725 0.017094 0.103E-09 8 -231.2015746729 0.017094 0.605E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.114868 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.392751 s ] [ CPU TIME: 3252.860818 s ] <<<<< .. .. >>>>> [ RES MEM : 2.114868 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.393032 s ] [ CPU TIME: 3252.902487 s ] <<<<< .. * Energy of state 1 -231.2015746728962 * S^2 of state 1 0.1709416228000107E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.114967 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.645639 s ] [ CPU TIME: 3283.261801 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 81 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.114967 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.650473 s ] [ CPU TIME: 3283.879413 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 * PT2 Energy denominator -231.2015746728962 .. >>>>> [ RES MEM : 2.114967 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.653200 s ] [ CPU TIME: 3284.229303 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 81 .. >>>>> [ RES MEM : 2.114967 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.656476 s ] [ CPU TIME: 3284.647324 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) 0.1106772437691688 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -231.435817 0.740E-03 1.178501 0.707E-02 0.051116 0.749E-04 5.1914 25 -231.435883 0.178E-03 1.178925 0.131E-02 0.051128 0.259E-04 6.3439 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 5.115208252906266E-002 ------- .. >>>>> [ RES MEM : 2.224010 GB ] [ VIRT MEM : 13.067276 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.699202 s ] [ CPU TIME: 4183.024222 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 81 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.224010 GB ] [ VIRT MEM : 13.067276 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.703505 s ] [ CPU TIME: 4183.581476 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6824080861356081 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.20157467 # PT2 -0.23449047 0.00014594 # rPT2 -0.22307949 0.00013883 # # E+PT2 -231.43606514 0.00014594 # E+rPT2 -231.42465416 0.00013883 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 1.709416228000107E-002 E = -231.201574672896 Variance = 1.18035592263191 +/- 1.021371638326638E-003 PT norm = 0.226168261542292 +/- 4.956222634468170E-005 PT2 = -0.234490469376410 +/- 1.459354412950195E-004 rPT2 = -0.223079488947239 +/- 1.388338031390283E-004 E+PT2 = -231.436065142273 +/- 1.459354412950195E-004 E+rPT2 = -231.424654161843 +/- 1.388338031390283E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818464995 Ven = -945.249408323339 Vee = 279.074306475320 Vecp = 0.000000000000000E+000 T = 231.093708710129 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2653 -231.53476187 -0.3034 -231.53343348 -0.3472 -231.52230513 -0.3873 -231.51511439 -0.4258 -231.50733143 -0.4482 -231.50486839 -0.4754 -231.50302099 =========== =================== * Number of unique alpha determinants 2118 * Number of unique beta determinants 2118 .. >>>>> [ RES MEM : 2.226208 GB ] [ VIRT MEM : 13.067276 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.772864 s ] [ CPU TIME: 4192.448789 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) 0.2560406550765038E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -231.2015746729 0.017094 0.150E-01 1 -231.2601672046 0.014664 0.335E-03 2 -231.2614439151 0.015429 0.299E-04 3 -231.2615234617 0.015402 0.557E-05 4 -231.2615326465 0.015407 0.314E-06 5 -231.2615335980 0.015400 0.157E-07 6 -231.2615336614 0.015398 0.118E-08 7 -231.2615336663 0.015398 0.101E-09 8 -231.2615336667 0.015399 0.906E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.235065 GB ] [ VIRT MEM : 13.079517 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.865926 s ] [ CPU TIME: 4204.359856 s ] <<<<< .. .. >>>>> [ RES MEM : 2.232098 GB ] [ VIRT MEM : 13.074623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.866737 s ] [ CPU TIME: 4204.467318 s ] <<<<< .. * Energy of state 1 -231.2615336666927 * S^2 of state 1 0.1539853723915810E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.225883 GB ] [ VIRT MEM : 13.071186 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.270349 s ] [ CPU TIME: 4252.504795 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 97 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.225883 GB ] [ VIRT MEM : 13.071186 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.274784 s ] [ CPU TIME: 4253.073909 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * PT2 Energy denominator -231.2615336666927 .. >>>>> [ RES MEM : 2.225723 GB ] [ VIRT MEM : 13.070896 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.278463 s ] [ CPU TIME: 4253.545835 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 97 .. >>>>> [ RES MEM : 2.225723 GB ] [ VIRT MEM : 13.070896 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.279973 s ] [ CPU TIME: 4253.739411 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * Number of tasks 10589 * Number of fragmented tasks 349 * Number of threads for PT2 128 * Memory (Gb) 0.2089585691690445 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -231.452614 0.747E-03 1.048393 0.680E-02 0.038463 0.751E-04 5.4318 14 -231.452962 0.307E-03 1.052751 0.254E-02 0.038478 0.387E-04 6.4985 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 3.848078861747734E-002 ------- .. >>>>> [ RES MEM : 2.463699 GB ] [ VIRT MEM : 13.306065 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45.811130 s ] [ CPU TIME: 5214.665230 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 97 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.463699 GB ] [ VIRT MEM : 13.306065 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45.812798 s ] [ CPU TIME: 5214.882015 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7452351629418916 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.26153367 # PT2 -0.19145467 0.00026891 # rPT2 -0.18436034 0.00025895 # # E+PT2 -231.45298833 0.00026891 # E+rPT2 -231.44589400 0.00025895 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 1.539853723915810E-002 E = -231.261533666693 Variance = 1.05302525299328 +/- 2.164569060712081E-003 PT norm = 0.196165207459114 +/- 8.838103435388797E-005 PT2 = -0.191454666334043 +/- 2.689146009880976E-004 rPT2 = -0.184360335244069 +/- 2.589500007468620E-004 E+PT2 = -231.452988333027 +/- 2.689146009880976E-004 E+rPT2 = -231.445894001937 +/- 2.589500007468620E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818464995 Ven = -945.295262020444 Vee = 279.024327423386 Vecp = 0.000000000000000E+000 T = 231.129582465370 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2231 -231.54702700 -0.2653 -231.54128499 -0.3034 -231.53846269 -0.3472 -231.53031120 -0.3873 -231.52384266 -0.4258 -231.51692725 -0.4482 -231.51398653 =========== =================== * Number of unique alpha determinants 4003 * Number of unique beta determinants 4003 .. >>>>> [ RES MEM : 2.466022 GB ] [ VIRT MEM : 13.302155 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45.902642 s ] [ CPU TIME: 5226.321626 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) 0.4984156787395477E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -231.2615336667 0.015399 0.123E-01 1 -231.3123156431 0.009591 0.370E-03 2 -231.3135065777 0.009905 0.521E-04 3 -231.3135914392 0.009852 0.562E-05 4 -231.3136013405 0.009872 0.382E-06 5 -231.3136026309 0.009886 0.358E-07 6 -231.3136027888 0.009895 0.428E-08 7 -231.3136028074 0.009898 0.523E-09 8 -231.3136028096 0.009899 0.676E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.483341 GB ] [ VIRT MEM : 13.328541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.095439 s ] [ CPU TIME: 5250.998689 s ] <<<<< .. .. >>>>> [ RES MEM : 2.474167 GB ] [ VIRT MEM : 13.312901 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.097209 s ] [ CPU TIME: 5251.230732 s ] <<<<< .. * Energy of state 1 -231.3136028096218 * S^2 of state 1 0.9898789335745235E-02 * Saved determinants 20480 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.465252 GB ] [ VIRT MEM : 13.306065 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.318322 s ] [ CPU TIME: 5274.354714 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.465252 GB ] [ VIRT MEM : 13.306065 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.324284 s ] [ CPU TIME: 5275.119494 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * PT2 Energy denominator -231.3136028096218 .. >>>>> [ RES MEM : 2.466801 GB ] [ VIRT MEM : 13.307121 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.330429 s ] [ CPU TIME: 5275.908121 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.463116 GB ] [ VIRT MEM : 13.303387 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.332046 s ] [ CPU TIME: 5276.116590 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * Number of tasks 21158 * Number of fragmented tasks 339 * Number of threads for PT2 128 * Memory (Gb) 0.4054540380835533 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -231.468277 0.682E-03 0.931363 0.557E-02 0.028317 0.942E-04 7.4980 18 -231.468729 0.241E-03 0.935942 0.221E-02 0.028356 0.269E-04 8.9297 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.834633263075720E-002 ------- .. >>>>> [ RES MEM : 2.884869 GB ] [ VIRT MEM : 13.712921 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56.326169 s ] [ CPU TIME: 6551.110154 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.884869 GB ] [ VIRT MEM : 13.712921 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56.327493 s ] [ CPU TIME: 6551.282089 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7968674738121384 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.31360281 # PT2 -0.15501837 0.00019588 # rPT2 -0.15074529 0.00019048 # # E+PT2 -231.46862118 0.00019588 # E+rPT2 -231.46434810 0.00019048 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 9.898789335745235E-003 E = -231.313602809622 Variance = 0.934853723510092 +/- 1.878090492472405E-003 PT norm = 0.168363691545289 +/- 6.306479676507353E-005 PT2 = -0.155018365384699 +/- 1.958768793684462E-004 rPT2 = -0.150745289272462 +/- 1.904775396702646E-004 E+PT2 = -231.468621175007 +/- 1.958768793684462E-004 E+rPT2 = -231.464348098894 +/- 1.904775396702646E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818464995 Ven = -945.283307924662 Vee = 278.949453593008 Vecp = 0.000000000000000E+000 T = 231.140433057038 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1844 -231.54710474 -0.2231 -231.54706727 -0.2653 -231.54376127 -0.3034 -231.54134986 -0.3472 -231.53527301 -0.3873 -231.52984896 -0.4258 -231.52394485 =========== =================== * Number of unique alpha determinants 7672 * Number of unique beta determinants 7672 .. >>>>> [ RES MEM : 2.884037 GB ] [ VIRT MEM : 13.709011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56.978049 s ] [ CPU TIME: 6630.139176 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) 0.9778643026947975E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -231.3136028096 0.009899 0.860E-02 1 -231.3510462446 0.006227 0.310E-03 2 -231.3520373061 0.006360 0.565E-04 3 -231.3521227513 0.006327 0.605E-05 4 -231.3521351772 0.006318 0.377E-06 5 -231.3521367190 0.006308 0.478E-07 6 -231.3521369421 0.006303 0.779E-08 7 -231.3521369792 0.006300 0.118E-08 8 -231.3521369847 0.006300 0.158E-09 9 -231.3521369854 0.006299 0.207E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.918015 GB ] [ VIRT MEM : 13.762733 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57.563994 s ] [ CPU TIME: 6705.138932 s ] <<<<< .. .. >>>>> [ RES MEM : 2.897888 GB ] [ VIRT MEM : 13.730499 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57.567035 s ] [ CPU TIME: 6705.531781 s ] <<<<< .. * Energy of state 1 -231.3521369854407 * S^2 of state 1 0.6299205891595883E-02 * Saved determinants 40960 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.878098 GB ] [ VIRT MEM : 13.709892 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.904777 s ] [ CPU TIME: 6876.463301 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.878307 GB ] [ VIRT MEM : 13.709892 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.917403 s ] [ CPU TIME: 6877.749040 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * PT2 Energy denominator -231.3521369854407 .. >>>>> [ RES MEM : 2.879227 GB ] [ VIRT MEM : 13.709892 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.929339 s ] [ CPU TIME: 6879.275645 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.879227 GB ] [ VIRT MEM : 13.709892 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.930769 s ] [ CPU TIME: 6879.462775 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * Number of tasks 48365 * Number of fragmented tasks 6259 * Number of threads for PT2 128 * Memory (Gb) 0.7984447970986366 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -231.483248 0.449E-03 0.860133 0.438E-02 0.021746 0.505E-04 9.5017 14 -231.482649 0.487E-03 0.854599 0.389E-02 0.021684 0.658E-04 10.9265 18 -231.482723 0.439E-03 0.855008 0.338E-02 0.021696 0.612E-04 12.3401 20 -231.482575 0.407E-03 0.854225 0.308E-02 0.021672 0.577E-04 13.5955 24 -231.482598 0.369E-03 0.854706 0.286E-02 0.021670 0.506E-04 14.9392 27 -231.482584 0.318E-03 0.854428 0.246E-02 0.021671 0.448E-04 16.1489 29 -231.482587 0.309E-03 0.854284 0.235E-02 0.021674 0.442E-04 17.2557 32 -231.482495 0.285E-03 0.853279 0.219E-02 0.021666 0.405E-04 18.7184 35 -231.482505 0.271E-03 0.853783 0.209E-02 0.021661 0.386E-04 19.9663 39 -231.482410 0.228E-03 0.852594 0.177E-02 0.021658 0.332E-04 21.0873 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.165315391352535E-002 ------- .. >>>>> [ RES MEM : 3.441296 GB ] [ VIRT MEM : 14.270493 GB ] <<<<< .. .. >>>>> [ WALL TIME: 83.849487 s ] [ CPU TIME: 9677.099875 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.441296 GB ] [ VIRT MEM : 14.270493 GB ] <<<<< .. .. >>>>> [ WALL TIME: 83.850916 s ] [ CPU TIME: 9677.285845 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8316884486420516 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.35213699 # PT2 -0.13023354 0.00022576 # rPT2 -0.12747334 0.00022097 # # E+PT2 -231.48237053 0.00022576 # E+rPT2 -231.47961033 0.00022097 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 6.299205891595883E-003 E = -231.352136985441 Variance = 0.852248105515171 +/- 1.758584449884381E-003 PT norm = 0.147150106739769 +/- 1.111163330258252E-004 PT2 = -0.130233543409971 +/- 2.257553206477941E-004 rPT2 = -0.127473343483648 +/- 2.209706100186937E-004 E+PT2 = -231.482370528851 +/- 2.257553206477941E-004 E+rPT2 = -231.479610328924 +/- 2.209706100186937E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818464995 Ven = -945.288520415524 Vee = 278.902569812440 Vecp = 0.000000000000000E+000 T = 231.153995152649 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1507 -231.56321002 -0.1844 -231.55419528 -0.2231 -231.55130752 -0.2653 -231.54774565 -0.3034 -231.54513973 -0.3472 -231.53995088 -0.3873 -231.53513100 =========== =================== * Number of unique alpha determinants 14915 * Number of unique beta determinants 14915 .. >>>>> [ RES MEM : 3.448135 GB ] [ VIRT MEM : 14.270493 GB ] <<<<< .. .. >>>>> [ WALL TIME: 84.203560 s ] [ CPU TIME: 9722.241091 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) 0.1931775063276291 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -231.3521369854 0.006299 0.579E-02 1 -231.3793785734 0.004252 0.285E-03 2 -231.3801021183 0.004398 0.539E-04 3 -231.3801794448 0.004408 0.375E-05 4 -231.3801898793 0.004408 0.283E-06 5 -231.3801911806 0.004403 0.426E-07 6 -231.3801913762 0.004402 0.755E-08 7 -231.3801914125 0.004401 0.133E-08 8 -231.3801914185 0.004401 0.201E-09 9 -231.3801914194 0.004401 0.303E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.545650 GB ] [ VIRT MEM : 14.377926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85.778914 s ] [ CPU TIME: 9923.207010 s ] <<<<< .. .. >>>>> [ RES MEM : 3.505394 GB ] [ VIRT MEM : 14.313465 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85.784893 s ] [ CPU TIME: 9923.974213 s ] <<<<< .. * Energy of state 1 -231.3801914194252 * S^2 of state 1 0.4400521242669662E-02 * Saved determinants 81920 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.464844 GB ] [ VIRT MEM : 14.270493 GB ] <<<<< .. .. >>>>> [ WALL TIME: 86.601057 s ] [ CPU TIME: 10000.435365 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.465294 GB ] [ VIRT MEM : 14.270493 GB ] <<<<< .. .. >>>>> [ WALL TIME: 86.619486 s ] [ CPU TIME: 10002.795362 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * PT2 Energy denominator -231.3801914194252 .. >>>>> [ RES MEM : 3.476692 GB ] [ VIRT MEM : 14.280281 GB ] <<<<< .. .. >>>>> [ WALL TIME: 86.639209 s ] [ CPU TIME: 10005.319334 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.476692 GB ] [ VIRT MEM : 14.280281 GB ] <<<<< .. .. >>>>> [ WALL TIME: 86.640793 s ] [ CPU TIME: 10005.523908 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * Number of tasks 100216 * Number of fragmented tasks 7909 * Number of threads for PT2 128 * Memory (Gb) 1.584426315128803 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -231.493619 0.140E-02 0.790514 0.111E-01 0.017375 0.203E-03 10.6246 6 -231.493014 0.923E-03 0.784801 0.740E-02 0.017303 0.125E-03 11.6310 7 -231.493149 0.775E-03 0.785305 0.620E-02 0.017329 0.106E-03 13.0100 8 -231.493213 0.670E-03 0.785560 0.534E-02 0.017347 0.926E-04 14.3193 9 -231.493585 0.703E-03 0.789303 0.608E-02 0.017383 0.899E-04 15.6338 12 -231.493368 0.620E-03 0.787981 0.527E-02 0.017347 0.811E-04 17.8815 14 -231.493662 0.515E-03 0.791715 0.483E-02 0.017366 0.632E-04 19.4179 15 -231.493537 0.512E-03 0.790754 0.471E-02 0.017346 0.642E-04 20.4413 18 -231.493425 0.463E-03 0.789791 0.428E-02 0.017334 0.566E-04 21.7353 19 -231.493437 0.437E-03 0.790014 0.405E-02 0.017333 0.535E-04 22.9313 21 -231.493453 0.422E-03 0.789672 0.392E-02 0.017345 0.507E-04 24.3962 23 -231.493464 0.381E-03 0.789676 0.353E-02 0.017349 0.468E-04 25.6266 25 -231.493408 0.352E-03 0.788869 0.329E-02 0.017347 0.430E-04 26.8135 27 -231.493449 0.326E-03 0.789224 0.305E-02 0.017351 0.399E-04 28.2434 28 -231.493404 0.331E-03 0.789070 0.303E-02 0.017340 0.407E-04 29.5008 30 -231.493208 0.317E-03 0.787275 0.295E-02 0.017318 0.384E-04 31.2510 32 -231.493197 0.310E-03 0.787081 0.289E-02 0.017318 0.371E-04 32.5655 34 -231.493174 0.306E-03 0.786754 0.281E-02 0.017316 0.367E-04 34.0626 36 -231.493195 0.319E-03 0.787034 0.290E-02 0.017317 0.381E-04 35.0680 39 -231.493041 0.299E-03 0.786038 0.272E-02 0.017293 0.358E-04 36.3789 41 -231.493014 0.311E-03 0.785691 0.283E-02 0.017292 0.366E-04 37.5758 42 -231.493043 0.268E-03 0.785953 0.251E-02 0.017295 0.309E-04 38.5939 45 -231.493068 0.255E-03 0.785829 0.241E-02 0.017305 0.289E-04 40.1008 48 -231.493123 0.253E-03 0.786375 0.236E-02 0.017310 0.291E-04 41.4463 50 -231.493132 0.229E-03 0.786448 0.219E-02 0.017311 0.261E-04 42.6455 52 -231.493099 0.205E-03 0.786148 0.196E-02 0.017308 0.234E-04 43.7345 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.730244998877907E-002 ------- .. >>>>> [ RES MEM : 4.906170 GB ] [ VIRT MEM : 15.693188 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.540702 s ] [ CPU TIME: 15733.561294 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.906170 GB ] [ VIRT MEM : 15.693188 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.542852 s ] [ CPU TIME: 15733.839227 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8557067930200494 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.38019142 # PT2 -0.11286559 0.00019431 # rPT2 -0.11094596 0.00019100 # # E+PT2 -231.49305701 0.00019431 # E+rPT2 -231.49113737 0.00019100 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 4.400521242669662E-003 E = -231.380191419425 Variance = 0.785828949676433 +/- 1.873035149691658E-003 PT norm = 0.131538777509824 +/- 8.422757042942346E-005 PT2 = -0.112865591986372 +/- 1.943053709259371E-004 rPT2 = -0.110945955146001 +/- 1.910005927225283E-004 E+PT2 = -231.493057011412 +/- 1.943053709259371E-004 E+rPT2 = -231.491137374571 +/- 1.910005927225283E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818464995 Ven = -945.310611022754 Vee = 278.865980754760 Vecp = 0.000000000000000E+000 T = 231.184620383575 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1275 -231.56851676 -0.1507 -231.56553521 -0.1844 -231.55838849 -0.2231 -231.55481537 -0.2653 -231.55117679 -0.3034 -231.54848327 -0.3472 -231.54383743 =========== =================== * Number of unique alpha determinants 27745 * Number of unique beta determinants 27745 .. >>>>> [ RES MEM : 4.901070 GB ] [ VIRT MEM : 15.685276 GB ] <<<<< .. .. >>>>> [ WALL TIME: 132.433080 s ] [ CPU TIME: 15847.625619 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) 0.3752674236893654 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -231.3801914194 0.004401 0.384E-02 1 -231.4002734937 0.003091 0.268E-03 2 -231.4008124789 0.003173 0.472E-04 3 -231.4008910656 0.003186 0.344E-05 4 -231.4009027890 0.003182 0.387E-06 5 -231.4009048853 0.003185 0.959E-07 6 -231.4009054004 0.003187 0.236E-07 7 -231.4009055171 0.003187 0.378E-08 8 -231.4009055341 0.003188 0.514E-09 9 -231.4009055365 0.003188 0.785E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.940472 GB ] [ VIRT MEM : 15.790749 GB ] <<<<< .. .. >>>>> [ WALL TIME: 139.014786 s ] [ CPU TIME: 16690.602879 s ] <<<<< .. .. >>>>> [ RES MEM : 4.781776 GB ] [ VIRT MEM : 15.575893 GB ] <<<<< .. .. >>>>> [ WALL TIME: 139.031146 s ] [ CPU TIME: 16692.714102 s ] <<<<< .. * Energy of state 1 -231.4009055364552 * S^2 of state 1 0.3187581015695637E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.781254 GB ] [ VIRT MEM : 15.575893 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.337947 s ] [ CPU TIME: 16781.139683 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.781254 GB ] [ VIRT MEM : 15.575893 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.376123 s ] [ CPU TIME: 16786.026621 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * PT2 Energy denominator -231.4009055364552 .. >>>>> [ RES MEM : 4.798344 GB ] [ VIRT MEM : 15.594398 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.410119 s ] [ CPU TIME: 16790.375575 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.798363 GB ] [ VIRT MEM : 15.594398 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.412849 s ] [ CPU TIME: 16790.725333 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * Number of tasks 197193 * Number of fragmented tasks 9250 * Number of threads for PT2 128 * Memory (Gb) 3.156389351189136 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -231.500355 0.111E-02 0.719613 0.610E-02 0.014430 0.197E-03 16.4675 4 -231.500642 0.807E-03 0.722809 0.539E-02 0.014451 0.134E-03 20.2633 5 -231.501066 0.770E-03 0.726704 0.581E-02 0.014497 0.117E-03 23.5765 6 -231.501564 0.812E-03 0.731625 0.699E-02 0.014556 0.112E-03 26.8175 7 -231.501913 0.737E-03 0.735060 0.666E-02 0.014597 0.984E-04 29.5741 8 -231.501583 0.721E-03 0.730877 0.719E-02 0.014583 0.861E-04 32.5316 9 -231.501375 0.668E-03 0.729129 0.656E-02 0.014553 0.815E-04 35.7736 11 -231.501520 0.550E-03 0.731326 0.553E-02 0.014558 0.660E-04 37.6097 12 -231.501630 0.513E-03 0.732965 0.531E-02 0.014558 0.601E-04 39.4866 13 -231.501681 0.490E-03 0.732595 0.506E-02 0.014577 0.556E-04 41.0402 14 -231.501546 0.522E-03 0.731703 0.521E-02 0.014555 0.604E-04 42.9394 15 -231.501760 0.516E-03 0.733481 0.513E-02 0.014582 0.606E-04 44.6758 18 -231.501422 0.487E-03 0.730638 0.464E-02 0.014536 0.604E-04 47.8199 19 -231.501330 0.470E-03 0.729512 0.453E-02 0.014531 0.573E-04 50.3185 20 -231.501308 0.428E-03 0.729150 0.419E-02 0.014531 0.518E-04 52.2306 22 -231.501289 0.401E-03 0.729022 0.391E-02 0.014529 0.480E-04 54.1515 24 -231.501360 0.398E-03 0.729213 0.390E-02 0.014545 0.454E-04 56.3727 26 -231.501417 0.366E-03 0.729584 0.338E-02 0.014554 0.438E-04 58.2441 27 -231.501394 0.352E-03 0.729180 0.328E-02 0.014555 0.422E-04 60.4965 28 -231.501381 0.340E-03 0.729259 0.316E-02 0.014550 0.410E-04 62.6828 29 -231.501453 0.336E-03 0.730066 0.315E-02 0.014556 0.400E-04 64.5129 30 -231.501454 0.307E-03 0.729974 0.293E-02 0.014558 0.365E-04 66.6172 32 -231.501515 0.291E-03 0.730356 0.277E-02 0.014568 0.348E-04 69.0741 33 -231.501542 0.290E-03 0.730587 0.268E-02 0.014571 0.354E-04 70.8550 34 -231.501563 0.282E-03 0.730645 0.260E-02 0.014575 0.346E-04 72.8040 36 -231.501568 0.265E-03 0.730870 0.256E-02 0.014573 0.307E-04 74.4066 38 -231.501567 0.260E-03 0.730913 0.249E-02 0.014570 0.310E-04 76.1264 40 -231.501639 0.253E-03 0.731800 0.247E-02 0.014574 0.296E-04 77.9127 41 -231.501552 0.230E-03 0.731019 0.222E-02 0.014564 0.270E-04 79.0764 42 -231.501549 0.225E-03 0.730890 0.217E-02 0.014565 0.264E-04 80.8464 43 -231.501605 0.227E-03 0.731442 0.219E-02 0.014571 0.264E-04 82.7060 45 -231.501561 0.220E-03 0.731272 0.208E-02 0.014561 0.271E-04 84.4217 47 -231.501498 0.218E-03 0.730575 0.208E-02 0.014557 0.256E-04 86.1652 49 -231.501503 0.211E-03 0.730505 0.201E-02 0.014559 0.250E-04 88.0345 50 -231.501487 0.207E-03 0.730416 0.197E-02 0.014557 0.247E-04 89.0440 52 -231.501459 0.192E-03 0.730198 0.186E-02 0.014554 0.219E-04 90.9664 54 -231.501519 0.194E-03 0.730753 0.190E-02 0.014560 0.208E-04 92.0120 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.455998706764986E-002 ------- .. >>>>> [ RES MEM : 6.846893 GB ] [ VIRT MEM : 17.659649 GB ] <<<<< .. .. >>>>> [ WALL TIME: 233.250644 s ] [ CPU TIME: 28619.202541 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 6.846893 GB ] [ VIRT MEM : 17.659649 GB ] <<<<< .. .. >>>>> [ WALL TIME: 233.259820 s ] [ CPU TIME: 28620.378177 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8725053360602816 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.40090554 # PT2 -0.10061304 0.00019353 # rPT2 -0.09916914 0.00019075 # # E+PT2 -231.50151858 0.00019353 # E+rPT2 -231.50007468 0.00019075 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 3.187581015695637E-003 E = -231.400905536455 Variance = 0.730753349750762 +/- 1.903258706256357E-003 PT norm = 0.120664771444071 +/- 8.617232868712643E-005 PT2 = -0.100613042323679 +/- 1.935257801819278E-004 rPT2 = -9.916914091445431E-002 +/- 1.907484847113567E-004 E+PT2 = -231.501518578779 +/- 1.935257801819278E-004 E+rPT2 = -231.500074677370 +/- 1.907484847113567E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818464995 Ven = -945.294419097324 Vee = 278.817079022527 Vecp = 0.000000000000000E+000 T = 231.196616073348 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1109 -231.57533312 -0.1275 -231.57144837 -0.1507 -231.56802903 -0.1844 -231.56165675 -0.2231 -231.55781337 -0.2653 -231.55414694 -0.3034 -231.55141016 =========== =================== * Number of unique alpha determinants 49151 * Number of unique beta determinants 49152 .. >>>>> [ RES MEM : 5.332844 GB ] [ VIRT MEM : 16.139492 GB ] <<<<< .. .. >>>>> [ WALL TIME: 235.243795 s ] [ CPU TIME: 28874.057310 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) 0.7171235419809818 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -231.4009055365 0.003188 0.272E-02 1 -231.4168632819 0.002649 0.268E-03 2 -231.4173089463 0.002741 0.364E-04 3 -231.4173824408 0.002770 0.323E-05 4 -231.4173956866 0.002771 0.545E-06 5 -231.4173988270 0.002777 0.152E-06 6 -231.4173996580 0.002780 0.357E-07 7 -231.4173998471 0.002780 0.612E-08 8 -231.4173998764 0.002780 0.930E-09 9 -231.4173998809 0.002780 0.159E-09 10 -231.4173998817 0.002780 0.305E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.340931 GB ] [ VIRT MEM : 16.247795 GB ] <<<<< .. .. >>>>> [ WALL TIME: 252.312027 s ] [ CPU TIME: 31059.179217 s ] <<<<< .. .. >>>>> [ RES MEM : 5.008926 GB ] [ VIRT MEM : 15.818096 GB ] <<<<< .. .. >>>>> [ WALL TIME: 252.343344 s ] [ CPU TIME: 31063.185135 s ] <<<<< .. * Energy of state 1 -231.4173998817037 * S^2 of state 1 0.2780364366971900E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.937538 GB ] [ VIRT MEM : 15.751617 GB ] <<<<< .. .. >>>>> [ WALL TIME: 254.934768 s ] [ CPU TIME: 31166.454893 s ] <<<<< .. * Number of generators 327679 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.936970 GB ] [ VIRT MEM : 15.746475 GB ] <<<<< .. .. >>>>> [ WALL TIME: 255.045154 s ] [ CPU TIME: 31180.585380 s ] <<<<< .. * Number of selectors 327679 * pt2_n_tasks_max 33 * PT2 Energy denominator -231.4173998817037 .. >>>>> [ RES MEM : 4.951332 GB ] [ VIRT MEM : 15.762486 GB ] <<<<< .. .. >>>>> [ WALL TIME: 255.180382 s ] [ CPU TIME: 31197.890571 s ] <<<<< .. * Number of generators 327679 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.951427 GB ] [ VIRT MEM : 15.762486 GB ] <<<<< .. .. >>>>> [ WALL TIME: 255.185497 s ] [ CPU TIME: 31198.548043 s ] <<<<< .. * Number of selectors 327679 * pt2_n_tasks_max 33 * Number of tasks 380595 * Number of fragmented tasks 10177 * Number of threads for PT2 128 * Memory (Gb) 6.300315388776362 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -231.511599 0.881E-03 0.711644 0.774E-02 0.013023 0.126E-03 40.1774 4 -231.510296 0.154E-02 0.700603 0.132E-01 0.012855 0.203E-03 48.8123 5 -231.510958 0.136E-02 0.704701 0.109E-01 0.012962 0.191E-03 56.1230 6 -231.510342 0.132E-02 0.698054 0.116E-01 0.012906 0.170E-03 64.1241 7 -231.510557 0.113E-02 0.700555 0.100E-01 0.012920 0.143E-03 70.0859 8 -231.510022 0.113E-02 0.695242 0.103E-01 0.012862 0.137E-03 77.2925 9 -231.509701 0.104E-02 0.692546 0.942E-02 0.012821 0.127E-03 84.4601 10 -231.509507 0.947E-03 0.690759 0.860E-02 0.012797 0.116E-03 86.5920 11 -231.509410 0.860E-03 0.690051 0.779E-02 0.012784 0.106E-03 89.7025 12 -231.509325 0.773E-03 0.689664 0.702E-02 0.012766 0.951E-04 93.8157 13 -231.509330 0.696E-03 0.689139 0.641E-02 0.012775 0.846E-04 96.2724 14 -231.509371 0.653E-03 0.689241 0.596E-02 0.012784 0.811E-04 101.0013 15 -231.509046 0.692E-03 0.686271 0.631E-02 0.012747 0.839E-04 104.6177 17 -231.509150 0.647E-03 0.686840 0.580E-02 0.012763 0.792E-04 106.8889 18 -231.509199 0.611E-03 0.686928 0.546E-02 0.012777 0.759E-04 111.3661 19 -231.508979 0.619E-03 0.685014 0.551E-02 0.012750 0.767E-04 116.6473 20 -231.509048 0.587E-03 0.685551 0.528E-02 0.012760 0.719E-04 122.2706 21 -231.509077 0.559E-03 0.685487 0.502E-02 0.012770 0.691E-04 124.0047 22 -231.509068 0.533E-03 0.685109 0.479E-02 0.012774 0.659E-04 125.4015 23 -231.508922 0.530E-03 0.683914 0.474E-02 0.012755 0.657E-04 127.1608 24 -231.508967 0.504E-03 0.684120 0.451E-02 0.012764 0.627E-04 130.4810 25 -231.509017 0.486E-03 0.684183 0.432E-02 0.012776 0.614E-04 132.5203 26 -231.509055 0.468E-03 0.684574 0.417E-02 0.012780 0.591E-04 133.6633 27 -231.509141 0.459E-03 0.685320 0.408E-02 0.012791 0.580E-04 139.2823 28 -231.509237 0.451E-03 0.686016 0.403E-02 0.012805 0.568E-04 143.8866 29 -231.509130 0.448E-03 0.685175 0.398E-02 0.012791 0.568E-04 149.2133 30 -231.509147 0.433E-03 0.685440 0.385E-02 0.012791 0.548E-04 153.4450 31 -231.509104 0.429E-03 0.684934 0.381E-02 0.012788 0.542E-04 155.3839 32 -231.509148 0.418E-03 0.685399 0.372E-02 0.012791 0.526E-04 159.9261 33 -231.509111 0.407E-03 0.684888 0.364E-02 0.012789 0.511E-04 161.7386 34 -231.509051 0.399E-03 0.684473 0.356E-02 0.012781 0.502E-04 167.1721 35 -231.509160 0.400E-03 0.685408 0.357E-02 0.012793 0.502E-04 168.7141 36 -231.509119 0.391E-03 0.685124 0.348E-02 0.012787 0.491E-04 170.5144 37 -231.509180 0.394E-03 0.686329 0.362E-02 0.012784 0.497E-04 172.3789 39 -231.509248 0.387E-03 0.687316 0.358E-02 0.012786 0.478E-04 175.1088 40 -231.509226 0.377E-03 0.687281 0.349E-02 0.012780 0.469E-04 177.2456 41 -231.509218 0.368E-03 0.686994 0.342E-02 0.012782 0.458E-04 180.8345 42 -231.509061 0.365E-03 0.685600 0.344E-02 0.012764 0.444E-04 184.4263 43 -231.509064 0.356E-03 0.685591 0.336E-02 0.012765 0.433E-04 187.6836 44 -231.509057 0.328E-03 0.685640 0.319E-02 0.012762 0.386E-04 188.8972 45 -231.509013 0.323E-03 0.685081 0.316E-02 0.012759 0.378E-04 190.5084 47 -231.508915 0.312E-03 0.684378 0.309E-02 0.012744 0.349E-04 194.9399 49 -231.508926 0.305E-03 0.684333 0.306E-02 0.012747 0.328E-04 197.8648 50 -231.508924 0.299E-03 0.684250 0.300E-02 0.012748 0.321E-04 200.2289 51 -231.508875 0.293E-03 0.683743 0.295E-02 0.012743 0.315E-04 202.0926 52 -231.508866 0.287E-03 0.683559 0.290E-02 0.012743 0.309E-04 203.5912 53 -231.508895 0.291E-03 0.683744 0.294E-02 0.012748 0.311E-04 205.4248 54 -231.508935 0.289E-03 0.684180 0.292E-02 0.012751 0.307E-04 206.7715 55 -231.508920 0.284E-03 0.683951 0.287E-02 0.012751 0.301E-04 208.3294 58 -231.508882 0.281E-03 0.683423 0.279E-02 0.012750 0.309E-04 210.6706 60 -231.508871 0.272E-03 0.683116 0.270E-02 0.012753 0.299E-04 212.5792 61 -231.508938 0.277E-03 0.683533 0.273E-02 0.012763 0.300E-04 213.7545 62 -231.508925 0.273E-03 0.683365 0.269E-02 0.012762 0.295E-04 215.8095 63 -231.508889 0.271E-03 0.682969 0.268E-02 0.012759 0.292E-04 216.9343 65 -231.508861 0.270E-03 0.682667 0.266E-02 0.012756 0.292E-04 218.2041 67 -231.508862 0.262E-03 0.682776 0.258E-02 0.012754 0.284E-04 219.4562 68 -231.508875 0.259E-03 0.682819 0.255E-02 0.012757 0.281E-04 221.1535 69 -231.508829 0.259E-03 0.682349 0.255E-02 0.012752 0.280E-04 222.1850 71 -231.508850 0.251E-03 0.682650 0.246E-02 0.012753 0.273E-04 224.6140 73 -231.508835 0.245E-03 0.682617 0.241E-02 0.012750 0.267E-04 226.1570 74 -231.508845 0.242E-03 0.682722 0.238E-02 0.012751 0.263E-04 228.0362 76 -231.508838 0.236E-03 0.682607 0.232E-02 0.012751 0.257E-04 229.8902 77 -231.508838 0.233E-03 0.682642 0.229E-02 0.012751 0.253E-04 231.8923 78 -231.508779 0.241E-03 0.682046 0.234E-02 0.012745 0.264E-04 233.2320 79 -231.508760 0.239E-03 0.681826 0.232E-02 0.012744 0.261E-04 234.3675 80 -231.508748 0.236E-03 0.681733 0.229E-02 0.012743 0.258E-04 235.6706 82 -231.508749 0.230E-03 0.681669 0.224E-02 0.012744 0.252E-04 238.4991 84 -231.508793 0.228E-03 0.682038 0.221E-02 0.012749 0.249E-04 239.7266 86 -231.508838 0.219E-03 0.682499 0.216E-02 0.012753 0.235E-04 242.5570 87 -231.508834 0.217E-03 0.682429 0.214E-02 0.012753 0.232E-04 244.3807 89 -231.508897 0.219E-03 0.683009 0.215E-02 0.012760 0.236E-04 245.5486 90 -231.508902 0.217E-03 0.683042 0.213E-02 0.012761 0.233E-04 246.7769 91 -231.508892 0.215E-03 0.682933 0.211E-02 0.012760 0.231E-04 248.0873 93 -231.508864 0.211E-03 0.682713 0.207E-02 0.012757 0.227E-04 250.2574 95 -231.508851 0.208E-03 0.682570 0.203E-02 0.012755 0.226E-04 251.9451 96 -231.508855 0.206E-03 0.682677 0.202E-02 0.012755 0.224E-04 253.1225 97 -231.508876 0.205E-03 0.682876 0.201E-02 0.012757 0.223E-04 255.0260 100 -231.508856 0.200E-03 0.682638 0.196E-02 0.012756 0.218E-04 256.5290 101 -231.508864 0.194E-03 0.682633 0.190E-02 0.012758 0.214E-04 257.6293 103 -231.508846 0.191E-03 0.682385 0.187E-02 0.012757 0.211E-04 258.8568 104 -231.508837 0.190E-03 0.682262 0.186E-02 0.012757 0.209E-04 260.6618 105 -231.508840 0.188E-03 0.682272 0.184E-02 0.012757 0.207E-04 262.1901 107 -231.508804 0.186E-03 0.681942 0.182E-02 0.012753 0.206E-04 263.5574 110 -231.508764 0.183E-03 0.681724 0.179E-02 0.012746 0.199E-04 265.6590 111 -231.508772 0.181E-03 0.681782 0.177E-02 0.012748 0.197E-04 267.7630 113 -231.508783 0.179E-03 0.681894 0.176E-02 0.012749 0.195E-04 269.8148 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.274882763185430E-002 ------- .. >>>>> [ RES MEM : 7.645088 GB ] [ VIRT MEM : 19.051933 GB ] <<<<< .. .. >>>>> [ WALL TIME: 526.455049 s ] [ CPU TIME: 65776.779751 s ] <<<<< .. * Number of generators 327679 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 7.645088 GB ] [ VIRT MEM : 19.051933 GB ] <<<<< .. .. >>>>> [ WALL TIME: 526.462436 s ] [ CPU TIME: 65777.722665 s ] <<<<< .. * Number of selectors 327679 * pt2_n_tasks_max 33 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8851106823162912 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.41739988 # PT2 -0.09138300 0.00017932 # rPT2 -0.09023264 0.00017706 # # E+PT2 -231.50878289 0.00017932 # E+rPT2 -231.50763253 0.00017706 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 2.780364366971900E-003 E = -231.417399881704 Variance = 0.681893812892007 +/- 1.758018884256911E-003 PT norm = 0.112910706453614 +/- 8.631970456861191E-005 PT2 = -9.138300418515734E-002 +/- 1.793158161217635E-004 rPT2 = -9.023264376305562E-002 +/- 1.770585274742444E-004 E+PT2 = -231.508782885889 +/- 1.793158161217635E-004 E+rPT2 = -231.507632525467 +/- 1.770585274742444E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818464995 Ven = -945.280234587096 Vee = 278.770078635533 Vecp = 0.000000000000000E+000 T = 231.212937604865 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0992 -231.58394482 -0.1109 -231.57914893 -0.1275 -231.57469969 -0.1507 -231.57077850 -0.1844 -231.56467312 -0.2231 -231.56061866 -0.2653 -231.55689991 =========== =================== * Number of unique alpha determinants 85295 * Number of unique beta determinants 85299 .. >>>>> [ RES MEM : 4.199837 GB ] [ VIRT MEM : 14.970947 GB ] <<<<< .. .. >>>>> [ WALL TIME: 530.906121 s ] [ CPU TIME: 66333.140034 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) 1.365841135382652 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -231.4173998817 0.002780 0.217E-02 1 -231.4312530051 0.002584 0.250E-03 2 -231.4316267611 0.002704 0.279E-04 3 -231.4316931349 0.002759 0.289E-05 4 -231.4317073192 0.002773 0.642E-06 5 -231.4317112892 0.002783 0.193E-06 6 -231.4317123646 0.002789 0.453E-07 7 -231.4317126040 0.002790 0.831E-08 8 -231.4317126453 0.002790 0.150E-08 9 -231.4317126528 0.002790 0.284E-09 10 -231.4317126542 0.002790 0.579E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.813778 GB ] [ VIRT MEM : 15.778141 GB ] <<<<< .. .. >>>>> [ WALL TIME: 572.458220 s ] [ CPU TIME: 71645.083226 s ] <<<<< .. .. >>>>> [ RES MEM : 4.149681 GB ] [ VIRT MEM : 14.918755 GB ] <<<<< .. .. >>>>> [ WALL TIME: 572.521518 s ] [ CPU TIME: 71653.185479 s ] <<<<< .. * Energy of state 1 -231.4317126542474 * S^2 of state 1 0.2789575534732497E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.136417 GB ] [ VIRT MEM : 14.918755 GB ] <<<<< .. .. >>>>> [ WALL TIME: 576.222153 s ] [ CPU TIME: 71758.510957 s ] <<<<< .. * Number of generators 655347 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.135517 GB ] [ VIRT MEM : 14.906563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 576.480023 s ] [ CPU TIME: 71791.516745 s ] <<<<< .. * Number of selectors 655347 * pt2_n_tasks_max 66 * PT2 Energy denominator -231.4317126542474 .. >>>>> [ RES MEM : 4.210087 GB ] [ VIRT MEM : 14.982796 GB ] <<<<< .. .. >>>>> [ WALL TIME: 576.633227 s ] [ CPU TIME: 71811.126744 s ] <<<<< .. * Number of generators 655347 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.210087 GB ] [ VIRT MEM : 14.982796 GB ] <<<<< .. .. >>>>> [ WALL TIME: 576.643012 s ] [ CPU TIME: 71812.379023 s ] <<<<< .. * Number of selectors 655347 * pt2_n_tasks_max 66 * Number of tasks 756535 * Number of fragmented tasks 10876 * Number of threads for PT2 128 * Memory (Gb) 12.58823343623430 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -231.516381 0.207E-02 0.647137 0.228E-01 0.011484 0.184E-03 96.8210 4 -231.515330 0.179E-02 0.637551 0.184E-01 0.011365 0.182E-03 118.9745 5 -231.515394 0.136E-02 0.639627 0.141E-01 0.011350 0.136E-03 137.2681 6 -231.515481 0.105E-02 0.640645 0.112E-01 0.011351 0.103E-03 155.2782 7 -231.515453 0.884E-03 0.641734 0.949E-02 0.011324 0.906E-04 170.5048 8 -231.515414 0.762E-03 0.640278 0.830E-02 0.011333 0.785E-04 187.6939 9 -231.515612 0.699E-03 0.642708 0.771E-02 0.011348 0.708E-04 204.0642 10 -231.515727 0.634E-03 0.644032 0.700E-02 0.011359 0.641E-04 208.0382 11 -231.515316 0.724E-03 0.640671 0.733E-02 0.011304 0.818E-04 214.4304 12 -231.515574 0.728E-03 0.643467 0.735E-02 0.011327 0.814E-04 227.5307 13 -231.515061 0.838E-03 0.637886 0.870E-02 0.011284 0.864E-04 232.6604 14 -231.515092 0.775E-03 0.637387 0.806E-02 0.011298 0.811E-04 245.9019 15 -231.515151 0.722E-03 0.638279 0.754E-02 0.011300 0.752E-04 254.6591 16 -231.515270 0.685E-03 0.639580 0.717E-02 0.011310 0.711E-04 256.9155 17 -231.515387 0.654E-03 0.640287 0.676E-02 0.011327 0.689E-04 260.5303 18 -231.515222 0.638E-03 0.638518 0.662E-02 0.011313 0.666E-04 269.9278 19 -231.515109 0.613E-03 0.636991 0.657E-02 0.011308 0.595E-04 283.2243 20 -231.514990 0.593E-03 0.635959 0.632E-02 0.011294 0.582E-04 297.6736 21 -231.514877 0.575E-03 0.634627 0.615E-02 0.011285 0.560E-04 299.5854 22 -231.514979 0.558E-03 0.635564 0.594E-02 0.011297 0.546E-04 305.3651 23 -231.514853 0.537E-03 0.634150 0.581E-02 0.011286 0.521E-04 310.9338 24 -231.514759 0.523E-03 0.633606 0.559E-02 0.011270 0.525E-04 317.7539 25 -231.514818 0.505E-03 0.634127 0.538E-02 0.011277 0.509E-04 322.1689 26 -231.514773 0.487E-03 0.633216 0.525E-02 0.011280 0.490E-04 326.0879 27 -231.514773 0.468E-03 0.632876 0.510E-02 0.011284 0.473E-04 340.4370 28 -231.514848 0.457E-03 0.633266 0.493E-02 0.011296 0.471E-04 350.6668 29 -231.514797 0.444E-03 0.632975 0.476E-02 0.011287 0.463E-04 362.7226 30 -231.514752 0.420E-03 0.632140 0.449E-02 0.011288 0.447E-04 373.9156 31 -231.514796 0.408E-03 0.632522 0.436E-02 0.011295 0.436E-04 376.7892 32 -231.514824 0.396E-03 0.633034 0.425E-02 0.011294 0.422E-04 389.1591 33 -231.515019 0.440E-03 0.634928 0.466E-02 0.011315 0.458E-04 395.3230 34 -231.514937 0.434E-03 0.633871 0.465E-02 0.011312 0.445E-04 407.2192 35 -231.514928 0.422E-03 0.633563 0.452E-02 0.011313 0.433E-04 413.2365 36 -231.514852 0.417E-03 0.632933 0.444E-02 0.011304 0.432E-04 416.8512 37 -231.514912 0.399E-03 0.633601 0.419E-02 0.011308 0.419E-04 420.4298 38 -231.514874 0.391E-03 0.633343 0.409E-02 0.011302 0.413E-04 423.3754 39 -231.514823 0.384E-03 0.632828 0.401E-02 0.011296 0.406E-04 429.5962 40 -231.514946 0.409E-03 0.634190 0.421E-02 0.011307 0.425E-04 432.7011 41 -231.514948 0.398E-03 0.634272 0.411E-02 0.011306 0.414E-04 444.3813 42 -231.514931 0.389E-03 0.634003 0.402E-02 0.011306 0.404E-04 450.8153 43 -231.514959 0.377E-03 0.634367 0.391E-02 0.011309 0.393E-04 462.1626 44 -231.514973 0.369E-03 0.634430 0.382E-02 0.011311 0.384E-04 465.5663 45 -231.515002 0.362E-03 0.634757 0.375E-02 0.011313 0.376E-04 467.9841 46 -231.515105 0.382E-03 0.635852 0.393E-02 0.011324 0.394E-04 470.2802 47 -231.515008 0.387E-03 0.634832 0.398E-02 0.011315 0.395E-04 479.5429 48 -231.515102 0.382E-03 0.635576 0.394E-02 0.011327 0.389E-04 483.5581 49 -231.515129 0.375E-03 0.635801 0.387E-02 0.011330 0.382E-04 487.8625 50 -231.515156 0.369E-03 0.636027 0.379E-02 0.011334 0.376E-04 492.0659 51 -231.515160 0.362E-03 0.636246 0.372E-02 0.011331 0.373E-04 497.9520 52 -231.515132 0.356E-03 0.635916 0.366E-02 0.011330 0.367E-04 501.6148 53 -231.515099 0.342E-03 0.635542 0.355E-02 0.011327 0.351E-04 503.8942 54 -231.515172 0.343E-03 0.636436 0.360E-02 0.011332 0.348E-04 508.7409 55 -231.515166 0.337E-03 0.636442 0.354E-02 0.011331 0.342E-04 513.6016 56 -231.515185 0.336E-03 0.636658 0.351E-02 0.011333 0.339E-04 515.7036 58 -231.515125 0.327E-03 0.636259 0.340E-02 0.011324 0.334E-04 521.5595 59 -231.515138 0.312E-03 0.636424 0.323E-02 0.011325 0.324E-04 523.6284 60 -231.515177 0.309E-03 0.636723 0.319E-02 0.011330 0.322E-04 525.6236 61 -231.515111 0.311E-03 0.636125 0.319E-02 0.011323 0.325E-04 530.3892 62 -231.515121 0.306E-03 0.636063 0.314E-02 0.011326 0.321E-04 534.3856 63 -231.515206 0.292E-03 0.636928 0.305E-02 0.011334 0.295E-04 539.4315 64 -231.515178 0.289E-03 0.636589 0.302E-02 0.011331 0.291E-04 541.0548 67 -231.515196 0.279E-03 0.636852 0.293E-02 0.011332 0.279E-04 545.0801 68 -231.515231 0.277E-03 0.637276 0.292E-02 0.011335 0.277E-04 547.4716 69 -231.515214 0.274E-03 0.637115 0.284E-02 0.011333 0.278E-04 552.0942 70 -231.515210 0.270E-03 0.636998 0.281E-02 0.011334 0.274E-04 554.4927 71 -231.515175 0.268E-03 0.636592 0.280E-02 0.011331 0.271E-04 558.2555 72 -231.515194 0.265E-03 0.636831 0.277E-02 0.011333 0.268E-04 560.3762 73 -231.515162 0.264E-03 0.636524 0.275E-02 0.011329 0.267E-04 561.5291 74 -231.515179 0.261E-03 0.636728 0.272E-02 0.011331 0.264E-04 567.9213 76 -231.515286 0.268E-03 0.637814 0.281E-02 0.011341 0.270E-04 569.9996 77 -231.515287 0.265E-03 0.637887 0.277E-02 0.011341 0.266E-04 575.3463 78 -231.515264 0.262E-03 0.637640 0.275E-02 0.011338 0.264E-04 578.5689 79 -231.515278 0.260E-03 0.637823 0.272E-02 0.011339 0.261E-04 580.9117 80 -231.515258 0.257E-03 0.637629 0.269E-02 0.011337 0.259E-04 585.4618 81 -231.515234 0.255E-03 0.637420 0.267E-02 0.011334 0.257E-04 586.7345 82 -231.515213 0.253E-03 0.637173 0.265E-02 0.011333 0.254E-04 590.9153 84 -231.515296 0.267E-03 0.637852 0.274E-02 0.011343 0.272E-04 595.4083 85 -231.515280 0.264E-03 0.637653 0.272E-02 0.011341 0.269E-04 598.2558 86 -231.515265 0.261E-03 0.637458 0.269E-02 0.011340 0.266E-04 603.5470 87 -231.515291 0.260E-03 0.637707 0.267E-02 0.011343 0.265E-04 605.8847 89 -231.515256 0.256E-03 0.637393 0.263E-02 0.011339 0.262E-04 612.5692 91 -231.515205 0.249E-03 0.636879 0.258E-02 0.011334 0.251E-04 615.3424 92 -231.515229 0.248E-03 0.637154 0.257E-02 0.011336 0.249E-04 619.0579 93 -231.515280 0.250E-03 0.637695 0.260E-02 0.011341 0.251E-04 621.8287 94 -231.515261 0.248E-03 0.637593 0.257E-02 0.011338 0.250E-04 624.2113 96 -231.515219 0.245E-03 0.637241 0.253E-02 0.011332 0.248E-04 629.2476 97 -231.515212 0.243E-03 0.637251 0.250E-02 0.011331 0.246E-04 632.1278 98 -231.515190 0.241E-03 0.636956 0.249E-02 0.011330 0.244E-04 634.1325 100 -231.515187 0.230E-03 0.636875 0.239E-02 0.011330 0.231E-04 636.7096 101 -231.515130 0.234E-03 0.636324 0.243E-02 0.011324 0.236E-04 638.4890 103 -231.515105 0.230E-03 0.636163 0.238E-02 0.011321 0.233E-04 642.8811 104 -231.515087 0.229E-03 0.635947 0.237E-02 0.011320 0.231E-04 647.6263 105 -231.515121 0.228E-03 0.636275 0.234E-02 0.011323 0.233E-04 651.4526 107 -231.515147 0.226E-03 0.636627 0.233E-02 0.011324 0.230E-04 653.5462 109 -231.515133 0.223E-03 0.636532 0.229E-02 0.011322 0.228E-04 656.2780 110 -231.515113 0.236E-03 0.636238 0.237E-02 0.011321 0.248E-04 660.3536 111 -231.515087 0.235E-03 0.635998 0.236E-02 0.011319 0.247E-04 664.8755 113 -231.515099 0.231E-03 0.636128 0.232E-02 0.011320 0.243E-04 670.6360 114 -231.515120 0.230E-03 0.636267 0.230E-02 0.011323 0.243E-04 673.4409 115 -231.515123 0.228E-03 0.636313 0.228E-02 0.011323 0.241E-04 676.4504 118 -231.515098 0.227E-03 0.636195 0.228E-02 0.011319 0.239E-04 679.2670 120 -231.515066 0.224E-03 0.635849 0.225E-02 0.011316 0.236E-04 684.9351 122 -231.515101 0.214E-03 0.636067 0.216E-02 0.011322 0.222E-04 688.9385 123 -231.515118 0.212E-03 0.636273 0.216E-02 0.011324 0.221E-04 693.2850 124 -231.515090 0.213E-03 0.636014 0.216E-02 0.011321 0.221E-04 697.5254 125 -231.515117 0.213E-03 0.636271 0.215E-02 0.011323 0.221E-04 701.1944 126 -231.515107 0.211E-03 0.636150 0.214E-02 0.011323 0.220E-04 705.6560 127 -231.515128 0.211E-03 0.636374 0.213E-02 0.011325 0.219E-04 706.8954 128 -231.515120 0.209E-03 0.636300 0.212E-02 0.011324 0.217E-04 711.0174 129 -231.515122 0.207E-03 0.636308 0.210E-02 0.011324 0.215E-04 712.2828 131 -231.515104 0.206E-03 0.636200 0.210E-02 0.011321 0.212E-04 716.9214 134 -231.515085 0.204E-03 0.635974 0.208E-02 0.011320 0.211E-04 720.0549 135 -231.515067 0.204E-03 0.635765 0.207E-02 0.011318 0.210E-04 721.5916 136 -231.515062 0.202E-03 0.635690 0.206E-02 0.011318 0.208E-04 726.2435 137 -231.515103 0.203E-03 0.635879 0.206E-02 0.011325 0.209E-04 728.8230 138 -231.515118 0.202E-03 0.636044 0.205E-02 0.011327 0.208E-04 733.3575 139 -231.515130 0.201E-03 0.636119 0.204E-02 0.011328 0.207E-04 734.9867 141 -231.515172 0.200E-03 0.636478 0.203E-02 0.011334 0.208E-04 737.4341 142 -231.515167 0.199E-03 0.636436 0.201E-02 0.011333 0.206E-04 740.9608 143 -231.515172 0.198E-03 0.636514 0.200E-02 0.011333 0.205E-04 744.5928 144 -231.515173 0.196E-03 0.636545 0.199E-02 0.011334 0.203E-04 746.9929 146 -231.515199 0.195E-03 0.636853 0.198E-02 0.011336 0.201E-04 750.7279 147 -231.515183 0.194E-03 0.636686 0.197E-02 0.011334 0.201E-04 755.7079 149 -231.515157 0.189E-03 0.636428 0.193E-02 0.011331 0.194E-04 759.9373 151 -231.515149 0.189E-03 0.636330 0.194E-02 0.011331 0.193E-04 763.5136 152 -231.515134 0.189E-03 0.636181 0.193E-02 0.011329 0.193E-04 766.2579 153 -231.515163 0.190E-03 0.636445 0.193E-02 0.011333 0.194E-04 770.5938 154 -231.515138 0.190E-03 0.636214 0.193E-02 0.011330 0.195E-04 774.2249 155 -231.515152 0.187E-03 0.636254 0.191E-02 0.011333 0.192E-04 777.6428 156 -231.515136 0.187E-03 0.636113 0.190E-02 0.011331 0.191E-04 780.1351 157 -231.515142 0.186E-03 0.636161 0.189E-02 0.011332 0.190E-04 782.5948 158 -231.515128 0.185E-03 0.636018 0.188E-02 0.011330 0.190E-04 783.9432 159 -231.515109 0.185E-03 0.635815 0.188E-02 0.011328 0.189E-04 787.3303 160 -231.515140 0.186E-03 0.636192 0.191E-02 0.011331 0.190E-04 790.1325 161 -231.515137 0.185E-03 0.636156 0.190E-02 0.011330 0.189E-04 791.4489 162 -231.515124 0.183E-03 0.636124 0.188E-02 0.011328 0.185E-04 792.8800 163 -231.515118 0.182E-03 0.636030 0.187E-02 0.011328 0.184E-04 797.6840 165 -231.515135 0.180E-03 0.636204 0.185E-02 0.011329 0.182E-04 800.7334 167 -231.515116 0.179E-03 0.636011 0.184E-02 0.011327 0.181E-04 802.5610 168 -231.515113 0.178E-03 0.636021 0.183E-02 0.011327 0.180E-04 805.4152 169 -231.515092 0.178E-03 0.635799 0.184E-02 0.011325 0.180E-04 810.1491 170 -231.515072 0.178E-03 0.635611 0.183E-02 0.011322 0.180E-04 813.3256 171 -231.515068 0.174E-03 0.635571 0.179E-02 0.011322 0.176E-04 816.4483 172 -231.515053 0.173E-03 0.635422 0.179E-02 0.011321 0.175E-04 819.9555 173 -231.515045 0.173E-03 0.635329 0.178E-02 0.011320 0.175E-04 821.8556 174 -231.515025 0.173E-03 0.635116 0.178E-02 0.011318 0.175E-04 823.8479 175 -231.515013 0.172E-03 0.635003 0.178E-02 0.011317 0.174E-04 826.5723 176 -231.515017 0.171E-03 0.635059 0.177E-02 0.011317 0.173E-04 829.4033 177 -231.515007 0.171E-03 0.634963 0.176E-02 0.011316 0.173E-04 832.0613 180 -231.514999 0.164E-03 0.634882 0.171E-02 0.011315 0.164E-04 833.5627 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.131469618303240E-002 ------- .. >>>>> [ RES MEM : 3.891472 GB ] [ VIRT MEM : 14.723671 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1417.528140 s ] [ CPU TIME: 178636.575720 s ] <<<<< .. * Number of generators 655347 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.891472 GB ] [ VIRT MEM : 14.723671 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1417.565031 s ] [ CPU TIME: 178641.299191 s ] <<<<< .. * Number of selectors 655347 * pt2_n_tasks_max 66 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8959935120275796 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.43171265 # PT2 -0.08328648 0.00016442 # rPT2 -0.08235466 0.00016258 # # E+PT2 -231.51499914 0.00016442 # E+rPT2 -231.51406732 0.00016258 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 2.789575534732497E-003 E = -231.431712654247 Variance = 0.634882475335187 +/- 1.713492240481127E-003 PT norm = 0.106370560697180 +/- 7.701747377599345E-005 PT2 = -8.328648269722902E-002 +/- 1.644186946732000E-004 rPT2 = -8.235466468703966E-002 +/- 1.625791608623502E-004 E+PT2 = -231.514999136945 +/- 1.644186946732000E-004 E+rPT2 = -231.514067318934 +/- 1.625791608623502E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818464995 Ven = -945.285624865256 Vee = 278.739033477998 Vecp = 0.000000000000000E+000 T = 231.235060268017 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0902 -231.58133524 -0.0992 -231.58266879 -0.1109 -231.58019952 -0.1275 -231.57655114 -0.1507 -231.57278531 -0.1844 -231.56706434 -0.2231 -231.56296745 =========== =================== * Number of unique alpha determinants 140224 * Number of unique beta determinants 140227 .. >>>>> [ RES MEM : 3.883163 GB ] [ VIRT MEM : 14.907135 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1428.842182 s ] [ CPU TIME: 180059.825762 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) 2.572123333811760 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -231.4317126542 0.002790 0.189E-02 1 -231.4445221806 0.002710 0.228E-03 2 -231.4448662591 0.002835 0.237E-04 3 -231.4449272598 0.002893 0.249E-05 4 -231.4449405005 0.002907 0.545E-06 5 -231.4449438526 0.002914 0.143E-06 6 -231.4449446615 0.002919 0.324E-07 7 -231.4449448433 0.002921 0.716E-08 8 -231.4449448809 0.002922 0.154E-08 9 -231.4449448892 0.002922 0.332E-09 10 -231.4449448910 0.002922 0.708E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.970448 GB ] [ VIRT MEM : 16.401234 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1530.710098 s ] [ CPU TIME: 192987.689980 s ] <<<<< .. .. >>>>> [ RES MEM : 3.642288 GB ] [ VIRT MEM : 14.682472 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1530.853639 s ] [ CPU TIME: 193006.060967 s ] <<<<< .. * Energy of state 1 -231.4449448910231 * S^2 of state 1 0.2922177036517942E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.523277 GB ] [ VIRT MEM : 14.569160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1539.315845 s ] [ CPU TIME: 193148.544160 s ] <<<<< .. * Number of generators 1310710 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.353310 GB ] [ VIRT MEM : 14.369942 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1539.830809 s ] [ CPU TIME: 193211.096940 s ] <<<<< .. * Number of selectors 1310710 * pt2_n_tasks_max 132 * PT2 Energy denominator -231.4449448910231 .. >>>>> [ RES MEM : 3.559135 GB ] [ VIRT MEM : 14.592621 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1540.232632 s ] [ CPU TIME: 193262.527395 s ] <<<<< .. * Number of generators 1310710 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.568691 GB ] [ VIRT MEM : 14.603367 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1540.251849 s ] [ CPU TIME: 193264.987560 s ] <<<<< .. * Number of selectors 1310710 * pt2_n_tasks_max 132 * Number of tasks 1478319 * Number of fragmented tasks 11570 * Number of threads for PT2 128 * Memory (Gb) 25.16407046355307 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -231.520195 0.916E-03 0.579552 0.141E-01 0.010068 0.588E-04 491.0463 4 -231.520510 0.770E-03 0.585307 0.118E-01 0.010068 0.486E-04 600.8821 5 -231.520654 0.572E-03 0.585802 0.872E-02 0.010094 0.436E-04 692.6763 6 -231.520673 0.475E-03 0.585791 0.706E-02 0.010106 0.409E-04 779.4082 7 -231.520639 0.399E-03 0.586097 0.592E-02 0.010095 0.359E-04 850.7761 8 -231.520180 0.588E-03 0.581196 0.720E-02 0.010052 0.542E-04 933.9217 9 -231.520181 0.516E-03 0.582112 0.639E-02 0.010038 0.499E-04 1025.2582 10 -231.520624 0.647E-03 0.586348 0.717E-02 0.010081 0.626E-04 1050.4097 11 -231.520591 0.587E-03 0.585901 0.652E-02 0.010078 0.566E-04 1070.4721 12 -231.520438 0.535E-03 0.584319 0.604E-02 0.010063 0.504E-04 1130.9156 13 -231.520539 0.507E-03 0.585757 0.577E-02 0.010065 0.469E-04 1153.1385 14 -231.520431 0.482E-03 0.584395 0.551E-02 0.010058 0.440E-04 1215.5251 15 -231.520590 0.472E-03 0.585332 0.520E-02 0.010085 0.477E-04 1256.5329 16 -231.520550 0.443E-03 0.585358 0.486E-02 0.010074 0.460E-04 1262.6576 17 -231.520579 0.422E-03 0.585296 0.457E-02 0.010083 0.447E-04 1281.3471 18 -231.520526 0.401E-03 0.584380 0.440E-02 0.010083 0.421E-04 1324.4344 19 -231.520553 0.380E-03 0.584629 0.417E-02 0.010086 0.399E-04 1388.6911 20 -231.520464 0.373E-03 0.583805 0.409E-02 0.010075 0.398E-04 1458.5233 21 -231.520768 0.470E-03 0.586950 0.503E-02 0.010106 0.493E-04 1466.9771 22 -231.520784 0.448E-03 0.586994 0.479E-02 0.010111 0.472E-04 1487.9403 23 -231.520877 0.438E-03 0.588153 0.472E-02 0.010118 0.456E-04 1509.9931 24 -231.520762 0.434E-03 0.587187 0.461E-02 0.010103 0.464E-04 1546.6133 25 -231.520893 0.437E-03 0.588522 0.462E-02 0.010117 0.469E-04 1566.3576 26 -231.521031 0.442E-03 0.590014 0.469E-02 0.010131 0.472E-04 1580.7600 27 -231.521092 0.430E-03 0.590798 0.458E-02 0.010136 0.457E-04 1642.1905 28 -231.521035 0.418E-03 0.589960 0.449E-02 0.010134 0.440E-04 1697.2757 29 -231.521019 0.403E-03 0.589524 0.435E-02 0.010137 0.426E-04 1747.7110 30 -231.521042 0.389E-03 0.589668 0.416E-02 0.010141 0.415E-04 1799.9131 31 -231.521131 0.387E-03 0.590741 0.417E-02 0.010149 0.409E-04 1819.0817 32 -231.521098 0.372E-03 0.590332 0.401E-02 0.010146 0.394E-04 1861.8500 33 -231.521141 0.363E-03 0.590751 0.390E-02 0.010151 0.385E-04 1882.2754 34 -231.520978 0.385E-03 0.589266 0.402E-02 0.010132 0.419E-04 1941.6250 35 -231.520847 0.396E-03 0.587987 0.411E-02 0.010118 0.431E-04 1964.4865 36 -231.520954 0.409E-03 0.589345 0.434E-02 0.010125 0.424E-04 1980.5738 37 -231.520888 0.403E-03 0.588620 0.428E-02 0.010118 0.418E-04 1994.9130 38 -231.520892 0.392E-03 0.588585 0.417E-02 0.010119 0.407E-04 2006.3542 39 -231.520878 0.382E-03 0.588360 0.407E-02 0.010119 0.396E-04 2023.8673 40 -231.520882 0.372E-03 0.588405 0.397E-02 0.010119 0.386E-04 2045.6298 41 -231.520798 0.373E-03 0.587465 0.398E-02 0.010112 0.383E-04 2090.5775 42 -231.520624 0.394E-03 0.585909 0.413E-02 0.010091 0.414E-04 2114.7822 43 -231.520635 0.385E-03 0.585923 0.403E-02 0.010093 0.404E-04 2155.2895 44 -231.520696 0.381E-03 0.586555 0.399E-02 0.010098 0.399E-04 2165.7629 45 -231.520678 0.374E-03 0.586511 0.391E-02 0.010095 0.390E-04 2181.9928 46 -231.520676 0.366E-03 0.586441 0.382E-02 0.010096 0.381E-04 2191.5724 47 -231.520686 0.358E-03 0.586587 0.374E-02 0.010096 0.373E-04 2224.1620 48 -231.520732 0.352E-03 0.587114 0.367E-02 0.010098 0.364E-04 2239.3588 49 -231.520735 0.342E-03 0.587207 0.360E-02 0.010098 0.349E-04 2258.0121 50 -231.520687 0.339E-03 0.586706 0.356E-02 0.010094 0.344E-04 2278.5621 51 -231.520774 0.343E-03 0.587503 0.358E-02 0.010104 0.352E-04 2295.2710 52 -231.520829 0.341E-03 0.588270 0.360E-02 0.010108 0.346E-04 2312.5424 53 -231.520868 0.337E-03 0.588593 0.354E-02 0.010113 0.343E-04 2323.4879 54 -231.520817 0.335E-03 0.588155 0.351E-02 0.010107 0.342E-04 2342.4971 55 -231.520798 0.329E-03 0.587895 0.345E-02 0.010106 0.336E-04 2360.0818 56 -231.520751 0.319E-03 0.587324 0.337E-02 0.010103 0.326E-04 2365.7631 57 -231.520710 0.316E-03 0.586916 0.334E-02 0.010099 0.324E-04 2371.4920 58 -231.520754 0.314E-03 0.587497 0.333E-02 0.010101 0.320E-04 2392.1755 59 -231.520709 0.312E-03 0.586986 0.331E-02 0.010098 0.316E-04 2398.3587 60 -231.520654 0.312E-03 0.586353 0.332E-02 0.010093 0.315E-04 2412.1658 61 -231.520619 0.309E-03 0.585964 0.329E-02 0.010090 0.311E-04 2427.9468 62 -231.520628 0.307E-03 0.586020 0.329E-02 0.010091 0.306E-04 2439.9233 63 -231.520686 0.308E-03 0.586656 0.330E-02 0.010097 0.306E-04 2457.2013 64 -231.520667 0.304E-03 0.586386 0.326E-02 0.010095 0.301E-04 2460.1223 65 -231.520729 0.305E-03 0.586988 0.326E-02 0.010102 0.303E-04 2466.5458 67 -231.520713 0.297E-03 0.586976 0.316E-02 0.010098 0.296E-04 2478.1346 68 -231.520699 0.293E-03 0.586794 0.312E-02 0.010097 0.292E-04 2489.3986 69 -231.520658 0.292E-03 0.586407 0.310E-02 0.010092 0.291E-04 2502.8004 70 -231.520633 0.288E-03 0.586227 0.306E-02 0.010089 0.289E-04 2504.9023 71 -231.520630 0.284E-03 0.586213 0.302E-02 0.010089 0.285E-04 2523.4106 73 -231.520628 0.284E-03 0.586170 0.302E-02 0.010089 0.283E-04 2529.0371 74 -231.520614 0.281E-03 0.585934 0.299E-02 0.010089 0.280E-04 2546.4852 75 -231.520594 0.277E-03 0.585665 0.296E-02 0.010087 0.276E-04 2553.7558 76 -231.520645 0.278E-03 0.586172 0.296E-02 0.010093 0.278E-04 2561.1455 77 -231.520622 0.276E-03 0.585868 0.294E-02 0.010092 0.275E-04 2577.4644 78 -231.520587 0.274E-03 0.585414 0.294E-02 0.010090 0.272E-04 2591.6850 79 -231.520583 0.270E-03 0.585471 0.290E-02 0.010089 0.267E-04 2593.8396 80 -231.520536 0.271E-03 0.585031 0.289E-02 0.010083 0.269E-04 2611.7202 81 -231.520521 0.268E-03 0.584890 0.286E-02 0.010081 0.266E-04 2616.7199 82 -231.520571 0.269E-03 0.585546 0.290E-02 0.010085 0.265E-04 2627.9839 83 -231.520568 0.266E-03 0.585487 0.287E-02 0.010084 0.262E-04 2631.1635 84 -231.520583 0.263E-03 0.585575 0.283E-02 0.010086 0.260E-04 2644.9394 85 -231.520595 0.260E-03 0.585790 0.281E-02 0.010086 0.257E-04 2655.5480 86 -231.520597 0.257E-03 0.585838 0.278E-02 0.010086 0.254E-04 2671.4714 87 -231.520571 0.256E-03 0.585538 0.276E-02 0.010083 0.252E-04 2685.2305 89 -231.520640 0.255E-03 0.586367 0.274E-02 0.010088 0.250E-04 2697.1698 90 -231.520660 0.253E-03 0.586581 0.272E-02 0.010090 0.248E-04 2700.4136 91 -231.520686 0.251E-03 0.586922 0.271E-02 0.010091 0.246E-04 2717.8258 92 -231.520730 0.252E-03 0.587346 0.272E-02 0.010096 0.247E-04 2728.0511 93 -231.520719 0.250E-03 0.587224 0.269E-02 0.010095 0.245E-04 2738.8401 94 -231.520693 0.249E-03 0.586985 0.267E-02 0.010092 0.244E-04 2744.7186 95 -231.520652 0.248E-03 0.586613 0.266E-02 0.010087 0.244E-04 2747.4255 96 -231.520663 0.245E-03 0.586694 0.263E-02 0.010089 0.242E-04 2760.3621 97 -231.520632 0.245E-03 0.586336 0.263E-02 0.010087 0.241E-04 2775.8962 98 -231.520648 0.243E-03 0.586461 0.261E-02 0.010088 0.239E-04 2778.3867 100 -231.520583 0.242E-03 0.585811 0.259E-02 0.010082 0.239E-04 2790.0985 101 -231.520548 0.242E-03 0.585440 0.260E-02 0.010079 0.239E-04 2793.6742 103 -231.520521 0.238E-03 0.585116 0.256E-02 0.010077 0.235E-04 2810.1715 104 -231.520546 0.238E-03 0.585349 0.254E-02 0.010079 0.235E-04 2824.6959 105 -231.520527 0.236E-03 0.585161 0.253E-02 0.010077 0.233E-04 2839.3814 106 -231.520514 0.234E-03 0.585080 0.250E-02 0.010075 0.232E-04 2842.3161 107 -231.520482 0.235E-03 0.584761 0.250E-02 0.010072 0.232E-04 2848.1748 108 -231.520504 0.233E-03 0.585015 0.249E-02 0.010074 0.231E-04 2851.0131 109 -231.520486 0.232E-03 0.584805 0.248E-02 0.010072 0.229E-04 2855.5845 110 -231.520502 0.230E-03 0.584977 0.246E-02 0.010074 0.227E-04 2866.4847 111 -231.520511 0.228E-03 0.585088 0.244E-02 0.010074 0.225E-04 2880.2921 112 -231.520493 0.227E-03 0.584984 0.242E-02 0.010072 0.225E-04 2884.1889 113 -231.520483 0.225E-03 0.584887 0.240E-02 0.010071 0.223E-04 2896.6790 114 -231.520478 0.221E-03 0.584774 0.236E-02 0.010072 0.219E-04 2907.9896 115 -231.520477 0.220E-03 0.584724 0.234E-02 0.010072 0.217E-04 2918.9193 117 -231.520484 0.216E-03 0.584789 0.231E-02 0.010072 0.214E-04 2922.1244 118 -231.520554 0.225E-03 0.585569 0.242E-02 0.010079 0.221E-04 2931.0645 119 -231.520518 0.226E-03 0.585217 0.242E-02 0.010075 0.222E-04 2934.7658 120 -231.520548 0.226E-03 0.585499 0.242E-02 0.010078 0.222E-04 2950.4247 121 -231.520533 0.225E-03 0.585303 0.240E-02 0.010077 0.221E-04 2951.7170 122 -231.520510 0.224E-03 0.585101 0.239E-02 0.010074 0.221E-04 2962.4677 123 -231.520524 0.222E-03 0.585292 0.237E-02 0.010074 0.221E-04 2977.7062 124 -231.520487 0.223E-03 0.584963 0.237E-02 0.010070 0.223E-04 2993.9770 125 -231.520497 0.222E-03 0.585036 0.235E-02 0.010071 0.222E-04 3007.1845 126 -231.520465 0.222E-03 0.584728 0.236E-02 0.010068 0.222E-04 3022.1292 127 -231.520466 0.220E-03 0.584710 0.234E-02 0.010068 0.221E-04 3025.6599 128 -231.520466 0.219E-03 0.584707 0.232E-02 0.010068 0.219E-04 3039.1284 129 -231.520442 0.218E-03 0.584493 0.231E-02 0.010065 0.219E-04 3041.6405 131 -231.520416 0.216E-03 0.584265 0.228E-02 0.010062 0.217E-04 3054.6847 132 -231.520439 0.215E-03 0.584507 0.228E-02 0.010065 0.216E-04 3059.2105 133 -231.520403 0.217E-03 0.584220 0.229E-02 0.010060 0.218E-04 3062.6029 134 -231.520408 0.215E-03 0.584339 0.227E-02 0.010059 0.217E-04 3073.6852 135 -231.520392 0.214E-03 0.584225 0.226E-02 0.010057 0.216E-04 3080.0705 136 -231.520362 0.215E-03 0.583950 0.226E-02 0.010054 0.217E-04 3090.8955 137 -231.520339 0.214E-03 0.583717 0.225E-02 0.010051 0.217E-04 3106.2600 138 -231.520307 0.215E-03 0.583384 0.226E-02 0.010049 0.217E-04 3117.6164 139 -231.520336 0.213E-03 0.583684 0.225E-02 0.010051 0.214E-04 3122.4381 141 -231.520370 0.212E-03 0.583983 0.223E-02 0.010055 0.213E-04 3131.6059 142 -231.520371 0.211E-03 0.583950 0.222E-02 0.010055 0.211E-04 3144.8713 143 -231.520372 0.209E-03 0.584000 0.220E-02 0.010055 0.210E-04 3156.4819 144 -231.520369 0.208E-03 0.583991 0.219E-02 0.010054 0.209E-04 3164.2104 145 -231.520347 0.207E-03 0.583824 0.218E-02 0.010051 0.209E-04 3167.4340 146 -231.520360 0.206E-03 0.583959 0.217E-02 0.010053 0.206E-04 3175.6152 147 -231.520354 0.205E-03 0.583931 0.216E-02 0.010052 0.204E-04 3189.6479 148 -231.520372 0.204E-03 0.584094 0.215E-02 0.010054 0.204E-04 3198.2078 149 -231.520376 0.203E-03 0.584117 0.213E-02 0.010054 0.203E-04 3210.8029 150 -231.520354 0.203E-03 0.583892 0.213E-02 0.010052 0.202E-04 3213.1652 151 -231.520351 0.201E-03 0.583881 0.212E-02 0.010052 0.201E-04 3223.1896 152 -231.520332 0.201E-03 0.583674 0.211E-02 0.010050 0.201E-04 3237.9092 153 -231.520329 0.200E-03 0.583631 0.210E-02 0.010050 0.199E-04 3249.2308 154 -231.520328 0.199E-03 0.583674 0.210E-02 0.010049 0.198E-04 3261.8541 155 -231.520310 0.199E-03 0.583483 0.209E-02 0.010047 0.198E-04 3275.3812 156 -231.520295 0.198E-03 0.583321 0.209E-02 0.010046 0.197E-04 3284.1718 157 -231.520288 0.197E-03 0.583246 0.207E-02 0.010045 0.196E-04 3292.7813 158 -231.520282 0.196E-03 0.583130 0.206E-02 0.010046 0.195E-04 3300.5010 159 -231.520307 0.196E-03 0.583431 0.207E-02 0.010048 0.194E-04 3310.3372 160 -231.520338 0.197E-03 0.583733 0.208E-02 0.010051 0.196E-04 3320.3658 161 -231.520348 0.196E-03 0.583814 0.207E-02 0.010052 0.195E-04 3322.9973 162 -231.520377 0.197E-03 0.584144 0.208E-02 0.010055 0.196E-04 3328.4379 163 -231.520387 0.196E-03 0.584197 0.207E-02 0.010056 0.195E-04 3343.3276 165 -231.520359 0.195E-03 0.583899 0.206E-02 0.010054 0.194E-04 3355.6865 167 -231.520323 0.195E-03 0.583560 0.205E-02 0.010050 0.194E-04 3363.8282 168 -231.520326 0.194E-03 0.583586 0.204E-02 0.010050 0.193E-04 3371.8793 169 -231.520323 0.192E-03 0.583569 0.202E-02 0.010049 0.192E-04 3383.9901 170 -231.520335 0.192E-03 0.583673 0.201E-02 0.010051 0.191E-04 3397.7264 171 -231.520314 0.192E-03 0.583485 0.201E-02 0.010048 0.192E-04 3408.2075 172 -231.520313 0.191E-03 0.583411 0.200E-02 0.010049 0.191E-04 3420.9402 173 -231.520322 0.190E-03 0.583487 0.199E-02 0.010050 0.190E-04 3423.5640 174 -231.520351 0.187E-03 0.583777 0.196E-02 0.010054 0.187E-04 3436.5037 175 -231.520362 0.186E-03 0.583892 0.196E-02 0.010055 0.186E-04 3447.9519 176 -231.520375 0.185E-03 0.584036 0.195E-02 0.010056 0.185E-04 3453.3209 177 -231.520360 0.185E-03 0.583868 0.195E-02 0.010054 0.185E-04 3462.5570 179 -231.520350 0.183E-03 0.583768 0.193E-02 0.010053 0.183E-04 3465.6560 180 -231.520346 0.182E-03 0.583727 0.192E-02 0.010053 0.182E-04 3467.7902 181 -231.520325 0.182E-03 0.583491 0.192E-02 0.010051 0.182E-04 3480.7205 182 -231.520300 0.185E-03 0.583258 0.194E-02 0.010049 0.186E-04 3496.6186 185 -231.520288 0.183E-03 0.583188 0.192E-02 0.010047 0.184E-04 3498.5019 186 -231.520315 0.184E-03 0.583501 0.193E-02 0.010049 0.185E-04 3507.9253 187 -231.520326 0.184E-03 0.583602 0.192E-02 0.010051 0.185E-04 3510.0846 188 -231.520328 0.183E-03 0.583637 0.191E-02 0.010051 0.184E-04 3519.4724 189 -231.520333 0.182E-03 0.583699 0.190E-02 0.010051 0.183E-04 3529.2367 190 -231.520329 0.181E-03 0.583698 0.189E-02 0.010050 0.182E-04 3538.1300 191 -231.520344 0.181E-03 0.583909 0.190E-02 0.010051 0.181E-04 3547.0675 192 -231.520350 0.180E-03 0.584026 0.189E-02 0.010051 0.180E-04 3554.9337 193 -231.520338 0.179E-03 0.583878 0.189E-02 0.010050 0.180E-04 3563.5240 194 -231.520364 0.179E-03 0.584176 0.189E-02 0.010052 0.177E-04 3576.1800 195 -231.520362 0.178E-03 0.584166 0.188E-02 0.010052 0.176E-04 3582.4748 197 -231.520380 0.176E-03 0.584370 0.187E-02 0.010053 0.175E-04 3591.8278 198 -231.520387 0.176E-03 0.584394 0.186E-02 0.010055 0.175E-04 3600.7596 199 -231.520383 0.175E-03 0.584366 0.185E-02 0.010054 0.174E-04 3603.5004 201 -231.520365 0.173E-03 0.584147 0.184E-02 0.010053 0.172E-04 3611.2230 202 -231.520377 0.173E-03 0.584292 0.183E-02 0.010054 0.172E-04 3614.6738 203 -231.520395 0.173E-03 0.584451 0.183E-02 0.010056 0.172E-04 3626.9624 205 -231.520431 0.171E-03 0.584732 0.180E-02 0.010060 0.170E-04 3631.3892 206 -231.520428 0.170E-03 0.584723 0.179E-02 0.010060 0.170E-04 3634.6569 207 -231.520410 0.170E-03 0.584563 0.179E-02 0.010058 0.170E-04 3646.0554 208 -231.520404 0.169E-03 0.584507 0.178E-02 0.010057 0.169E-04 3649.6322 210 -231.520379 0.169E-03 0.584246 0.178E-02 0.010055 0.169E-04 3652.4418 212 -231.520397 0.168E-03 0.584425 0.176E-02 0.010056 0.167E-04 3658.3750 213 -231.520403 0.167E-03 0.584503 0.176E-02 0.010057 0.167E-04 3667.8016 214 -231.520396 0.166E-03 0.584398 0.175E-02 0.010057 0.166E-04 3672.0615 215 -231.520396 0.165E-03 0.584392 0.174E-02 0.010057 0.165E-04 3683.7385 216 -231.520403 0.165E-03 0.584463 0.174E-02 0.010058 0.165E-04 3692.7611 217 -231.520384 0.165E-03 0.584264 0.174E-02 0.010056 0.165E-04 3697.9868 218 -231.520396 0.163E-03 0.584357 0.173E-02 0.010057 0.162E-04 3712.3457 220 -231.520418 0.162E-03 0.584568 0.172E-02 0.010059 0.161E-04 3716.1148 221 -231.520418 0.162E-03 0.584594 0.171E-02 0.010059 0.160E-04 3724.9848 222 -231.520429 0.161E-03 0.584713 0.171E-02 0.010060 0.160E-04 3727.3442 223 -231.520437 0.161E-03 0.584797 0.170E-02 0.010061 0.160E-04 3730.3520 224 -231.520439 0.160E-03 0.584803 0.169E-02 0.010062 0.159E-04 3743.0027 226 -231.520443 0.159E-03 0.584822 0.168E-02 0.010062 0.158E-04 3752.3320 227 -231.520431 0.159E-03 0.584740 0.167E-02 0.010061 0.158E-04 3755.8069 228 -231.520436 0.158E-03 0.584784 0.167E-02 0.010061 0.157E-04 3768.7342 229 -231.520448 0.158E-03 0.584929 0.167E-02 0.010062 0.157E-04 3776.7360 230 -231.520445 0.157E-03 0.584892 0.166E-02 0.010062 0.156E-04 3780.7145 231 -231.520437 0.157E-03 0.584816 0.165E-02 0.010061 0.156E-04 3791.0531 232 -231.520456 0.156E-03 0.584948 0.164E-02 0.010064 0.156E-04 3800.7453 234 -231.520461 0.155E-03 0.584961 0.163E-02 0.010065 0.155E-04 3809.2277 235 -231.520462 0.154E-03 0.584994 0.163E-02 0.010064 0.154E-04 3813.2364 236 -231.520463 0.154E-03 0.584981 0.162E-02 0.010065 0.154E-04 3816.0231 237 -231.520468 0.153E-03 0.585023 0.161E-02 0.010065 0.153E-04 3820.6970 239 -231.520487 0.153E-03 0.585228 0.162E-02 0.010067 0.153E-04 3825.8154 241 -231.520467 0.152E-03 0.585012 0.161E-02 0.010065 0.152E-04 3831.9498 242 -231.520471 0.152E-03 0.585046 0.161E-02 0.010066 0.151E-04 3838.0746 243 -231.520466 0.151E-03 0.585000 0.160E-02 0.010065 0.151E-04 3839.1915 244 -231.520466 0.151E-03 0.585020 0.159E-02 0.010065 0.150E-04 3851.6957 245 -231.520476 0.150E-03 0.585114 0.159E-02 0.010066 0.150E-04 3855.5098 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.006614807714650E-002 ------- .. >>>>> [ RES MEM : 4.917923 GB ] [ VIRT MEM : 15.878891 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5402.114085 s ] [ CPU TIME: 684771.539872 s ] <<<<< .. * Number of generators 1310710 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.917923 GB ] [ VIRT MEM : 15.878891 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5402.179743 s ] [ CPU TIME: 684779.944362 s ] <<<<< .. * Number of selectors 1310710 * pt2_n_tasks_max 132 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9062306796100081 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.44494489 # PT2 -0.07553180 0.00014978 # rPT2 -0.07477907 0.00014828 # # E+PT2 -231.52047669 0.00014978 # E+rPT2 -231.51972396 0.00014828 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 2.922177036517942E-003 E = -231.444944891023 Variance = 0.585139170631613 +/- 1.583568179326194E-003 PT norm = 0.100330195241246 +/- 7.442391353248536E-005 PT2 = -7.553180249600541E-002 +/- 1.497766620536830E-004 rPT2 = -7.477906535111052E-002 +/- 1.482840132191456E-004 E+PT2 = -231.520476693519 +/- 1.497766620536830E-004 E+rPT2 = -231.519723956374 +/- 1.482840132191456E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818464995 Ven = -945.289602169296 Vee = 278.707586234271 Vecp = 0.000000000000000E+000 T = 231.257252579007 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0824 -231.57556087 -0.0902 -231.57834287 -0.0992 -231.58033263 -0.1109 -231.57953477 -0.1275 -231.57705031 -0.1507 -231.57386996 -0.1844 -231.56873056 =========== =================== * Number of unique alpha determinants 232949 * Number of unique beta determinants 232946 .. >>>>> [ RES MEM : 4.023048 GB ] [ VIRT MEM : 15.514988 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5429.687768 s ] [ CPU TIME: 688240.708995 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) 4.894752494990826 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -231.4449448910 0.002922 0.175E-02 1 -231.4572830357 0.002920 0.235E-03 2 -231.4576165894 0.003064 0.223E-04 3 -231.4576772141 0.003135 0.253E-05 4 -231.4576920551 0.003156 0.663E-06 5 -231.4576964418 0.003164 0.192E-06 6 -231.4576975735 0.003171 0.451E-07 7 -231.4576978334 0.003174 0.102E-07 8 -231.4576978885 0.003175 0.238E-08 9 -231.4576979016 0.003176 0.569E-09 10 -231.4576979048 0.003176 0.141E-09 11 -231.4576979056 0.003177 0.357E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 6.875847 GB ] [ VIRT MEM : 19.034702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5723.611820 s ] [ CPU TIME: 725326.233297 s ] <<<<< .. .. >>>>> [ RES MEM : 4.024239 GB ] [ VIRT MEM : 15.511250 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5723.910840 s ] [ CPU TIME: 725345.328400 s ] <<<<< .. * Energy of state 1 -231.4576979056214 * S^2 of state 1 0.3176528569760827E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.803406 GB ] [ VIRT MEM : 15.285625 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5740.653389 s ] [ CPU TIME: 725536.683775 s ] <<<<< .. * Number of generators 2621423 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.921768 GB ] [ VIRT MEM : 15.403805 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5741.456591 s ] [ CPU TIME: 725628.501747 s ] <<<<< .. * Number of selectors 2621423 * pt2_n_tasks_max 263 * PT2 Energy denominator -231.4576979056214 .. >>>>> [ RES MEM : 4.333599 GB ] [ VIRT MEM : 15.843281 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5742.198668 s ] [ CPU TIME: 725723.484150 s ] <<<<< .. * Number of generators 2621423 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.353237 GB ] [ VIRT MEM : 15.864769 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5742.237807 s ] [ CPU TIME: 725728.494057 s ] <<<<< .. * Number of selectors 2621423 * pt2_n_tasks_max 263 * Number of tasks 2912873 * Number of fragmented tasks 12267 * Number of threads for PT2 128 * Memory (Gb) 50.31567775163799 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -231.523393 0.940E-03 0.514686 0.973E-02 0.008627 0.109E-03 1581.2276 4 -231.523265 0.647E-03 0.512518 0.695E-02 0.008625 0.730E-04 1922.2788 5 -231.523710 0.714E-03 0.516513 0.695E-02 0.008678 0.843E-04 2202.3535 6 -231.523463 0.631E-03 0.513758 0.630E-02 0.008656 0.717E-04 2463.5677 7 -231.523568 0.533E-03 0.513678 0.529E-02 0.008682 0.640E-04 2677.2733 8 -231.524210 0.819E-03 0.518970 0.726E-02 0.008766 0.104E-03 2933.9796 9 -231.524388 0.742E-03 0.520874 0.667E-02 0.008783 0.926E-04 3225.8395 10 -231.524358 0.662E-03 0.520717 0.595E-02 0.008778 0.827E-04 3278.0125 11 -231.524344 0.597E-03 0.520128 0.540E-02 0.008783 0.747E-04 3343.9693 12 -231.524456 0.563E-03 0.521335 0.508E-02 0.008791 0.702E-04 3523.1888 13 -231.524332 0.523E-03 0.520404 0.469E-02 0.008774 0.656E-04 3584.0574 14 -231.524384 0.487E-03 0.520845 0.435E-02 0.008780 0.610E-04 3797.3641 15 -231.524323 0.458E-03 0.520335 0.409E-02 0.008772 0.575E-04 3954.2992 16 -231.524785 0.635E-03 0.525408 0.642E-02 0.008815 0.691E-04 3976.1674 17 -231.524812 0.596E-03 0.525671 0.602E-02 0.008819 0.651E-04 4026.2639 18 -231.524904 0.569E-03 0.526398 0.572E-02 0.008831 0.625E-04 4177.6107 19 -231.525253 0.644E-03 0.529933 0.649E-02 0.008865 0.688E-04 4387.7869 20 -231.525366 0.621E-03 0.530594 0.618E-02 0.008885 0.681E-04 4609.8266 21 -231.525393 0.589E-03 0.530736 0.586E-02 0.008890 0.649E-04 4642.5430 22 -231.525410 0.562E-03 0.530994 0.559E-02 0.008890 0.618E-04 4712.2495 23 -231.525710 0.616E-03 0.534040 0.617E-02 0.008920 0.663E-04 4774.0919 24 -231.525703 0.590E-03 0.533969 0.590E-02 0.008919 0.634E-04 4850.8741 25 -231.525650 0.558E-03 0.533378 0.564E-02 0.008914 0.593E-04 4898.0234 26 -231.525485 0.562E-03 0.531984 0.559E-02 0.008893 0.607E-04 4938.5587 27 -231.525448 0.541E-03 0.531803 0.538E-02 0.008888 0.587E-04 5127.1289 28 -231.525397 0.517E-03 0.531129 0.514E-02 0.008885 0.563E-04 5281.6404 29 -231.525493 0.508E-03 0.532354 0.511E-02 0.008892 0.547E-04 5433.7635 30 -231.525471 0.491E-03 0.532032 0.494E-02 0.008890 0.529E-04 5563.2636 31 -231.525446 0.476E-03 0.532089 0.478E-02 0.008884 0.515E-04 5612.5688 32 -231.525489 0.464E-03 0.532667 0.468E-02 0.008885 0.499E-04 5743.1031 33 -231.525453 0.451E-03 0.532237 0.455E-02 0.008883 0.484E-04 5831.1986 34 -231.525515 0.440E-03 0.532735 0.441E-02 0.008891 0.476E-04 6012.3897 35 -231.525525 0.428E-03 0.532765 0.428E-02 0.008893 0.463E-04 6062.0736 36 -231.525530 0.416E-03 0.532907 0.416E-02 0.008893 0.450E-04 6116.1365 37 -231.525551 0.405E-03 0.533102 0.405E-02 0.008895 0.438E-04 6157.3952 38 -231.525598 0.397E-03 0.533443 0.396E-02 0.008901 0.431E-04 6191.7450 39 -231.525574 0.392E-03 0.533210 0.391E-02 0.008899 0.425E-04 6234.8428 40 -231.525782 0.435E-03 0.535271 0.434E-02 0.008921 0.468E-04 6282.8738 41 -231.525869 0.433E-03 0.536228 0.434E-02 0.008929 0.464E-04 6403.6124 42 -231.525880 0.423E-03 0.536463 0.424E-02 0.008928 0.452E-04 6510.1350 43 -231.525916 0.414E-03 0.536892 0.416E-02 0.008931 0.443E-04 6651.8925 44 -231.525941 0.405E-03 0.537191 0.407E-02 0.008933 0.433E-04 6685.2328 45 -231.525996 0.397E-03 0.537622 0.401E-02 0.008940 0.420E-04 6743.3439 46 -231.526086 0.399E-03 0.538947 0.414E-02 0.008945 0.413E-04 6768.6388 47 -231.526138 0.396E-03 0.539622 0.411E-02 0.008949 0.411E-04 6874.2716 48 -231.526131 0.388E-03 0.539503 0.403E-02 0.008948 0.402E-04 6913.8566 49 -231.526210 0.388E-03 0.540502 0.407E-02 0.008954 0.398E-04 6958.3096 50 -231.526277 0.379E-03 0.540939 0.399E-02 0.008967 0.387E-04 7013.1277 51 -231.526262 0.373E-03 0.540874 0.392E-02 0.008963 0.383E-04 7060.5190 52 -231.526193 0.372E-03 0.540150 0.391E-02 0.008956 0.382E-04 7107.2992 53 -231.526164 0.366E-03 0.539824 0.385E-02 0.008954 0.375E-04 7138.9200 54 -231.526156 0.360E-03 0.539819 0.378E-02 0.008952 0.369E-04 7187.7230 55 -231.526294 0.374E-03 0.541259 0.395E-02 0.008965 0.379E-04 7233.6338 56 -231.526283 0.367E-03 0.541240 0.388E-02 0.008963 0.373E-04 7260.7597 57 -231.526265 0.361E-03 0.540995 0.382E-02 0.008962 0.366E-04 7276.8067 58 -231.526213 0.357E-03 0.540391 0.378E-02 0.008958 0.362E-04 7334.8167 59 -231.526222 0.351E-03 0.540483 0.372E-02 0.008959 0.356E-04 7350.5207 60 -231.526201 0.346E-03 0.540211 0.367E-02 0.008958 0.350E-04 7384.0086 61 -231.526177 0.343E-03 0.539753 0.363E-02 0.008959 0.346E-04 7424.5591 62 -231.526139 0.339E-03 0.539330 0.360E-02 0.008956 0.342E-04 7453.2805 63 -231.526168 0.335E-03 0.539628 0.355E-02 0.008959 0.338E-04 7496.8215 64 -231.526149 0.330E-03 0.539351 0.351E-02 0.008958 0.333E-04 7503.2361 65 -231.526197 0.329E-03 0.539910 0.350E-02 0.008962 0.330E-04 7519.7771 66 -231.526343 0.346E-03 0.541334 0.364E-02 0.008977 0.349E-04 7523.5843 67 -231.526359 0.341E-03 0.541501 0.359E-02 0.008978 0.344E-04 7544.1874 68 -231.526310 0.340E-03 0.540993 0.357E-02 0.008974 0.342E-04 7571.2098 69 -231.526278 0.336E-03 0.540670 0.354E-02 0.008970 0.339E-04 7611.2047 70 -231.526305 0.333E-03 0.540904 0.349E-02 0.008973 0.336E-04 7616.2504 71 -231.526301 0.328E-03 0.540993 0.345E-02 0.008972 0.332E-04 7657.4215 72 -231.526284 0.327E-03 0.540759 0.341E-02 0.008971 0.335E-04 7666.2272 73 -231.526302 0.323E-03 0.540930 0.337E-02 0.008973 0.331E-04 7684.7636 74 -231.526308 0.319E-03 0.540983 0.332E-02 0.008974 0.326E-04 7731.1188 75 -231.526288 0.315E-03 0.540727 0.329E-02 0.008973 0.322E-04 7747.5352 76 -231.526306 0.311E-03 0.540878 0.325E-02 0.008975 0.318E-04 7770.0295 77 -231.526317 0.307E-03 0.540984 0.321E-02 0.008976 0.314E-04 7812.1763 78 -231.526250 0.311E-03 0.540311 0.324E-02 0.008969 0.318E-04 7850.5735 79 -231.526287 0.312E-03 0.540611 0.324E-02 0.008973 0.320E-04 7856.5242 80 -231.526281 0.309E-03 0.540541 0.320E-02 0.008972 0.316E-04 7899.3900 81 -231.526315 0.307E-03 0.540825 0.317E-02 0.008976 0.315E-04 7912.5720 82 -231.526239 0.312E-03 0.540065 0.322E-02 0.008969 0.319E-04 7952.0066 83 -231.526257 0.309E-03 0.540234 0.319E-02 0.008971 0.316E-04 7956.5825 84 -231.526287 0.307E-03 0.540464 0.316E-02 0.008976 0.315E-04 7994.0342 85 -231.526300 0.303E-03 0.540582 0.312E-02 0.008977 0.312E-04 8021.6473 86 -231.526280 0.300E-03 0.540397 0.309E-02 0.008975 0.309E-04 8058.3202 87 -231.526267 0.297E-03 0.540295 0.306E-02 0.008973 0.306E-04 8094.4418 88 -231.526302 0.294E-03 0.540566 0.303E-02 0.008978 0.303E-04 8098.0222 89 -231.526308 0.291E-03 0.540589 0.299E-02 0.008979 0.300E-04 8126.3534 90 -231.526343 0.290E-03 0.540935 0.298E-02 0.008983 0.299E-04 8133.3030 91 -231.526358 0.287E-03 0.541142 0.295E-02 0.008984 0.296E-04 8178.5322 92 -231.526353 0.284E-03 0.541170 0.292E-02 0.008982 0.293E-04 8201.6585 93 -231.526358 0.281E-03 0.541184 0.289E-02 0.008983 0.290E-04 8230.7216 94 -231.526385 0.279E-03 0.541501 0.287E-02 0.008986 0.288E-04 8238.5802 95 -231.526351 0.278E-03 0.541157 0.287E-02 0.008982 0.287E-04 8255.1685 96 -231.526360 0.276E-03 0.541250 0.284E-02 0.008983 0.284E-04 8285.8854 97 -231.526356 0.273E-03 0.541194 0.281E-02 0.008983 0.280E-04 8323.3755 98 -231.526325 0.272E-03 0.540872 0.280E-02 0.008980 0.279E-04 8337.8284 99 -231.526308 0.270E-03 0.540671 0.278E-02 0.008978 0.277E-04 8338.9899 100 -231.526265 0.270E-03 0.540272 0.278E-02 0.008973 0.278E-04 8364.7397 101 -231.526329 0.275E-03 0.540919 0.283E-02 0.008980 0.284E-04 8378.6822 103 -231.526334 0.271E-03 0.540951 0.278E-02 0.008981 0.279E-04 8416.4702 104 -231.526320 0.269E-03 0.540831 0.277E-02 0.008979 0.276E-04 8461.1741 105 -231.526339 0.267E-03 0.541059 0.275E-02 0.008981 0.274E-04 8495.0219 106 -231.526325 0.265E-03 0.540932 0.273E-02 0.008979 0.272E-04 8503.0047 107 -231.526291 0.264E-03 0.540548 0.273E-02 0.008976 0.271E-04 8516.4415 109 -231.526233 0.263E-03 0.539933 0.272E-02 0.008970 0.270E-04 8537.5806 110 -231.526220 0.261E-03 0.539848 0.270E-02 0.008968 0.268E-04 8558.7386 111 -231.526274 0.265E-03 0.540393 0.273E-02 0.008973 0.271E-04 8591.4249 112 -231.526303 0.264E-03 0.540736 0.272E-02 0.008976 0.270E-04 8601.1720 113 -231.526290 0.261E-03 0.540582 0.271E-02 0.008975 0.265E-04 8633.4944 114 -231.526262 0.260E-03 0.540270 0.270E-02 0.008973 0.264E-04 8669.4530 115 -231.526242 0.259E-03 0.540025 0.269E-02 0.008971 0.262E-04 8691.7821 116 -231.526261 0.257E-03 0.540273 0.268E-02 0.008973 0.260E-04 8696.1619 117 -231.526249 0.255E-03 0.540189 0.266E-02 0.008971 0.258E-04 8701.0141 118 -231.526222 0.254E-03 0.539948 0.265E-02 0.008968 0.258E-04 8724.6324 119 -231.526207 0.253E-03 0.539798 0.263E-02 0.008966 0.257E-04 8734.1499 120 -231.526201 0.251E-03 0.539815 0.261E-02 0.008964 0.255E-04 8774.7902 121 -231.526194 0.249E-03 0.539795 0.258E-02 0.008963 0.253E-04 8778.8639 122 -231.526195 0.247E-03 0.539864 0.256E-02 0.008963 0.251E-04 8808.3037 123 -231.526165 0.246E-03 0.539531 0.256E-02 0.008960 0.250E-04 8847.1762 124 -231.526118 0.245E-03 0.539218 0.255E-02 0.008953 0.248E-04 8887.9311 125 -231.526136 0.244E-03 0.539418 0.254E-02 0.008954 0.246E-04 8921.9439 126 -231.526112 0.243E-03 0.539163 0.253E-02 0.008952 0.245E-04 8959.7168 127 -231.526129 0.241E-03 0.539269 0.251E-02 0.008955 0.244E-04 8970.1687 128 -231.526105 0.241E-03 0.539021 0.251E-02 0.008952 0.244E-04 9007.1128 129 -231.526074 0.241E-03 0.538705 0.251E-02 0.008949 0.244E-04 9015.8261 130 -231.526057 0.240E-03 0.538538 0.249E-02 0.008947 0.243E-04 9018.5679 131 -231.526040 0.238E-03 0.538318 0.248E-02 0.008946 0.241E-04 9053.9311 132 -231.526040 0.237E-03 0.538298 0.247E-02 0.008946 0.239E-04 9059.2665 133 -231.526025 0.235E-03 0.538115 0.246E-02 0.008945 0.237E-04 9068.1382 134 -231.526022 0.234E-03 0.538055 0.244E-02 0.008945 0.235E-04 9095.8622 135 -231.526002 0.233E-03 0.537858 0.243E-02 0.008943 0.235E-04 9109.9253 136 -231.525996 0.231E-03 0.537816 0.242E-02 0.008942 0.233E-04 9132.4954 137 -231.526061 0.239E-03 0.538508 0.250E-02 0.008948 0.239E-04 9171.4191 138 -231.526048 0.237E-03 0.538405 0.248E-02 0.008946 0.238E-04 9202.7444 139 -231.526057 0.236E-03 0.538463 0.246E-02 0.008948 0.237E-04 9210.7718 140 -231.526044 0.233E-03 0.538348 0.246E-02 0.008946 0.230E-04 9212.8511 141 -231.526052 0.231E-03 0.538383 0.244E-02 0.008947 0.229E-04 9236.4423 142 -231.526035 0.230E-03 0.538188 0.243E-02 0.008946 0.228E-04 9265.2670 143 -231.526003 0.231E-03 0.537897 0.243E-02 0.008942 0.229E-04 9301.3859 144 -231.525974 0.231E-03 0.537600 0.243E-02 0.008940 0.229E-04 9317.6949 145 -231.526007 0.232E-03 0.537984 0.245E-02 0.008942 0.229E-04 9327.7569 146 -231.526044 0.233E-03 0.538406 0.247E-02 0.008945 0.230E-04 9346.8862 147 -231.526082 0.235E-03 0.538887 0.250E-02 0.008948 0.230E-04 9383.6560 148 -231.526094 0.233E-03 0.539021 0.248E-02 0.008949 0.228E-04 9405.4505 149 -231.526109 0.232E-03 0.539228 0.247E-02 0.008949 0.227E-04 9436.5986 151 -231.526061 0.232E-03 0.538760 0.246E-02 0.008944 0.228E-04 9464.3837 152 -231.526051 0.231E-03 0.538666 0.245E-02 0.008943 0.226E-04 9500.6418 153 -231.526029 0.230E-03 0.538441 0.244E-02 0.008941 0.226E-04 9533.6396 154 -231.526052 0.230E-03 0.538737 0.244E-02 0.008942 0.225E-04 9563.2042 155 -231.526119 0.238E-03 0.539450 0.253E-02 0.008949 0.232E-04 9597.4045 156 -231.526099 0.237E-03 0.539234 0.252E-02 0.008947 0.231E-04 9616.8693 157 -231.526086 0.236E-03 0.539095 0.251E-02 0.008946 0.230E-04 9638.4416 158 -231.526079 0.235E-03 0.539021 0.250E-02 0.008945 0.229E-04 9655.6291 159 -231.526108 0.236E-03 0.539322 0.251E-02 0.008948 0.228E-04 9685.7039 160 -231.526121 0.234E-03 0.539502 0.250E-02 0.008948 0.227E-04 9708.6108 161 -231.526135 0.233E-03 0.539708 0.250E-02 0.008949 0.226E-04 9713.9696 162 -231.526130 0.232E-03 0.539641 0.248E-02 0.008949 0.224E-04 9727.7684 163 -231.526129 0.231E-03 0.539664 0.247E-02 0.008948 0.223E-04 9761.9333 165 -231.526108 0.228E-03 0.539438 0.244E-02 0.008947 0.221E-04 9797.0664 167 -231.526088 0.227E-03 0.539264 0.243E-02 0.008944 0.219E-04 9813.9620 168 -231.526115 0.227E-03 0.539554 0.243E-02 0.008947 0.219E-04 9837.7972 169 -231.526100 0.226E-03 0.539430 0.242E-02 0.008945 0.219E-04 9867.0258 170 -231.526084 0.225E-03 0.539150 0.240E-02 0.008945 0.218E-04 9906.4915 171 -231.526122 0.227E-03 0.539583 0.243E-02 0.008949 0.219E-04 9933.8741 172 -231.526124 0.225E-03 0.539599 0.241E-02 0.008949 0.218E-04 9967.7045 173 -231.526127 0.224E-03 0.539634 0.240E-02 0.008949 0.216E-04 9975.0690 174 -231.526117 0.223E-03 0.539533 0.239E-02 0.008948 0.215E-04 10002.9096 175 -231.526099 0.223E-03 0.539313 0.239E-02 0.008947 0.215E-04 10033.8292 176 -231.526120 0.222E-03 0.539525 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0.008964 0.142E-04 12549.6314 351 -231.526300 0.143E-03 0.541502 0.154E-02 0.008966 0.138E-04 12558.3628 352 -231.526291 0.143E-03 0.541410 0.154E-02 0.008965 0.137E-04 12573.5609 353 -231.526292 0.143E-03 0.541397 0.153E-02 0.008965 0.137E-04 12576.6739 354 -231.526287 0.142E-03 0.541344 0.153E-02 0.008965 0.137E-04 12578.4582 355 -231.526292 0.142E-03 0.541390 0.152E-02 0.008965 0.136E-04 12583.7619 356 -231.526294 0.141E-03 0.541422 0.152E-02 0.008965 0.136E-04 12590.8406 357 -231.526288 0.141E-03 0.541364 0.152E-02 0.008965 0.136E-04 12612.8113 358 -231.526277 0.141E-03 0.541272 0.152E-02 0.008964 0.136E-04 12616.6487 359 -231.526282 0.141E-03 0.541309 0.151E-02 0.008964 0.136E-04 12635.7777 360 -231.526279 0.141E-03 0.541269 0.151E-02 0.008964 0.135E-04 12647.0011 361 -231.526280 0.140E-03 0.541285 0.150E-02 0.008964 0.135E-04 12671.3790 362 -231.526277 0.140E-03 0.541250 0.150E-02 0.008964 0.135E-04 12686.1103 363 -231.526281 0.139E-03 0.541316 0.150E-02 0.008964 0.134E-04 12689.6148 364 -231.526282 0.139E-03 0.541351 0.149E-02 0.008964 0.134E-04 12707.9017 365 -231.526273 0.139E-03 0.541263 0.149E-02 0.008963 0.134E-04 12714.8646 367 -231.526279 0.139E-03 0.541302 0.149E-02 0.008963 0.134E-04 12724.7702 368 -231.526280 0.138E-03 0.541313 0.148E-02 0.008964 0.133E-04 12730.2118 369 -231.526274 0.138E-03 0.541246 0.148E-02 0.008963 0.133E-04 12741.2991 370 -231.526275 0.138E-03 0.541257 0.148E-02 0.008963 0.133E-04 12748.1100 371 -231.526284 0.138E-03 0.541325 0.148E-02 0.008964 0.133E-04 12772.6649 372 -231.526282 0.137E-03 0.541302 0.147E-02 0.008964 0.132E-04 12790.6828 373 -231.526286 0.137E-03 0.541328 0.147E-02 0.008965 0.132E-04 12799.9360 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 8.964835432907761E-003 ------- .. >>>>> [ RES MEM : 5.319492 GB ] [ VIRT MEM : 16.381466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18561.456510 s ] [ CPU TIME: 2361701.483472 s ] <<<<< .. * Number of generators 2621423 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.317047 GB ] [ VIRT MEM : 16.381470 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18561.520470 s ] [ CPU TIME: 2361709.670882 s ] <<<<< .. * Number of selectors 2621423 * pt2_n_tasks_max 263 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9153891221605323 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.45769791 # PT2 -0.06858851 0.00013687 # rPT2 -0.06797909 0.00013565 # # E+PT2 -231.52628642 0.00013687 # E+rPT2 -231.52567700 0.00013565 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 3.176528569760827E-003 E = -231.457697905621 Variance = 0.541328116405900 +/- 1.467530596921144E-003 PT norm = 9.468281487634259E-002 +/- 6.975982788861402E-005 PT2 = -6.858851298027591E-002 +/- 1.368670868250223E-004 rPT2 = -6.797909161110380E-002 +/- 1.356509979520723E-004 E+PT2 = -231.526286418602 +/- 1.368670868250223E-004 E+rPT2 = -231.525676997233 +/- 1.356509979520723E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818464995 Ven = -945.299972428622 Vee = 278.680148080981 Vecp = 0.000000000000000E+000 T = 231.282307977026 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0748 -231.58518933 -0.0824 -231.58033640 -0.0902 -231.58014536 -0.0992 -231.58086594 -0.1109 -231.58012188 -0.1275 -231.57801726 -0.1507 -231.57512313 =========== =================== * Number of unique alpha determinants 384819 * Number of unique beta determinants 384821 .. >>>>> [ RES MEM : 5.124607 GB ] [ VIRT MEM : 17.102566 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18653.243250 s ] [ CPU TIME: 2373086.308139 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) 9.363793604075909 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -231.4576979056 0.003177 0.168E-02 1 -231.4698874499 0.003133 0.224E-03 2 -231.4702136439 0.003279 0.201E-04 3 -231.4702690332 0.003346 0.238E-05 4 -231.4702830421 0.003365 0.682E-06 5 -231.4702878112 0.003370 0.219E-06 6 -231.4702891595 0.003375 0.538E-07 7 -231.4702894829 0.003377 0.128E-07 8 -231.4702895547 0.003378 0.316E-08 9 -231.4702895728 0.003379 0.815E-09 10 -231.4702895777 0.003380 0.228E-09 11 -231.4702895790 0.003380 0.621E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 11.226929 GB ] [ VIRT MEM : 24.571358 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19639.932852 s ] [ CPU TIME: 2496296.961897 s ] <<<<< .. .. >>>>> [ RES MEM : 5.523758 GB ] [ VIRT MEM : 17.524467 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19640.421431 s ] [ CPU TIME: 2496309.337897 s ] <<<<< .. * Energy of state 1 -231.4702895790287 * S^2 of state 1 0.3380452975486541E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 5.079029 GB ] [ VIRT MEM : 17.051769 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19669.910763 s ] [ CPU TIME: 2496604.853635 s ] <<<<< .. * Number of generators 5242854 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.291733 GB ] [ VIRT MEM : 17.266624 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19671.461460 s ] [ CPU TIME: 2496745.978587 s ] <<<<< .. * Number of selectors 5242854 * pt2_n_tasks_max 525 * PT2 Energy denominator -231.4702895790287 .. >>>>> [ RES MEM : 6.073009 GB ] [ VIRT MEM : 18.090858 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19673.324260 s ] [ CPU TIME: 2496976.991592 s ] <<<<< .. * Number of generators 5242854 * Number of comb teeth 100 .. >>>>> [ RES MEM : 6.111832 GB ] [ VIRT MEM : 18.129925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19673.398212 s ] [ CPU TIME: 2496980.566089 s ] <<<<< .. * Number of selectors 5242854 * pt2_n_tasks_max 525 * Number of tasks 5746485 * Number of fragmented tasks 13132 * Number of threads for PT2 128 * Memory (Gb) 73.36915571458638 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -231.531176 0.957E-03 0.492409 0.131E-01 0.007798 0.710E-04 4923.0384 4 -231.531252 0.646E-03 0.490091 0.918E-02 0.007832 0.592E-04 5969.6929 5 -231.531184 0.493E-03 0.488986 0.704E-02 0.007832 0.447E-04 6845.0815 6 -231.531727 0.698E-03 0.493093 0.719E-02 0.007902 0.804E-04 7694.6155 7 -231.532485 0.984E-03 0.499958 0.936E-02 0.007982 0.108E-03 8437.8087 8 -231.531701 0.117E-02 0.492823 0.109E-01 0.007896 0.129E-03 9292.2969 9 -231.531914 0.105E-02 0.494127 0.970E-02 0.007926 0.118E-03 10174.0845 10 -231.531576 0.100E-02 0.490303 0.950E-02 0.007896 0.109E-03 10391.9002 11 -231.531639 0.902E-03 0.491933 0.873E-02 0.007891 0.972E-04 10572.4847 12 -231.532034 0.927E-03 0.496726 0.940E-02 0.007925 0.970E-04 11129.6749 13 -231.532284 0.870E-03 0.499842 0.907E-02 0.007945 0.887E-04 11281.4602 14 -231.532149 0.816E-03 0.498391 0.851E-02 0.007932 0.830E-04 11990.9342 15 -231.532061 0.762E-03 0.497125 0.801E-02 0.007929 0.772E-04 12388.9288 16 -231.532258 0.740E-03 0.499436 0.784E-02 0.007946 0.743E-04 12449.3888 17 -231.532185 0.698E-03 0.498553 0.741E-02 0.007939 0.700E-04 12589.6620 18 -231.532061 0.667E-03 0.497305 0.708E-02 0.007927 0.665E-04 12921.5075 19 -231.532167 0.640E-03 0.498711 0.684E-02 0.007935 0.633E-04 13592.5793 20 -231.532091 0.611E-03 0.497662 0.657E-02 0.007930 0.602E-04 14301.9636 21 -231.531960 0.596E-03 0.495935 0.649E-02 0.007923 0.577E-04 14382.6422 22 -231.531786 0.602E-03 0.494343 0.643E-02 0.007902 0.598E-04 14622.2569 23 -231.531784 0.575E-03 0.494747 0.615E-02 0.007897 0.574E-04 14838.7156 24 -231.531608 0.578E-03 0.492947 0.616E-02 0.007878 0.582E-04 15145.2428 25 -231.531449 0.578E-03 0.491133 0.620E-02 0.007865 0.572E-04 15299.0772 26 -231.531453 0.556E-03 0.491206 0.595E-02 0.007866 0.549E-04 15406.5785 27 -231.531526 0.539E-03 0.491751 0.575E-02 0.007874 0.534E-04 16002.7044 28 -231.531577 0.522E-03 0.492393 0.558E-02 0.007877 0.515E-04 16483.3343 29 -231.531522 0.507E-03 0.491858 0.541E-02 0.007872 0.500E-04 17003.0187 30 -231.531519 0.490E-03 0.491977 0.522E-02 0.007869 0.484E-04 17456.5044 31 -231.531470 0.478E-03 0.491300 0.513E-02 0.007866 0.467E-04 17581.0656 32 -231.531522 0.465E-03 0.491899 0.500E-02 0.007870 0.454E-04 18053.7928 33 -231.531483 0.453E-03 0.491506 0.487E-02 0.007865 0.442E-04 18287.6560 34 -231.531426 0.445E-03 0.491002 0.476E-02 0.007859 0.437E-04 18829.6974 35 -231.531346 0.440E-03 0.490162 0.470E-02 0.007851 0.432E-04 18963.0935 36 -231.531290 0.431E-03 0.489617 0.460E-02 0.007845 0.424E-04 19117.7309 37 -231.531326 0.413E-03 0.490013 0.441E-02 0.007848 0.410E-04 19236.5052 38 -231.531257 0.408E-03 0.489261 0.436E-02 0.007842 0.404E-04 19338.1644 39 -231.531340 0.406E-03 0.490154 0.434E-02 0.007850 0.401E-04 19516.1340 40 -231.531297 0.403E-03 0.489593 0.431E-02 0.007847 0.398E-04 19643.3018 41 -231.531240 0.397E-03 0.489117 0.423E-02 0.007841 0.395E-04 20073.5115 42 -231.531177 0.393E-03 0.488409 0.419E-02 0.007835 0.389E-04 20405.1101 43 -231.531295 0.400E-03 0.489611 0.425E-02 0.007846 0.396E-04 20788.8546 44 -231.531404 0.406E-03 0.490737 0.430E-02 0.007857 0.402E-04 20883.6623 45 -231.531320 0.405E-03 0.489959 0.428E-02 0.007848 0.403E-04 21066.2036 46 -231.531425 0.410E-03 0.490980 0.431E-02 0.007860 0.412E-04 21138.2701 47 -231.531316 0.416E-03 0.489868 0.436E-02 0.007849 0.416E-04 21459.3100 48 -231.531421 0.421E-03 0.491086 0.444E-02 0.007857 0.416E-04 21583.2217 49 -231.531292 0.428E-03 0.489908 0.449E-02 0.007843 0.425E-04 21750.4978 50 -231.531353 0.421E-03 0.490466 0.442E-02 0.007849 0.418E-04 21907.4560 51 -231.531342 0.413E-03 0.490278 0.433E-02 0.007849 0.409E-04 22045.9212 52 -231.531347 0.405E-03 0.490458 0.425E-02 0.007848 0.402E-04 22177.7004 53 -231.531305 0.396E-03 0.490129 0.417E-02 0.007842 0.390E-04 22269.4880 54 -231.531378 0.395E-03 0.490667 0.413E-02 0.007851 0.394E-04 22421.8002 55 -231.531370 0.388E-03 0.490608 0.406E-02 0.007851 0.386E-04 22551.5072 56 -231.531394 0.386E-03 0.490766 0.401E-02 0.007854 0.387E-04 22628.0835 57 -231.531440 0.382E-03 0.491274 0.397E-02 0.007858 0.382E-04 22685.7133 58 -231.531430 0.375E-03 0.491180 0.390E-02 0.007856 0.376E-04 22827.0446 59 -231.531417 0.369E-03 0.491134 0.383E-02 0.007854 0.370E-04 22887.1664 60 -231.531324 0.369E-03 0.490231 0.384E-02 0.007844 0.370E-04 22996.4507 61 -231.531315 0.363E-03 0.490059 0.378E-02 0.007844 0.364E-04 23123.2583 62 -231.531348 0.359E-03 0.490407 0.373E-02 0.007847 0.359E-04 23239.7469 63 -231.531428 0.362E-03 0.491341 0.379E-02 0.007853 0.359E-04 23403.7844 64 -231.531480 0.365E-03 0.491806 0.381E-02 0.007858 0.360E-04 23457.7505 65 -231.531455 0.360E-03 0.491516 0.376E-02 0.007856 0.355E-04 23503.3923 67 -231.531470 0.357E-03 0.491744 0.372E-02 0.007857 0.352E-04 23584.0437 68 -231.531491 0.352E-03 0.492065 0.367E-02 0.007858 0.347E-04 23669.9103 69 -231.531497 0.347E-03 0.491972 0.362E-02 0.007860 0.343E-04 23776.5473 70 -231.531508 0.342E-03 0.491963 0.357E-02 0.007863 0.339E-04 23794.3656 71 -231.531484 0.337E-03 0.491697 0.353E-02 0.007861 0.332E-04 23921.0596 72 -231.531450 0.334E-03 0.491377 0.350E-02 0.007857 0.330E-04 23931.5909 73 -231.531420 0.331E-03 0.491053 0.346E-02 0.007854 0.327E-04 23971.6490 74 -231.531430 0.327E-03 0.491189 0.342E-02 0.007854 0.322E-04 24104.4789 75 -231.531418 0.322E-03 0.490967 0.338E-02 0.007854 0.318E-04 24147.3263 76 -231.531399 0.317E-03 0.490864 0.332E-02 0.007851 0.315E-04 24211.6046 77 -231.531423 0.314E-03 0.491203 0.329E-02 0.007852 0.311E-04 24344.2794 78 -231.531477 0.314E-03 0.491769 0.330E-02 0.007858 0.312E-04 24433.8225 79 -231.531496 0.311E-03 0.491981 0.326E-02 0.007859 0.308E-04 24447.2889 80 -231.531471 0.308E-03 0.491757 0.323E-02 0.007856 0.306E-04 24579.9464 81 -231.531468 0.304E-03 0.491570 0.319E-02 0.007858 0.303E-04 24622.2132 82 -231.531421 0.304E-03 0.491055 0.320E-02 0.007853 0.303E-04 24713.5113 83 -231.531374 0.304E-03 0.490554 0.320E-02 0.007849 0.302E-04 24728.3397 84 -231.531361 0.298E-03 0.490408 0.315E-02 0.007848 0.295E-04 24828.2510 85 -231.531338 0.296E-03 0.490182 0.312E-02 0.007845 0.292E-04 24910.7594 86 -231.531361 0.293E-03 0.490431 0.309E-02 0.007847 0.290E-04 25022.8640 87 -231.531409 0.294E-03 0.490875 0.309E-02 0.007852 0.291E-04 25113.3538 88 -231.531483 0.300E-03 0.491547 0.312E-02 0.007861 0.300E-04 25120.6167 89 -231.531522 0.299E-03 0.492061 0.313E-02 0.007864 0.298E-04 25206.1790 90 -231.531521 0.296E-03 0.492029 0.310E-02 0.007864 0.294E-04 25227.2821 91 -231.531514 0.292E-03 0.491960 0.306E-02 0.007864 0.291E-04 25354.2068 92 -231.531549 0.291E-03 0.492231 0.304E-02 0.007868 0.291E-04 25430.4459 93 -231.531524 0.289E-03 0.491899 0.303E-02 0.007866 0.288E-04 25517.5144 94 -231.531533 0.281E-03 0.491994 0.296E-02 0.007867 0.279E-04 25547.4044 95 -231.531522 0.278E-03 0.491954 0.293E-02 0.007865 0.277E-04 25593.8955 96 -231.531538 0.276E-03 0.492105 0.290E-02 0.007867 0.274E-04 25677.3536 97 -231.531529 0.273E-03 0.492002 0.288E-02 0.007867 0.272E-04 25780.3010 98 -231.531555 0.272E-03 0.492300 0.286E-02 0.007869 0.270E-04 25829.4774 99 -231.531538 0.269E-03 0.492024 0.285E-02 0.007868 0.267E-04 25839.1883 100 -231.531605 0.275E-03 0.492779 0.292E-02 0.007874 0.271E-04 25897.1780 101 -231.531584 0.273E-03 0.492478 0.290E-02 0.007873 0.269E-04 25955.5784 103 -231.531579 0.268E-03 0.492310 0.285E-02 0.007875 0.264E-04 26072.0048 104 -231.531533 0.270E-03 0.491829 0.287E-02 0.007870 0.266E-04 26192.5518 105 -231.531497 0.270E-03 0.491433 0.287E-02 0.007866 0.266E-04 26304.4775 106 -231.531477 0.268E-03 0.491196 0.285E-02 0.007865 0.264E-04 26308.6794 107 -231.531560 0.278E-03 0.492099 0.296E-02 0.007872 0.272E-04 26364.2652 108 -231.531587 0.277E-03 0.492393 0.295E-02 0.007874 0.270E-04 26368.8409 109 -231.531537 0.279E-03 0.491823 0.298E-02 0.007870 0.271E-04 26429.5245 110 -231.531486 0.281E-03 0.491253 0.301E-02 0.007866 0.272E-04 26493.1471 111 -231.531475 0.279E-03 0.491221 0.298E-02 0.007864 0.270E-04 26597.2213 112 -231.531497 0.274E-03 0.491465 0.293E-02 0.007866 0.266E-04 26626.4709 113 -231.531578 0.283E-03 0.492334 0.304E-02 0.007873 0.274E-04 26724.6038 114 -231.531547 0.283E-03 0.492042 0.302E-02 0.007870 0.274E-04 26829.1276 115 -231.531558 0.280E-03 0.492249 0.300E-02 0.007870 0.272E-04 26888.4164 116 -231.531537 0.279E-03 0.492010 0.299E-02 0.007868 0.270E-04 26892.8441 117 -231.531563 0.278E-03 0.492304 0.298E-02 0.007871 0.269E-04 26916.5079 118 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0.494871 0.143E-02 0.007895 0.128E-04 43172.3613 583 -231.531810 0.133E-03 0.494876 0.143E-02 0.007896 0.128E-04 43200.9810 584 -231.531806 0.133E-03 0.494840 0.143E-02 0.007896 0.128E-04 43248.5714 585 -231.531805 0.133E-03 0.494832 0.143E-02 0.007896 0.127E-04 43269.0142 586 -231.531809 0.133E-03 0.494873 0.143E-02 0.007896 0.127E-04 43291.1783 587 -231.531804 0.133E-03 0.494824 0.142E-02 0.007896 0.127E-04 43318.2968 588 -231.531808 0.132E-03 0.494848 0.142E-02 0.007896 0.127E-04 43324.8360 589 -231.531809 0.132E-03 0.494865 0.142E-02 0.007896 0.127E-04 43345.0268 590 -231.531807 0.132E-03 0.494850 0.142E-02 0.007896 0.126E-04 43352.6716 591 -231.531801 0.132E-03 0.494782 0.142E-02 0.007896 0.126E-04 43369.2728 593 -231.531806 0.132E-03 0.494838 0.142E-02 0.007896 0.126E-04 43426.0400 594 -231.531799 0.132E-03 0.494766 0.142E-02 0.007895 0.126E-04 43440.5644 595 -231.531808 0.132E-03 0.494864 0.142E-02 0.007896 0.126E-04 43466.0997 596 -231.531806 0.132E-03 0.494841 0.141E-02 0.007896 0.126E-04 43471.5703 597 -231.531800 0.132E-03 0.494772 0.141E-02 0.007895 0.126E-04 43484.0429 599 -231.531802 0.131E-03 0.494785 0.141E-02 0.007896 0.126E-04 43512.7740 600 -231.531803 0.131E-03 0.494790 0.141E-02 0.007896 0.125E-04 43513.9711 601 -231.531794 0.131E-03 0.494698 0.141E-02 0.007895 0.125E-04 43547.9919 602 -231.531785 0.131E-03 0.494602 0.141E-02 0.007894 0.125E-04 43580.2346 603 -231.531792 0.131E-03 0.494677 0.141E-02 0.007895 0.125E-04 43586.2673 604 -231.531787 0.131E-03 0.494621 0.141E-02 0.007894 0.125E-04 43598.3064 605 -231.531795 0.131E-03 0.494689 0.141E-02 0.007895 0.125E-04 43601.5330 606 -231.531796 0.131E-03 0.494702 0.140E-02 0.007895 0.125E-04 43641.4459 607 -231.531792 0.131E-03 0.494662 0.140E-02 0.007895 0.125E-04 43661.7076 608 -231.531793 0.130E-03 0.494683 0.140E-02 0.007895 0.125E-04 43713.1727 609 -231.531788 0.130E-03 0.494626 0.140E-02 0.007894 0.125E-04 43719.5586 610 -231.531786 0.130E-03 0.494610 0.140E-02 0.007894 0.125E-04 43725.0844 611 -231.531783 0.130E-03 0.494576 0.139E-02 0.007894 0.124E-04 43770.1204 612 -231.531785 0.130E-03 0.494592 0.139E-02 0.007894 0.124E-04 43798.4745 614 -231.531799 0.129E-03 0.494727 0.139E-02 0.007896 0.124E-04 43816.9369 615 -231.531809 0.129E-03 0.494838 0.139E-02 0.007897 0.124E-04 43825.8469 616 -231.531809 0.129E-03 0.494835 0.139E-02 0.007896 0.124E-04 43856.4714 617 -231.531802 0.129E-03 0.494764 0.139E-02 0.007896 0.124E-04 43863.9688 618 -231.531800 0.129E-03 0.494741 0.139E-02 0.007896 0.123E-04 43897.1326 619 -231.531799 0.129E-03 0.494726 0.138E-02 0.007896 0.123E-04 43919.7669 620 -231.531796 0.129E-03 0.494695 0.138E-02 0.007895 0.123E-04 43925.9642 621 -231.531793 0.128E-03 0.494664 0.138E-02 0.007895 0.123E-04 43941.4637 622 -231.531795 0.128E-03 0.494691 0.138E-02 0.007895 0.123E-04 43960.7340 623 -231.531794 0.128E-03 0.494670 0.138E-02 0.007895 0.123E-04 43971.2547 624 -231.531790 0.128E-03 0.494638 0.138E-02 0.007895 0.122E-04 43999.7416 625 -231.531793 0.128E-03 0.494666 0.137E-02 0.007895 0.122E-04 44034.3031 626 -231.531784 0.128E-03 0.494572 0.137E-02 0.007894 0.122E-04 44059.1230 627 -231.531793 0.128E-03 0.494644 0.137E-02 0.007895 0.123E-04 44089.2237 628 -231.531791 0.128E-03 0.494627 0.137E-02 0.007895 0.122E-04 44093.6345 629 -231.531783 0.128E-03 0.494535 0.137E-02 0.007894 0.123E-04 44101.1801 630 -231.531775 0.128E-03 0.494451 0.137E-02 0.007893 0.123E-04 44117.7466 631 -231.531781 0.128E-03 0.494513 0.137E-02 0.007894 0.123E-04 44119.5578 632 -231.531783 0.128E-03 0.494519 0.137E-02 0.007894 0.122E-04 44146.4947 633 -231.531778 0.128E-03 0.494473 0.137E-02 0.007894 0.122E-04 44176.6265 635 -231.531775 0.127E-03 0.494438 0.136E-02 0.007894 0.122E-04 44180.2042 636 -231.531776 0.127E-03 0.494449 0.136E-02 0.007894 0.122E-04 44184.8461 637 -231.531769 0.127E-03 0.494373 0.136E-02 0.007893 0.122E-04 44193.2916 638 -231.531772 0.127E-03 0.494396 0.136E-02 0.007893 0.121E-04 44236.8877 639 -231.531782 0.127E-03 0.494519 0.136E-02 0.007894 0.122E-04 44270.6723 640 -231.531774 0.127E-03 0.494436 0.136E-02 0.007893 0.122E-04 44300.9574 641 -231.531771 0.127E-03 0.494408 0.136E-02 0.007893 0.121E-04 44307.5460 642 -231.531771 0.127E-03 0.494409 0.136E-02 0.007893 0.121E-04 44321.5244 643 -231.531772 0.126E-03 0.494420 0.136E-02 0.007893 0.121E-04 44328.2059 644 -231.531768 0.126E-03 0.494382 0.136E-02 0.007893 0.121E-04 44336.6189 645 -231.531776 0.126E-03 0.494465 0.136E-02 0.007893 0.121E-04 44379.4654 646 -231.531786 0.127E-03 0.494578 0.136E-02 0.007894 0.121E-04 44388.8312 647 -231.531790 0.126E-03 0.494623 0.136E-02 0.007895 0.121E-04 44398.9656 648 -231.531785 0.126E-03 0.494579 0.136E-02 0.007894 0.121E-04 44409.8693 649 -231.531788 0.126E-03 0.494595 0.136E-02 0.007895 0.121E-04 44414.5533 650 -231.531785 0.126E-03 0.494559 0.135E-02 0.007894 0.121E-04 44419.2116 651 -231.531790 0.126E-03 0.494610 0.135E-02 0.007895 0.120E-04 44442.6159 652 -231.531788 0.126E-03 0.494585 0.135E-02 0.007895 0.120E-04 44444.3479 653 -231.531788 0.125E-03 0.494574 0.135E-02 0.007895 0.120E-04 44465.1853 655 -231.531787 0.125E-03 0.494564 0.134E-02 0.007895 0.119E-04 44467.8344 656 -231.531779 0.125E-03 0.494480 0.134E-02 0.007894 0.119E-04 44495.8327 657 -231.531785 0.125E-03 0.494557 0.134E-02 0.007894 0.119E-04 44526.6715 658 -231.531793 0.125E-03 0.494650 0.134E-02 0.007895 0.119E-04 44538.5571 659 -231.531789 0.125E-03 0.494612 0.134E-02 0.007895 0.119E-04 44553.3208 661 -231.531798 0.124E-03 0.494713 0.134E-02 0.007896 0.119E-04 44591.3898 662 -231.531797 0.124E-03 0.494706 0.134E-02 0.007895 0.119E-04 44611.9174 663 -231.531798 0.124E-03 0.494719 0.134E-02 0.007895 0.119E-04 44623.9837 664 -231.531794 0.124E-03 0.494686 0.133E-02 0.007895 0.118E-04 44647.9654 665 -231.531798 0.124E-03 0.494703 0.133E-02 0.007895 0.118E-04 44653.8933 666 -231.531809 0.124E-03 0.494823 0.134E-02 0.007897 0.119E-04 44678.2882 667 -231.531809 0.124E-03 0.494814 0.133E-02 0.007897 0.119E-04 44681.3435 668 -231.531820 0.124E-03 0.494911 0.134E-02 0.007898 0.119E-04 44684.1579 669 -231.531816 0.124E-03 0.494864 0.133E-02 0.007898 0.119E-04 44729.0400 670 -231.531816 0.124E-03 0.494871 0.133E-02 0.007897 0.119E-04 44738.6143 671 -231.531819 0.124E-03 0.494903 0.133E-02 0.007898 0.119E-04 44739.7855 672 -231.531814 0.124E-03 0.494865 0.133E-02 0.007897 0.119E-04 44769.2016 673 -231.531811 0.124E-03 0.494825 0.133E-02 0.007897 0.118E-04 44775.0612 674 -231.531811 0.123E-03 0.494819 0.133E-02 0.007897 0.118E-04 44790.0353 677 -231.531819 0.123E-03 0.494898 0.132E-02 0.007898 0.118E-04 44798.7952 678 -231.531818 0.123E-03 0.494888 0.132E-02 0.007898 0.118E-04 44819.7962 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 7.897698881371866E-003 ------- .. >>>>> [ RES MEM : 7.409794 GB ] [ VIRT MEM : 18.692543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64529.416366 s ] [ CPU TIME: 8216953.513072 s ] <<<<< .. * Number of generators 5242854 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 7.411541 GB ] [ VIRT MEM : 18.692543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64529.527496 s ] [ CPU TIME: 8216953.624069 s ] <<<<< .. * Number of selectors 5242854 * pt2_n_tasks_max 525 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9245495967188782 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.47028958 # PT2 -0.06152836 0.00012293 # rPT2 -0.06104623 0.00012196 # # E+PT2 -231.53181794 0.00012293 # E+rPT2 -231.53133581 0.00012196 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 3.380452975486541E-003 E = -231.470289579029 Variance = 0.494888240026782 +/- 1.320488037420668E-003 PT norm = 8.886899842673972E-002 +/- 6.625858186421214E-005 PT2 = -6.152835727963786E-002 +/- 1.229280219001891E-004 rPT2 = -6.104623251737343E-002 +/- 1.219647807873977E-004 E+PT2 = -231.531817936308 +/- 1.229280219001891E-004 E+rPT2 = -231.531335811546 +/- 1.219647807873977E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818464995 Ven = -945.316160805801 Vee = 278.657377196544 Vecp = 0.000000000000000E+000 T = 231.308675565234 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0680 -231.58116364 -0.0748 -231.58301499 -0.0824 -231.58108319 -0.0902 -231.58072441 -0.0992 -231.58106324 -0.1109 -231.58045835 -0.1275 -231.57871400 =========== =================== * Number of unique alpha determinants 644868 * Number of unique beta determinants 644853 .. >>>>> [ RES MEM : 7.935345 GB ] [ VIRT MEM : 20.812359 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64977.985994 s ] [ CPU TIME: 8267263.464282 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) 18.07251315191388 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -231.4702895790 0.003380 0.162E-02 1 -231.4823163010 0.003247 0.204E-03 2 -231.4826419224 0.003399 0.185E-04 3 -231.4826933816 0.003462 0.218E-05 4 -231.4827061279 0.003478 0.606E-06 5 -231.4827104051 0.003479 0.202E-06 6 -231.4827116981 0.003482 0.538E-07 7 -231.4827120337 0.003484 0.131E-07 8 -231.4827121103 0.003485 0.340E-08 9 -231.4827121298 0.003486 0.958E-09 10 -231.4827121356 0.003487 0.292E-09 11 -231.4827121374 0.003488 0.873E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 19.268002 GB ] [ VIRT MEM : 34.820179 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69889.446576 s ] [ CPU TIME: 8828408.914920 s ] <<<<< .. .. >>>>> [ RES MEM : 7.783569 GB ] [ VIRT MEM : 20.640472 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69890.552044 s ] [ CPU TIME: 8828418.539794 s ] <<<<< .. * Energy of state 1 -231.4827121374353 * S^2 of state 1 0.3487868930601245E-02 * Saved determinants 10485760 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 7.775517 GB ] [ VIRT MEM : 20.640472 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69960.013167 s ] [ CPU TIME: 8829025.419968 s ] <<<<< .. * Number of generators 10485718 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 7.620956 GB ] [ VIRT MEM : 19.706905 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69963.427753 s ] [ CPU TIME: 8829245.413173 s ] <<<<< .. * Number of selectors 10485718 * pt2_n_tasks_max 870 * PT2 Energy denominator -231.4827121374353 .. >>>>> [ RES MEM : 9.271179 GB ] [ VIRT MEM : 21.445206 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69968.182067 s ] [ CPU TIME: 8829733.554793 s ] <<<<< .. * Number of generators 10485718 * Number of comb teeth 100 .. >>>>> [ RES MEM : 9.271179 GB ] [ VIRT MEM : 21.445206 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69968.443861 s ] [ CPU TIME: 8829733.816348 s ] <<<<< .. * Number of selectors 10485718 * pt2_n_tasks_max 870 * Number of tasks 11266150 * Number of fragmented tasks 13936 * Number of threads for PT2 128 * Memory (Gb) 73.96371442772448 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -231.538417 0.256E-02 0.465537 0.321E-01 0.006935 0.198E-03 10356.0529 4 -231.537739 0.187E-02 0.457468 0.233E-01 0.006879 0.146E-03 12500.4756 5 -231.536784 0.175E-02 0.447305 0.207E-01 0.006785 0.149E-03 14350.5823 6 -231.537656 0.169E-02 0.455546 0.188E-01 0.006877 0.156E-03 16089.1083 7 -231.538631 0.174E-02 0.465471 0.189E-01 0.006970 0.162E-03 17485.6749 8 -231.538434 0.151E-02 0.463037 0.164E-01 0.006954 0.140E-03 19170.4904 9 -231.538612 0.134E-02 0.465628 0.147E-01 0.006965 0.124E-03 20814.8548 10 -231.538046 0.133E-02 0.459221 0.146E-01 0.006916 0.121E-03 21190.0190 11 -231.538033 0.120E-02 0.459715 0.132E-01 0.006908 0.110E-03 21578.9747 12 -231.537932 0.111E-02 0.457998 0.122E-01 0.006905 0.103E-03 22672.1202 13 -231.537844 0.102E-02 0.456662 0.113E-01 0.006903 0.943E-04 23034.0173 14 -231.538239 0.103E-02 0.460113 0.110E-01 0.006946 0.976E-04 24295.1831 15 -231.538304 0.944E-03 0.459893 0.102E-01 0.006961 0.903E-04 25029.6095 16 -231.538349 0.883E-03 0.460372 0.951E-02 0.006965 0.845E-04 25148.0770 17 -231.538581 0.861E-03 0.462213 0.912E-02 0.006992 0.840E-04 25467.1067 18 -231.538449 0.822E-03 0.460792 0.871E-02 0.006980 0.801E-04 26217.0998 19 -231.538316 0.789E-03 0.459752 0.830E-02 0.006964 0.774E-04 27650.6056 20 -231.538399 0.752E-03 0.460085 0.787E-02 0.006978 0.748E-04 29083.0059 21 -231.538192 0.743E-03 0.457724 0.785E-02 0.006959 0.733E-04 29264.9101 22 -231.538270 0.713E-03 0.458519 0.752E-02 0.006967 0.703E-04 29742.0842 23 -231.538352 0.686E-03 0.459478 0.725E-02 0.006974 0.675E-04 30095.6243 24 -231.538205 0.673E-03 0.457749 0.715E-02 0.006963 0.655E-04 30682.9367 25 -231.538100 0.657E-03 0.456727 0.696E-02 0.006951 0.644E-04 31035.4130 26 -231.538188 0.638E-03 0.457918 0.679E-02 0.006958 0.624E-04 31254.9948 27 -231.537972 0.651E-03 0.455802 0.687E-02 0.006936 0.642E-04 32529.1383 28 -231.537991 0.630E-03 0.456243 0.665E-02 0.006933 0.623E-04 33638.7754 29 -231.538136 0.625E-03 0.457905 0.663E-02 0.006946 0.614E-04 34764.9712 30 -231.538132 0.604E-03 0.457728 0.641E-02 0.006946 0.593E-04 35746.1838 31 -231.538107 0.587E-03 0.457000 0.628E-02 0.006949 0.575E-04 36038.8123 32 -231.538052 0.571E-03 0.456297 0.612E-02 0.006946 0.558E-04 37062.1432 33 -231.538004 0.555E-03 0.456029 0.593E-02 0.006937 0.547E-04 37471.4873 34 -231.537992 0.542E-03 0.455778 0.580E-02 0.006938 0.533E-04 38596.6061 35 -231.537947 0.528E-03 0.455283 0.565E-02 0.006933 0.520E-04 38921.0792 36 -231.537958 0.513E-03 0.455568 0.550E-02 0.006933 0.505E-04 39245.2618 37 -231.538036 0.505E-03 0.456163 0.538E-02 0.006942 0.501E-04 39504.7198 38 -231.537984 0.494E-03 0.455531 0.527E-02 0.006938 0.489E-04 39716.2201 39 -231.537838 0.494E-03 0.453882 0.530E-02 0.006925 0.485E-04 40144.4154 40 -231.537699 0.501E-03 0.452338 0.539E-02 0.006912 0.489E-04 40535.5297 41 -231.537658 0.490E-03 0.451780 0.529E-02 0.006909 0.478E-04 41262.8083 42 -231.537659 0.478E-03 0.451604 0.516E-02 0.006912 0.467E-04 41990.9452 43 -231.537587 0.470E-03 0.450985 0.507E-02 0.006904 0.456E-04 42949.6187 44 -231.537515 0.465E-03 0.450247 0.501E-02 0.006897 0.452E-04 43145.0220 45 -231.537369 0.477E-03 0.448703 0.512E-02 0.006883 0.465E-04 43604.2408 46 -231.537429 0.471E-03 0.449338 0.505E-02 0.006889 0.459E-04 43757.0019 47 -231.537504 0.467E-03 0.449925 0.498E-02 0.006898 0.459E-04 44513.0943 48 -231.537432 0.464E-03 0.449269 0.493E-02 0.006890 0.460E-04 44778.5682 49 -231.537444 0.454E-03 0.449400 0.483E-02 0.006890 0.448E-04 45124.2712 50 -231.537507 0.450E-03 0.450188 0.480E-02 0.006895 0.442E-04 45543.7947 51 -231.537603 0.450E-03 0.451246 0.482E-02 0.006904 0.439E-04 45933.4213 52 -231.537743 0.463E-03 0.452781 0.497E-02 0.006917 0.450E-04 46242.1332 53 -231.537682 0.458E-03 0.452193 0.491E-02 0.006910 0.446E-04 46443.1155 54 -231.537645 0.451E-03 0.451717 0.484E-02 0.006908 0.439E-04 46756.8490 55 -231.537591 0.446E-03 0.451104 0.479E-02 0.006903 0.433E-04 47034.3887 56 -231.537503 0.447E-03 0.450316 0.477E-02 0.006893 0.437E-04 47213.6215 57 -231.537467 0.437E-03 0.449947 0.468E-02 0.006890 0.426E-04 47318.8358 58 -231.537465 0.430E-03 0.449878 0.460E-02 0.006891 0.419E-04 47710.8943 59 -231.537427 0.424E-03 0.449488 0.454E-02 0.006887 0.414E-04 47827.5047 60 -231.537390 0.419E-03 0.449065 0.448E-02 0.006883 0.409E-04 48058.4107 61 -231.537333 0.416E-03 0.448427 0.445E-02 0.006878 0.405E-04 48302.5891 62 -231.537344 0.409E-03 0.448534 0.439E-02 0.006879 0.398E-04 48540.3246 63 -231.537361 0.403E-03 0.448720 0.432E-02 0.006880 0.392E-04 48880.0936 64 -231.537330 0.398E-03 0.448404 0.426E-02 0.006877 0.387E-04 49003.2628 65 -231.537427 0.404E-03 0.449353 0.430E-02 0.006888 0.396E-04 49193.8671 66 -231.537366 0.402E-03 0.448700 0.429E-02 0.006882 0.394E-04 49294.4461 67 -231.537434 0.402E-03 0.449641 0.433E-02 0.006886 0.391E-04 49474.3219 68 -231.537371 0.401E-03 0.448979 0.431E-02 0.006880 0.390E-04 49748.6175 69 -231.537314 0.398E-03 0.448526 0.427E-02 0.006873 0.388E-04 50052.1462 70 -231.537288 0.393E-03 0.448297 0.421E-02 0.006869 0.384E-04 50101.8431 71 -231.537300 0.387E-03 0.448464 0.416E-02 0.006870 0.378E-04 50398.4600 72 -231.537357 0.386E-03 0.449055 0.414E-02 0.006876 0.377E-04 50415.0144 73 -231.537320 0.383E-03 0.448580 0.411E-02 0.006873 0.373E-04 50529.5681 74 -231.537254 0.383E-03 0.447897 0.411E-02 0.006867 0.373E-04 50812.2896 75 -231.537314 0.383E-03 0.448588 0.412E-02 0.006872 0.372E-04 50939.7277 76 -231.537303 0.377E-03 0.448458 0.406E-02 0.006871 0.365E-04 51103.2856 77 -231.537372 0.378E-03 0.449324 0.410E-02 0.006876 0.364E-04 51373.3223 78 -231.537415 0.376E-03 0.449739 0.407E-02 0.006881 0.362E-04 51592.3142 79 -231.537382 0.371E-03 0.449334 0.402E-02 0.006878 0.358E-04 51631.9356 80 -231.537429 0.369E-03 0.449898 0.401E-02 0.006882 0.356E-04 51914.4106 81 -231.537388 0.367E-03 0.449422 0.398E-02 0.006878 0.353E-04 52015.9381 82 -231.537351 0.365E-03 0.449116 0.395E-02 0.006874 0.351E-04 52216.1133 83 -231.537357 0.360E-03 0.449174 0.390E-02 0.006874 0.347E-04 52266.3437 84 -231.537407 0.359E-03 0.449670 0.388E-02 0.006879 0.346E-04 52494.2995 85 -231.537397 0.355E-03 0.449553 0.384E-02 0.006878 0.342E-04 52654.0003 86 -231.537366 0.352E-03 0.449217 0.381E-02 0.006875 0.340E-04 52896.3240 87 -231.537370 0.348E-03 0.449260 0.377E-02 0.006876 0.336E-04 53124.5543 88 -231.537311 0.345E-03 0.448616 0.373E-02 0.006871 0.334E-04 53134.5197 89 -231.537323 0.342E-03 0.448768 0.369E-02 0.006872 0.330E-04 53321.6497 90 -231.537329 0.338E-03 0.448759 0.365E-02 0.006873 0.327E-04 53365.6978 91 -231.537321 0.334E-03 0.448605 0.361E-02 0.006873 0.323E-04 53651.5840 92 -231.537350 0.332E-03 0.449073 0.360E-02 0.006874 0.320E-04 53799.4354 93 -231.537347 0.328E-03 0.448974 0.357E-02 0.006874 0.317E-04 53994.1528 94 -231.537335 0.325E-03 0.448828 0.353E-02 0.006873 0.313E-04 54050.5004 95 -231.537363 0.320E-03 0.449015 0.348E-02 0.006877 0.310E-04 54145.2609 96 -231.537370 0.317E-03 0.449048 0.344E-02 0.006878 0.307E-04 54340.7675 97 -231.537330 0.316E-03 0.448750 0.342E-02 0.006873 0.308E-04 54574.7559 98 -231.537294 0.315E-03 0.448380 0.340E-02 0.006870 0.307E-04 54675.1686 100 -231.537330 0.314E-03 0.448814 0.340E-02 0.006873 0.305E-04 54830.1794 101 -231.537334 0.311E-03 0.448889 0.336E-02 0.006873 0.302E-04 54909.2253 102 -231.537315 0.307E-03 0.448700 0.332E-02 0.006871 0.297E-04 54923.6661 103 -231.537332 0.304E-03 0.448863 0.329E-02 0.006873 0.295E-04 55160.0284 104 -231.537263 0.309E-03 0.448115 0.334E-02 0.006866 0.299E-04 55400.4947 105 -231.537255 0.306E-03 0.448042 0.331E-02 0.006865 0.296E-04 55630.3957 106 -231.537324 0.311E-03 0.448793 0.337E-02 0.006872 0.300E-04 55631.9611 107 -231.537340 0.309E-03 0.449029 0.334E-02 0.006872 0.298E-04 55736.3061 108 -231.537359 0.306E-03 0.449191 0.331E-02 0.006875 0.296E-04 55745.2827 109 -231.537381 0.304E-03 0.449427 0.329E-02 0.006877 0.294E-04 55870.7452 110 -231.537377 0.301E-03 0.449326 0.326E-02 0.006877 0.291E-04 55990.1966 111 -231.537382 0.299E-03 0.449289 0.323E-02 0.006879 0.289E-04 56209.1243 112 -231.537426 0.299E-03 0.449723 0.324E-02 0.006883 0.290E-04 56271.9951 113 -231.537383 0.299E-03 0.449280 0.323E-02 0.006879 0.288E-04 56464.4765 114 -231.537342 0.299E-03 0.448853 0.323E-02 0.006875 0.289E-04 56693.4533 115 -231.537374 0.298E-03 0.449162 0.322E-02 0.006878 0.288E-04 56839.7257 116 -231.537363 0.296E-03 0.448967 0.320E-02 0.006878 0.285E-04 56858.6784 117 -231.537399 0.295E-03 0.449386 0.320E-02 0.006881 0.285E-04 56905.9357 118 -231.537370 0.294E-03 0.449122 0.318E-02 0.006878 0.284E-04 57054.1547 119 -231.537353 0.292E-03 0.448916 0.316E-02 0.006876 0.282E-04 57130.1487 120 -231.537302 0.294E-03 0.448368 0.318E-02 0.006872 0.283E-04 57383.0174 121 -231.537278 0.293E-03 0.448158 0.316E-02 0.006869 0.282E-04 57414.8208 122 -231.537265 0.291E-03 0.448109 0.314E-02 0.006867 0.281E-04 57564.6637 123 -231.537275 0.288E-03 0.448204 0.311E-02 0.006868 0.279E-04 57817.8289 124 -231.537266 0.289E-03 0.448007 0.310E-02 0.006870 0.281E-04 58067.8943 125 -231.537239 0.288E-03 0.447730 0.309E-02 0.006867 0.280E-04 58287.9098 126 -231.537212 0.287E-03 0.447466 0.308E-02 0.006864 0.279E-04 58530.1473 127 -231.537230 0.285E-03 0.447750 0.307E-02 0.006865 0.277E-04 58601.6022 128 -231.537181 0.287E-03 0.447237 0.308E-02 0.006860 0.279E-04 58820.4598 129 -231.537181 0.285E-03 0.447247 0.306E-02 0.006860 0.276E-04 58874.8100 131 -231.537207 0.292E-03 0.447454 0.314E-02 0.006864 0.283E-04 59077.9167 132 -231.537193 0.290E-03 0.447272 0.312E-02 0.006863 0.281E-04 59120.8020 133 -231.537255 0.295E-03 0.447973 0.318E-02 0.006868 0.284E-04 59157.1439 134 -231.537245 0.293E-03 0.447849 0.316E-02 0.006868 0.282E-04 59316.6585 135 -231.537209 0.293E-03 0.447461 0.316E-02 0.006864 0.281E-04 59417.2006 136 -231.537184 0.291E-03 0.447212 0.314E-02 0.006862 0.280E-04 59575.3961 137 -231.537187 0.289E-03 0.447252 0.312E-02 0.006862 0.278E-04 59818.3894 138 -231.537216 0.289E-03 0.447597 0.312E-02 0.006865 0.277E-04 60031.8793 139 -231.537192 0.288E-03 0.447321 0.311E-02 0.006863 0.276E-04 60132.1898 141 -231.537183 0.285E-03 0.447218 0.307E-02 0.006861 0.274E-04 60258.3173 142 -231.537181 0.282E-03 0.447160 0.305E-02 0.006862 0.270E-04 60440.1358 143 -231.537178 0.280E-03 0.447111 0.303E-02 0.006862 0.269E-04 60666.5529 144 -231.537168 0.278E-03 0.447002 0.301E-02 0.006861 0.267E-04 60765.8540 145 -231.537185 0.277E-03 0.447194 0.300E-02 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0.006865 0.140E-04 84192.6266 619 -231.537184 0.144E-03 0.446975 0.153E-02 0.006865 0.139E-04 84196.5470 622 -231.537208 0.144E-03 0.447226 0.153E-02 0.006867 0.139E-04 84208.6712 624 -231.537202 0.143E-03 0.447160 0.153E-02 0.006867 0.139E-04 84215.5238 625 -231.537199 0.143E-03 0.447132 0.153E-02 0.006866 0.139E-04 84223.8302 626 -231.537201 0.143E-03 0.447168 0.152E-02 0.006866 0.139E-04 84228.3543 627 -231.537200 0.143E-03 0.447158 0.152E-02 0.006866 0.139E-04 84236.1553 630 -231.537195 0.142E-03 0.447079 0.151E-02 0.006866 0.138E-04 84240.4279 632 -231.537188 0.142E-03 0.447024 0.151E-02 0.006865 0.138E-04 84244.0372 637 -231.537194 0.141E-03 0.447079 0.150E-02 0.006866 0.137E-04 84248.7759 638 -231.537191 0.141E-03 0.447047 0.150E-02 0.006866 0.137E-04 84267.9847 639 -231.537190 0.141E-03 0.447029 0.150E-02 0.006866 0.137E-04 84277.8061 640 -231.537181 0.141E-03 0.446937 0.150E-02 0.006865 0.137E-04 84282.1599 641 -231.537181 0.140E-03 0.446947 0.149E-02 0.006865 0.136E-04 84292.5965 648 -231.537201 0.141E-03 0.447146 0.150E-02 0.006867 0.137E-04 84293.7802 651 -231.537210 0.141E-03 0.447246 0.150E-02 0.006867 0.137E-04 84309.3887 652 -231.537217 0.141E-03 0.447323 0.150E-02 0.006868 0.136E-04 84312.3394 656 -231.537238 0.141E-03 0.447525 0.149E-02 0.006870 0.136E-04 84320.5212 657 -231.537243 0.140E-03 0.447578 0.149E-02 0.006871 0.136E-04 84336.3670 661 -231.537239 0.140E-03 0.447525 0.149E-02 0.006870 0.136E-04 84339.7961 665 -231.537252 0.140E-03 0.447657 0.149E-02 0.006872 0.136E-04 84341.5432 666 -231.537251 0.140E-03 0.447639 0.148E-02 0.006872 0.136E-04 84346.9935 667 -231.537252 0.139E-03 0.447663 0.148E-02 0.006872 0.136E-04 84357.2883 669 -231.537252 0.139E-03 0.447667 0.148E-02 0.006872 0.135E-04 84364.6381 670 -231.537246 0.139E-03 0.447604 0.148E-02 0.006871 0.135E-04 84369.2200 672 -231.537239 0.139E-03 0.447528 0.148E-02 0.006870 0.135E-04 84375.1674 674 -231.537244 0.139E-03 0.447607 0.147E-02 0.006871 0.135E-04 84376.7491 678 -231.537220 0.137E-03 0.447350 0.146E-02 0.006868 0.133E-04 84384.7741 679 -231.537221 0.137E-03 0.447346 0.146E-02 0.006869 0.133E-04 84387.7566 682 -231.537236 0.137E-03 0.447484 0.146E-02 0.006870 0.133E-04 84404.5379 683 -231.537233 0.137E-03 0.447456 0.145E-02 0.006870 0.133E-04 84409.5552 684 -231.537232 0.137E-03 0.447445 0.145E-02 0.006870 0.133E-04 84417.5479 685 -231.537232 0.136E-03 0.447442 0.145E-02 0.006870 0.133E-04 84425.6437 689 -231.537219 0.136E-03 0.447321 0.144E-02 0.006868 0.132E-04 84441.8961 690 -231.537215 0.136E-03 0.447278 0.144E-02 0.006868 0.132E-04 84443.1510 698 -231.537210 0.135E-03 0.447211 0.143E-02 0.006868 0.131E-04 84452.0042 700 -231.537213 0.134E-03 0.447250 0.143E-02 0.006868 0.131E-04 84460.2121 702 -231.537213 0.134E-03 0.447245 0.142E-02 0.006868 0.130E-04 84467.7830 706 -231.537201 0.133E-03 0.447109 0.142E-02 0.006867 0.130E-04 84471.8992 707 -231.537204 0.133E-03 0.447139 0.141E-02 0.006867 0.130E-04 84476.9501 709 -231.537211 0.134E-03 0.447226 0.142E-02 0.006868 0.130E-04 84481.2223 710 -231.537210 0.134E-03 0.447207 0.142E-02 0.006868 0.130E-04 84490.2487 711 -231.537208 0.133E-03 0.447192 0.142E-02 0.006868 0.130E-04 84491.7322 713 -231.537209 0.133E-03 0.447199 0.141E-02 0.006868 0.129E-04 84500.2712 715 -231.537200 0.133E-03 0.447096 0.141E-02 0.006867 0.129E-04 84506.9000 718 -231.537175 0.133E-03 0.446833 0.141E-02 0.006864 0.129E-04 84517.6896 719 -231.537171 0.133E-03 0.446805 0.141E-02 0.006864 0.129E-04 84525.6857 720 -231.537177 0.132E-03 0.446877 0.140E-02 0.006864 0.129E-04 84528.8670 725 -231.537189 0.132E-03 0.447011 0.141E-02 0.006865 0.129E-04 84539.8288 730 -231.537189 0.132E-03 0.447024 0.140E-02 0.006865 0.128E-04 84552.1490 734 -231.537194 0.131E-03 0.447069 0.139E-02 0.006866 0.127E-04 84554.8371 738 -231.537187 0.131E-03 0.446980 0.139E-02 0.006865 0.127E-04 84565.6187 739 -231.537192 0.131E-03 0.447026 0.139E-02 0.006866 0.127E-04 84567.2343 741 -231.537193 0.130E-03 0.447039 0.138E-02 0.006866 0.127E-04 84578.1951 743 -231.537191 0.130E-03 0.447014 0.138E-02 0.006866 0.126E-04 84583.8158 744 -231.537188 0.130E-03 0.446993 0.138E-02 0.006866 0.126E-04 84589.4465 746 -231.537189 0.130E-03 0.447006 0.138E-02 0.006866 0.126E-04 84598.6690 747 -231.537197 0.130E-03 0.447074 0.138E-02 0.006866 0.126E-04 84601.2351 749 -231.537207 0.129E-03 0.447176 0.137E-02 0.006868 0.126E-04 84616.3872 758 -231.537201 0.128E-03 0.447132 0.136E-02 0.006867 0.125E-04 84631.8301 762 -231.537209 0.128E-03 0.447232 0.136E-02 0.006867 0.124E-04 84638.6130 767 -231.537203 0.127E-03 0.447160 0.135E-02 0.006867 0.124E-04 84647.4828 768 -231.537211 0.127E-03 0.447256 0.135E-02 0.006867 0.124E-04 84649.6367 770 -231.537233 0.127E-03 0.447476 0.135E-02 0.006870 0.123E-04 84662.1692 771 -231.537231 0.127E-03 0.447445 0.135E-02 0.006870 0.123E-04 84664.5476 775 -231.537226 0.126E-03 0.447394 0.134E-02 0.006869 0.123E-04 84679.8229 781 -231.537242 0.126E-03 0.447586 0.134E-02 0.006870 0.123E-04 84686.4432 785 -231.537236 0.126E-03 0.447534 0.134E-02 0.006870 0.122E-04 84695.9358 786 -231.537230 0.126E-03 0.447471 0.134E-02 0.006869 0.122E-04 84697.2693 790 -231.537228 0.125E-03 0.447442 0.133E-02 0.006869 0.122E-04 84698.6192 791 -231.537230 0.125E-03 0.447459 0.133E-02 0.006869 0.122E-04 84711.1564 793 -231.537228 0.125E-03 0.447443 0.133E-02 0.006869 0.121E-04 84712.5663 796 -231.537240 0.125E-03 0.447558 0.132E-02 0.006870 0.121E-04 84725.0146 797 -231.537242 0.125E-03 0.447576 0.132E-02 0.006870 0.121E-04 84729.3179 799 -231.537251 0.124E-03 0.447661 0.132E-02 0.006871 0.121E-04 84734.8933 801 -231.537254 0.124E-03 0.447694 0.132E-02 0.006872 0.121E-04 84744.6459 802 -231.537252 0.124E-03 0.447670 0.132E-02 0.006872 0.121E-04 84745.7584 805 -231.537257 0.124E-03 0.447721 0.131E-02 0.006872 0.120E-04 84759.0838 807 -231.537256 0.124E-03 0.447720 0.131E-02 0.006872 0.120E-04 84760.2878 810 -231.537266 0.123E-03 0.447826 0.131E-02 0.006873 0.120E-04 84775.6999 814 -231.537278 0.123E-03 0.447948 0.131E-02 0.006874 0.120E-04 84777.4812 818 -231.537265 0.123E-03 0.447806 0.130E-02 0.006873 0.119E-04 84782.6413 821 -231.537262 0.122E-03 0.447772 0.130E-02 0.006873 0.119E-04 84787.4218 823 -231.537257 0.122E-03 0.447709 0.130E-02 0.006872 0.119E-04 84792.5982 824 -231.537261 0.122E-03 0.447755 0.130E-02 0.006872 0.119E-04 84794.5762 831 -231.537262 0.121E-03 0.447729 0.129E-02 0.006873 0.118E-04 84808.6608 832 -231.537260 0.121E-03 0.447704 0.128E-02 0.006873 0.118E-04 84815.2204 834 -231.537266 0.121E-03 0.447769 0.128E-02 0.006874 0.118E-04 84829.4612 836 -231.537267 0.121E-03 0.447766 0.128E-02 0.006874 0.118E-04 84831.0289 843 -231.537259 0.120E-03 0.447644 0.127E-02 0.006873 0.117E-04 84842.3614 850 -231.537277 0.120E-03 0.447845 0.127E-02 0.006875 0.117E-04 84857.5143 857 -231.537274 0.120E-03 0.447825 0.127E-02 0.006874 0.117E-04 84876.5317 858 -231.537269 0.120E-03 0.447774 0.127E-02 0.006874 0.117E-04 84882.2874 866 -231.537279 0.120E-03 0.447863 0.127E-02 0.006875 0.117E-04 84888.9721 867 -231.537272 0.120E-03 0.447794 0.127E-02 0.006874 0.117E-04 84890.5397 872 -231.537266 0.119E-03 0.447740 0.126E-02 0.006874 0.116E-04 84903.2484 873 -231.537262 0.119E-03 0.447698 0.126E-02 0.006873 0.116E-04 84911.7269 883 -231.537273 0.119E-03 0.447826 0.126E-02 0.006874 0.116E-04 84926.8902 884 -231.537267 0.119E-03 0.447760 0.126E-02 0.006874 0.116E-04 84930.0934 885 -231.537266 0.118E-03 0.447747 0.125E-02 0.006874 0.116E-04 84936.9741 887 -231.537295 0.117E-03 0.448077 0.124E-02 0.006876 0.114E-04 84938.1066 891 -231.537294 0.117E-03 0.448072 0.123E-02 0.006876 0.114E-04 84951.5868 892 -231.537300 0.117E-03 0.448134 0.123E-02 0.006877 0.114E-04 84954.2580 893 -231.537300 0.117E-03 0.448134 0.123E-02 0.006877 0.114E-04 84960.2376 896 -231.537296 0.116E-03 0.448076 0.123E-02 0.006876 0.114E-04 84961.8238 897 -231.537298 0.116E-03 0.448104 0.123E-02 0.006877 0.114E-04 84972.6461 898 -231.537293 0.116E-03 0.448052 0.123E-02 0.006876 0.114E-04 84975.6810 900 -231.537283 0.116E-03 0.447949 0.123E-02 0.006875 0.114E-04 84976.9447 903 -231.537284 0.116E-03 0.447954 0.122E-02 0.006875 0.113E-04 84991.5041 911 -231.537269 0.115E-03 0.447791 0.122E-02 0.006874 0.113E-04 84999.2691 912 -231.537279 0.116E-03 0.447900 0.122E-02 0.006875 0.113E-04 85001.8957 916 -231.537283 0.115E-03 0.447938 0.122E-02 0.006875 0.113E-04 85008.7114 919 -231.537278 0.115E-03 0.447866 0.121E-02 0.006875 0.112E-04 85024.7870 920 -231.537278 0.115E-03 0.447873 0.121E-02 0.006875 0.112E-04 85026.3829 923 -231.537281 0.114E-03 0.447894 0.121E-02 0.006875 0.112E-04 85033.2791 928 -231.537282 0.114E-03 0.447905 0.120E-02 0.006875 0.111E-04 85039.5473 931 -231.537275 0.114E-03 0.447829 0.120E-02 0.006875 0.111E-04 85046.9567 933 -231.537277 0.114E-03 0.447849 0.120E-02 0.006875 0.111E-04 85050.0294 935 -231.537287 0.114E-03 0.447961 0.121E-02 0.006876 0.112E-04 85058.4117 938 -231.537291 0.114E-03 0.448005 0.121E-02 0.006876 0.112E-04 85062.6637 939 -231.537290 0.114E-03 0.447989 0.121E-02 0.006876 0.112E-04 85071.4667 940 -231.537293 0.114E-03 0.448029 0.121E-02 0.006876 0.111E-04 85072.8984 941 -231.537289 0.114E-03 0.447990 0.121E-02 0.006876 0.111E-04 85076.4848 943 -231.537287 0.114E-03 0.447967 0.120E-02 0.006876 0.111E-04 85078.9499 944 -231.537285 0.114E-03 0.447942 0.120E-02 0.006876 0.111E-04 85080.8051 946 -231.537283 0.114E-03 0.447914 0.120E-02 0.006875 0.111E-04 85087.5352 948 -231.537278 0.113E-03 0.447847 0.120E-02 0.006875 0.111E-04 85095.0984 949 -231.537279 0.113E-03 0.447861 0.120E-02 0.006875 0.111E-04 85103.7919 952 -231.537278 0.113E-03 0.447842 0.120E-02 0.006875 0.111E-04 85108.2633 958 -231.537279 0.112E-03 0.447862 0.118E-02 0.006875 0.109E-04 85119.8808 959 -231.537277 0.112E-03 0.447848 0.118E-02 0.006875 0.109E-04 85126.5090 961 -231.537278 0.112E-03 0.447860 0.118E-02 0.006875 0.109E-04 85133.1866 965 -231.537284 0.111E-03 0.447913 0.118E-02 0.006876 0.109E-04 85136.9713 967 -231.537287 0.111E-03 0.447950 0.117E-02 0.006876 0.109E-04 85143.6517 971 -231.537285 0.111E-03 0.447924 0.117E-02 0.006876 0.108E-04 85152.0355 974 -231.537282 0.110E-03 0.447902 0.117E-02 0.006875 0.108E-04 85156.9514 979 -231.537284 0.110E-03 0.447940 0.116E-02 0.006875 0.108E-04 85168.9205 980 -231.537285 0.110E-03 0.447944 0.116E-02 0.006875 0.108E-04 85172.1607 983 -231.537281 0.110E-03 0.447914 0.116E-02 0.006875 0.107E-04 85177.0186 985 -231.537280 0.110E-03 0.447905 0.116E-02 0.006875 0.107E-04 85193.3122 991 -231.537288 0.110E-03 0.447992 0.116E-02 0.006876 0.107E-04 85199.6284 994 -231.537298 0.110E-03 0.448093 0.116E-02 0.006877 0.107E-04 85204.7680 998 -231.537299 0.109E-03 0.448103 0.116E-02 0.006877 0.107E-04 85220.6032 1001 -231.537310 0.109E-03 0.448216 0.115E-02 0.006878 0.107E-04 85222.6816 1002 -231.537310 0.109E-03 0.448206 0.115E-02 0.006878 0.107E-04 85243.2973 1014 -231.537304 0.108E-03 0.448143 0.114E-02 0.006877 0.106E-04 85245.5921 1023 -231.537320 0.108E-03 0.448324 0.114E-02 0.006879 0.105E-04 85247.6027 1026 -231.537320 0.108E-03 0.448326 0.114E-02 0.006879 0.105E-04 85248.7220 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 6.878700331725817E-003 ------- .. >>>>> [ RES MEM : 10.773151 GB ] [ VIRT MEM : 22.600811 GB ] <<<<< .. .. >>>>> [ WALL TIME: 155259.509333 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 10485718 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 10.536751 GB ] [ VIRT MEM : 22.364410 GB ] <<<<< .. .. >>>>> [ WALL TIME: 155259.786081 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 10485718 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9334288509508705 Summary at N_det = 10485760 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.48271214 # PT2 -0.05460878 0.00010725 # rPT2 -0.05423571 0.00010652 # # E+PT2 -231.53732092 0.00010725 # E+rPT2 -231.53694785 0.00010652 # ============ ============================= N_det = 10485760 N_states = 1 * State 1 < S^2 > = 3.487868930601245E-003 E = -231.482712137435 Variance = 0.448334011909907 +/- 1.135143975396464E-003 PT norm = 8.293793059707855E-002 +/- 6.313652250419208E-005 PT2 = -5.460877974395514E-002 +/- 1.072541465344994E-004 rPT2 = -5.423570855750921E-002 +/- 1.065214176237550E-004 E+PT2 = -231.537320917179 +/- 1.072541465344994E-004 E+rPT2 = -231.536947845993 +/- 1.065214176237550E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818464995 Ven = -945.333919243583 Vee = 278.636502716019 Vecp = 0.000000000000000E+000 T = 231.334885925133 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0610 -231.58163937 -0.0680 -231.58141653 -0.0748 -231.58236084 -0.0824 -231.58134941 -0.0902 -231.58103586 -0.0992 -231.58120590 -0.1109 -231.58071448 =========== =================== * Number of unique alpha determinants 1091819 * Number of unique beta determinants 1091721 .. >>>>> [ RES MEM : 13.911522 GB ] [ VIRT MEM : 28.348057 GB ] <<<<< .. .. >>>>> [ WALL TIME: 155536.581597 s ] [ CPU TIME: ************** 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) 35.10602946579456 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -231.4827121374 0.003488 0.155E-02 1 -231.4944464898 0.003218 0.185E-03 2 -231.4947642527 0.003365 0.186E-04 3 -231.4948141499 0.003423 0.213E-05 4 -231.4948263931 0.003434 0.594E-06 5 -231.4948306270 0.003432 0.211E-06 6 -231.4948320505 0.003432 0.661E-07 7 -231.4948324764 0.003434 0.177E-07 8 -231.4948325810 0.003434 0.451E-08 9 -231.4948326070 0.003435 0.127E-08 10 -231.4948326147 0.003435 0.401E-09 11 -231.4948326172 0.003436 0.129E-09 12 -231.4948326180 0.003436 0.386E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 37.684311 GB ] [ VIRT MEM : 56.535572 GB ] <<<<< .. .. >>>>> [ WALL TIME: 158102.822234 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 13.778004 GB ] [ VIRT MEM : 28.176178 GB ] <<<<< .. .. >>>>> [ WALL TIME: 158104.965700 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -231.4948326180250 * S^2 of state 1 0.3436252007699006E-02 * Saved determinants 20971520 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 13.770256 GB ] [ VIRT MEM : 28.176178 GB ] <<<<< .. .. >>>>> [ WALL TIME: 158237.028747 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 20971471 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 12.570549 GB ] [ VIRT MEM : 24.392315 GB ] <<<<< .. .. >>>>> [ WALL TIME: 158244.260444 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 20971471 * pt2_n_tasks_max 870 * PT2 Energy denominator -231.4948326180250 .. >>>>> [ RES MEM : 15.871254 GB ] [ VIRT MEM : 27.880444 GB ] <<<<< .. .. >>>>> [ WALL TIME: 158255.863784 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 20971471 * Number of comb teeth 100 .. >>>>> [ RES MEM : 15.871254 GB ] [ VIRT MEM : 27.880444 GB ] <<<<< .. .. >>>>> [ WALL TIME: 158256.307514 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 20971471 * pt2_n_tasks_max 870 * Number of tasks 21784925 * Number of fragmented tasks 14815 * Number of threads for PT2 128 * Memory (Gb) 75.10707356099039 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -231.547964 0.303E-02 0.455507 0.285E-01 0.006451 0.334E-03 1718.7016 4 -231.546651 0.249E-02 0.441212 0.247E-01 0.006322 0.265E-03 2068.6085 5 -231.546514 0.189E-02 0.440137 0.187E-01 0.006300 0.202E-03 2379.5149 6 -231.546236 0.155E-02 0.437213 0.154E-01 0.006271 0.165E-03 2695.0429 7 -231.546641 0.136E-02 0.441285 0.136E-01 0.006312 0.144E-03 2952.4049 8 -231.545917 0.139E-02 0.434247 0.138E-01 0.006232 0.149E-03 3231.3499 9 -231.545769 0.123E-02 0.432490 0.122E-01 0.006219 0.132E-03 3477.5481 10 -231.545470 0.114E-02 0.429697 0.113E-01 0.006186 0.122E-03 3556.3277 11 -231.544987 0.114E-02 0.424565 0.114E-01 0.006141 0.119E-03 3609.2641 12 -231.545109 0.104E-02 0.425066 0.104E-01 0.006162 0.110E-03 3793.3958 13 -231.544766 0.102E-02 0.421337 0.103E-01 0.006130 0.106E-03 3854.8578 14 -231.544455 0.996E-03 0.418374 0.999E-02 0.006094 0.105E-03 4055.5450 15 -231.544709 0.961E-03 0.421159 0.971E-02 0.006118 0.100E-03 4257.8125 17 -231.544006 0.986E-03 0.414736 0.973E-02 0.006039 0.105E-03 4319.8883 18 -231.543578 0.103E-02 0.410372 0.102E-01 0.005997 0.107E-03 4452.6134 19 -231.543378 0.989E-03 0.408362 0.983E-02 0.005977 0.103E-03 4699.4637 20 -231.543207 0.953E-03 0.406419 0.953E-02 0.005962 0.990E-04 4940.2178 21 -231.543585 0.984E-03 0.410210 0.984E-02 0.006001 0.102E-03 4966.2910 22 -231.543828 0.971E-03 0.412916 0.978E-02 0.006024 0.100E-03 5043.2816 23 -231.544089 0.964E-03 0.415863 0.981E-02 0.006047 0.982E-04 5124.9591 24 -231.544420 0.981E-03 0.419431 0.101E-01 0.006078 0.992E-04 5251.7736 25 -231.544347 0.943E-03 0.418661 0.967E-02 0.006071 0.953E-04 5329.8229 26 -231.544164 0.924E-03 0.416654 0.951E-02 0.006054 0.931E-04 5348.6989 27 -231.544010 0.903E-03 0.415078 0.928E-02 0.006038 0.910E-04 5559.7665 28 -231.543941 0.872E-03 0.414223 0.898E-02 0.006032 0.878E-04 5754.7243 29 -231.543738 0.866E-03 0.412282 0.888E-02 0.006011 0.873E-04 5925.0859 30 -231.543557 0.856E-03 0.410298 0.881E-02 0.005995 0.859E-04 6101.6119 31 -231.543691 0.838E-03 0.411976 0.867E-02 0.006005 0.837E-04 6145.7339 32 -231.543713 0.811E-03 0.412218 0.839E-02 0.006007 0.810E-04 6309.4323 33 -231.543624 0.791E-03 0.411139 0.820E-02 0.006000 0.788E-04 6364.6754 34 -231.543645 0.767E-03 0.411409 0.797E-02 0.006002 0.764E-04 6553.8328 35 -231.543557 0.750E-03 0.410754 0.776E-02 0.005990 0.750E-04 6624.5402 36 -231.543496 0.732E-03 0.410082 0.757E-02 0.005984 0.731E-04 6679.5587 37 -231.543359 0.725E-03 0.408734 0.749E-02 0.005970 0.725E-04 6706.8126 38 -231.543275 0.711E-03 0.408168 0.732E-02 0.005960 0.715E-04 6750.0967 39 -231.543280 0.693E-03 0.408345 0.713E-02 0.005959 0.697E-04 6799.4081 40 -231.543305 0.676E-03 0.408682 0.696E-02 0.005961 0.679E-04 6875.3135 41 -231.543337 0.660E-03 0.408926 0.679E-02 0.005965 0.664E-04 7015.1364 42 -231.543300 0.645E-03 0.408711 0.661E-02 0.005960 0.651E-04 7110.1647 43 -231.543254 0.631E-03 0.408142 0.648E-02 0.005957 0.637E-04 7265.5523 44 -231.543284 0.618E-03 0.408322 0.634E-02 0.005962 0.625E-04 7311.2700 45 -231.543341 0.607E-03 0.409004 0.625E-02 0.005966 0.612E-04 7380.0846 46 -231.543382 0.595E-03 0.409480 0.613E-02 0.005970 0.599E-04 7401.6943 47 -231.543277 0.592E-03 0.408490 0.608E-02 0.005958 0.599E-04 7540.5201 48 -231.543294 0.578E-03 0.408768 0.595E-02 0.005959 0.583E-04 7581.9469 49 -231.543178 0.578E-03 0.407467 0.597E-02 0.005948 0.581E-04 7634.3376 50 -231.543015 0.589E-03 0.405675 0.612E-02 0.005934 0.587E-04 7700.4666 51 -231.542967 0.580E-03 0.405183 0.602E-02 0.005929 0.578E-04 7759.1982 52 -231.542826 0.586E-03 0.403761 0.608E-02 0.005915 0.586E-04 7795.3446 53 -231.542908 0.581E-03 0.404601 0.602E-02 0.005923 0.581E-04 7830.9053 54 -231.542964 0.573E-03 0.405039 0.592E-02 0.005930 0.575E-04 7891.8453 55 -231.542965 0.562E-03 0.405081 0.581E-02 0.005930 0.565E-04 7936.9774 56 -231.543068 0.562E-03 0.406197 0.582E-02 0.005939 0.562E-04 7962.8400 57 -231.543164 0.560E-03 0.407195 0.580E-02 0.005948 0.560E-04 7964.3391 58 -231.543275 0.563E-03 0.408538 0.587E-02 0.005958 0.559E-04 8023.4393 59 -231.543219 0.556E-03 0.407981 0.580E-02 0.005952 0.553E-04 8032.3232 60 -231.543151 0.551E-03 0.407296 0.574E-02 0.005945 0.548E-04 8085.8221 61 -231.543096 0.545E-03 0.406741 0.567E-02 0.005939 0.542E-04 8112.3150 62 -231.543004 0.544E-03 0.405718 0.568E-02 0.005931 0.539E-04 8156.8724 63 -231.542994 0.535E-03 0.405433 0.559E-02 0.005933 0.531E-04 8226.4547 65 -231.542975 0.521E-03 0.405157 0.544E-02 0.005931 0.519E-04 8265.9913 66 -231.542991 0.513E-03 0.405438 0.536E-02 0.005932 0.511E-04 8296.6858 67 -231.542979 0.506E-03 0.405380 0.528E-02 0.005930 0.503E-04 8313.2958 68 -231.543018 0.500E-03 0.405792 0.522E-02 0.005934 0.497E-04 8361.3901 69 -231.542931 0.502E-03 0.404894 0.524E-02 0.005925 0.500E-04 8438.9776 71 -231.542891 0.492E-03 0.404580 0.512E-02 0.005920 0.490E-04 8494.0024 72 -231.542859 0.486E-03 0.404263 0.506E-02 0.005917 0.484E-04 8496.3239 74 -231.542903 0.474E-03 0.404861 0.494E-02 0.005920 0.471E-04 8545.5919 75 -231.542922 0.468E-03 0.405131 0.488E-02 0.005921 0.468E-04 8581.2894 76 -231.542967 0.464E-03 0.405531 0.483E-02 0.005926 0.465E-04 8591.0822 77 -231.542911 0.462E-03 0.404882 0.481E-02 0.005921 0.461E-04 8636.0503 78 -231.542904 0.456E-03 0.404814 0.475E-02 0.005921 0.455E-04 8685.8626 80 -231.542778 0.454E-03 0.403504 0.473E-02 0.005908 0.453E-04 8726.5385 81 -231.542829 0.451E-03 0.404113 0.471E-02 0.005912 0.450E-04 8751.5765 82 -231.542760 0.451E-03 0.403443 0.470E-02 0.005905 0.450E-04 8796.0454 84 -231.542645 0.448E-03 0.402350 0.465E-02 0.005893 0.448E-04 8836.7823 85 -231.542630 0.443E-03 0.402188 0.460E-02 0.005892 0.442E-04 8860.8289 86 -231.542539 0.447E-03 0.401220 0.465E-02 0.005883 0.446E-04 8901.7523 87 -231.542505 0.443E-03 0.400921 0.460E-02 0.005879 0.443E-04 8938.3201 89 -231.542443 0.436E-03 0.400302 0.453E-02 0.005873 0.435E-04 8995.2589 91 -231.542556 0.434E-03 0.401523 0.450E-02 0.005883 0.433E-04 9035.3646 92 -231.542568 0.429E-03 0.401534 0.445E-02 0.005885 0.428E-04 9054.6351 93 -231.542574 0.424E-03 0.401536 0.440E-02 0.005887 0.424E-04 9097.2815 95 -231.542580 0.416E-03 0.401645 0.431E-02 0.005887 0.415E-04 9112.3952 96 -231.542725 0.436E-03 0.403178 0.453E-02 0.005901 0.434E-04 9148.8181 97 -231.542706 0.432E-03 0.402956 0.449E-02 0.005899 0.430E-04 9192.2433 98 -231.542783 0.434E-03 0.403782 0.452E-02 0.005906 0.431E-04 9205.4710 100 -231.542869 0.431E-03 0.404516 0.446E-02 0.005916 0.431E-04 9253.1137 103 -231.542869 0.418E-03 0.404618 0.434E-02 0.005915 0.418E-04 9301.3856 104 -231.542875 0.414E-03 0.404625 0.429E-02 0.005916 0.415E-04 9345.3891 105 -231.542798 0.418E-03 0.403853 0.432E-02 0.005908 0.418E-04 9380.8616 106 -231.542813 0.414E-03 0.403970 0.428E-02 0.005910 0.415E-04 9393.9830 107 -231.542836 0.411E-03 0.404196 0.425E-02 0.005913 0.412E-04 9412.6611 109 -231.542937 0.410E-03 0.405258 0.424E-02 0.005922 0.411E-04 9440.4179 110 -231.542916 0.405E-03 0.405081 0.419E-02 0.005920 0.405E-04 9464.4535 111 -231.542925 0.401E-03 0.405148 0.415E-02 0.005921 0.402E-04 9490.1877 112 -231.542908 0.398E-03 0.404939 0.412E-02 0.005920 0.399E-04 9514.7936 113 -231.542867 0.397E-03 0.404522 0.410E-02 0.005916 0.397E-04 9553.0306 114 -231.542799 0.399E-03 0.403848 0.412E-02 0.005909 0.400E-04 9584.5011 115 -231.542829 0.397E-03 0.404126 0.410E-02 0.005912 0.398E-04 9611.5998 117 -231.542805 0.394E-03 0.403805 0.407E-02 0.005910 0.396E-04 9624.6641 118 -231.542756 0.391E-03 0.403278 0.404E-02 0.005906 0.391E-04 9658.8410 119 -231.542725 0.389E-03 0.402918 0.403E-02 0.005903 0.389E-04 9663.0494 120 -231.542719 0.385E-03 0.402918 0.399E-02 0.005902 0.386E-04 9704.2426 121 -231.542699 0.383E-03 0.402719 0.396E-02 0.005900 0.383E-04 9733.2064 122 -231.542743 0.382E-03 0.403259 0.397E-02 0.005903 0.382E-04 9747.1934 123 -231.542739 0.379E-03 0.403207 0.394E-02 0.005903 0.378E-04 9770.7134 124 -231.542667 0.383E-03 0.402455 0.398E-02 0.005896 0.382E-04 9830.9360 125 -231.542639 0.381E-03 0.402073 0.396E-02 0.005894 0.379E-04 9865.5851 126 -231.542608 0.379E-03 0.401765 0.394E-02 0.005891 0.377E-04 9917.0685 127 -231.542616 0.376E-03 0.401852 0.391E-02 0.005892 0.374E-04 9923.7006 128 -231.542621 0.373E-03 0.401852 0.387E-02 0.005893 0.371E-04 9961.2627 129 -231.542651 0.371E-03 0.402223 0.386E-02 0.005896 0.369E-04 9983.1264 131 -231.542694 0.366E-03 0.402615 0.381E-02 0.005900 0.365E-04 10015.8604 132 -231.542663 0.365E-03 0.402299 0.380E-02 0.005897 0.364E-04 10026.3104 133 -231.542707 0.365E-03 0.402768 0.380E-02 0.005902 0.364E-04 10031.5788 134 -231.542706 0.362E-03 0.402738 0.377E-02 0.005902 0.361E-04 10056.0123 135 -231.542677 0.362E-03 0.402486 0.376E-02 0.005898 0.361E-04 10094.3667 136 -231.542701 0.360E-03 0.402761 0.375E-02 0.005900 0.359E-04 10103.3883 137 -231.542761 0.363E-03 0.403436 0.378E-02 0.005906 0.360E-04 10125.6893 138 -231.542789 0.361E-03 0.403721 0.376E-02 0.005909 0.359E-04 10174.2220 139 -231.542801 0.359E-03 0.403811 0.374E-02 0.005910 0.357E-04 10188.4004 141 -231.542806 0.354E-03 0.403906 0.369E-02 0.005910 0.352E-04 10222.7724 142 -231.542813 0.352E-03 0.403891 0.367E-02 0.005912 0.350E-04 10244.6534 143 -231.542847 0.351E-03 0.404225 0.366E-02 0.005915 0.349E-04 10292.5610 144 -231.542848 0.348E-03 0.404280 0.363E-02 0.005915 0.347E-04 10313.3944 146 -231.542815 0.345E-03 0.403896 0.360E-02 0.005912 0.342E-04 10338.4805 147 -231.542812 0.342E-03 0.403816 0.358E-02 0.005913 0.340E-04 10385.8345 148 -231.542784 0.341E-03 0.403544 0.356E-02 0.005909 0.339E-04 10419.5705 149 -231.542788 0.339E-03 0.403636 0.354E-02 0.005909 0.336E-04 10432.9915 151 -231.542755 0.335E-03 0.403387 0.350E-02 0.005905 0.333E-04 10470.2436 152 -231.542755 0.333E-03 0.403364 0.348E-02 0.005906 0.331E-04 10511.4252 153 -231.542742 0.331E-03 0.403202 0.346E-02 0.005905 0.329E-04 10550.0866 154 -231.542751 0.329E-03 0.403240 0.343E-02 0.005906 0.327E-04 10591.3468 155 -231.542756 0.327E-03 0.403321 0.341E-02 0.005906 0.325E-04 10620.6402 156 -231.542783 0.326E-03 0.403543 0.340E-02 0.005910 0.324E-04 10642.8582 157 -231.542756 0.325E-03 0.403282 0.339E-02 0.005907 0.324E-04 10660.9635 158 -231.542753 0.323E-03 0.403219 0.337E-02 0.005907 0.321E-04 10682.6581 159 -231.542749 0.321E-03 0.403219 0.334E-02 0.005906 0.320E-04 10721.6690 160 -231.542772 0.320E-03 0.403431 0.333E-02 0.005909 0.318E-04 10751.6165 162 -231.542757 0.316E-03 0.403225 0.329E-02 0.005908 0.315E-04 10775.1197 163 -231.542773 0.313E-03 0.403363 0.326E-02 0.005909 0.312E-04 10813.9232 165 -231.542760 0.313E-03 0.403273 0.326E-02 0.005908 0.311E-04 10843.4243 167 -231.542822 0.312E-03 0.403904 0.325E-02 0.005914 0.311E-04 10880.8819 168 -231.542808 0.310E-03 0.403762 0.324E-02 0.005912 0.309E-04 10905.8429 169 -231.542804 0.309E-03 0.403749 0.322E-02 0.005912 0.308E-04 10935.2111 170 -231.542811 0.307E-03 0.403765 0.320E-02 0.005913 0.306E-04 10968.6822 171 -231.542878 0.312E-03 0.404556 0.328E-02 0.005918 0.310E-04 11012.7969 172 -231.542871 0.310E-03 0.404555 0.326E-02 0.005917 0.307E-04 11061.3109 174 -231.542862 0.307E-03 0.404479 0.322E-02 0.005915 0.304E-04 11085.2005 175 -231.542833 0.306E-03 0.404160 0.322E-02 0.005913 0.303E-04 11117.7900 176 -231.542821 0.305E-03 0.404010 0.320E-02 0.005912 0.301E-04 11140.1719 177 -231.542822 0.303E-03 0.403944 0.318E-02 0.005913 0.300E-04 11153.5159 179 -231.542801 0.300E-03 0.403731 0.315E-02 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19616.3692 1354 -231.542776 0.101E-03 0.403831 0.109E-02 0.005905 0.968E-05 19639.0876 1359 -231.542767 0.101E-03 0.403724 0.108E-02 0.005904 0.966E-05 19653.3608 1369 -231.542756 0.100E-03 0.403611 0.108E-02 0.005903 0.960E-05 19676.1930 1370 -231.542755 0.100E-03 0.403608 0.108E-02 0.005903 0.959E-05 19682.1793 1371 -231.542758 0.100E-03 0.403638 0.108E-02 0.005903 0.959E-05 19685.6772 1372 -231.542753 0.100E-03 0.403581 0.108E-02 0.005903 0.960E-05 19688.6646 1373 -231.542750 0.100E-03 0.403547 0.108E-02 0.005902 0.959E-05 19694.3432 1375 -231.542748 0.100E-03 0.403529 0.107E-02 0.005902 0.958E-05 19703.6316 1376 -231.542748 0.999E-04 0.403524 0.107E-02 0.005902 0.958E-05 19705.6820 1382 -231.542747 0.996E-04 0.403516 0.107E-02 0.005902 0.955E-05 19727.0201 1386 -231.542739 0.994E-04 0.403432 0.107E-02 0.005901 0.953E-05 19743.7221 1395 -231.542752 0.991E-04 0.403582 0.107E-02 0.005902 0.950E-05 19763.3141 1397 -231.542750 0.990E-04 0.403561 0.106E-02 0.005902 0.949E-05 19770.8015 1398 -231.542753 0.990E-04 0.403588 0.106E-02 0.005903 0.949E-05 19773.8486 1399 -231.542751 0.989E-04 0.403570 0.106E-02 0.005902 0.948E-05 19780.9367 1400 -231.542751 0.988E-04 0.403566 0.106E-02 0.005902 0.947E-05 19782.2641 1403 -231.542752 0.986E-04 0.403560 0.106E-02 0.005903 0.946E-05 19791.3791 1404 -231.542754 0.986E-04 0.403574 0.106E-02 0.005903 0.945E-05 19794.5460 1412 -231.542766 0.984E-04 0.403718 0.106E-02 0.005904 0.943E-05 19815.0889 1417 -231.542763 0.982E-04 0.403689 0.106E-02 0.005904 0.941E-05 19832.3264 1422 -231.542757 0.979E-04 0.403626 0.105E-02 0.005903 0.938E-05 19851.6120 1426 -231.542757 0.977E-04 0.403617 0.105E-02 0.005903 0.936E-05 19869.2810 1430 -231.542750 0.975E-04 0.403541 0.105E-02 0.005902 0.934E-05 19871.0218 1432 -231.542746 0.974E-04 0.403492 0.105E-02 0.005902 0.933E-05 19880.5385 1433 -231.542746 0.973E-04 0.403487 0.105E-02 0.005902 0.933E-05 19883.4790 1442 -231.542745 0.969E-04 0.403482 0.104E-02 0.005902 0.928E-05 19902.6098 1448 -231.542742 0.966E-04 0.403456 0.104E-02 0.005902 0.926E-05 19921.7355 1457 -231.542742 0.964E-04 0.403473 0.104E-02 0.005902 0.924E-05 19937.4802 1460 -231.542741 0.963E-04 0.403468 0.104E-02 0.005901 0.922E-05 19949.2317 1461 -231.542740 0.962E-04 0.403459 0.104E-02 0.005901 0.922E-05 19962.2863 1462 -231.542739 0.962E-04 0.403446 0.104E-02 0.005901 0.921E-05 19963.9291 1468 -231.542735 0.959E-04 0.403398 0.103E-02 0.005901 0.919E-05 19972.1401 1476 -231.542729 0.955E-04 0.403332 0.103E-02 0.005900 0.915E-05 19989.7994 1477 -231.542728 0.954E-04 0.403320 0.103E-02 0.005900 0.914E-05 20035.3674 1501 -231.542728 0.948E-04 0.403328 0.102E-02 0.005900 0.907E-05 20040.9324 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 5.899851023892702E-003 ------- .. >>>>> [ RES MEM : 23.362141 GB ] [ VIRT MEM : 36.572094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 178373.996627 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 20971471 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 23.362141 GB ] [ VIRT MEM : 36.572094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 178374.481386 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 20971471 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9419513778292239 Summary at N_det = 20971520 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.49483262 # PT2 -0.04789233 0.00009432 # rPT2 -0.04761143 0.00009376 # # E+PT2 -231.54272495 0.00009432 # E+rPT2 -231.54244405 0.00009376 # ============ ============================= N_det = 20971520 N_states = 1 * State 1 < S^2 > = 3.436252007699006E-003 E = -231.494832618025 Variance = 0.403298605556438 +/- 1.016231827879941E-003 PT norm = 7.681048772070584E-002 +/- 5.875696713213417E-005 PT2 = -4.789232831723787E-002 +/- 9.431670667041103E-005 rPT2 = -4.761142798509103E-002 +/- 9.376351589515322E-005 E+PT2 = -231.542724946342 +/- 9.431670667041103E-005 E+rPT2 = -231.542444046010 +/- 9.376351589515322E-005 ----- Energy components ================= State 1 --------- Vnn = 203.879818464995 Ven = -945.351648407022 Vee = 278.616725817034 Vecp = 0.000000000000000E+000 T = 231.360271506969 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0542 -231.58194750 -0.0610 -231.58180330 -0.0680 -231.58161873 -0.0748 -231.58214911 -0.0824 -231.58152426 -0.0902 -231.58126328 -0.0992 -231.58134300 =========== =================== * Number of unique alpha determinants 1877536 * Number of unique beta determinants 1877708 .. >>>>> [ RES MEM : 25.140759 GB ] [ VIRT MEM : 42.244396 GB ] <<<<< .. .. >>>>> [ WALL TIME: 179535.109630 s ] [ CPU TIME: ************** 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) 68.60610898211598 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -231.4948326180 0.003436 0.145E-02 1 -231.5059895629 0.003044 0.182E-03 2 -231.5063107218 0.003183 0.195E-04 3 -231.5063604731 0.003234 0.214E-05 4 -231.5063724816 0.003242 0.529E-06 5 -231.5063762769 0.003236 0.186E-06 6 -231.5063776073 0.003234 0.672E-07 7 -231.5063780710 0.003234 0.208E-07 8 -231.5063781986 0.003234 0.556E-08 9 -231.5063782307 0.003234 0.153E-08 10 -231.5063782399 0.003234 0.471E-09 11 -231.5063782429 0.003234 0.157E-09 12 -231.5063782440 0.003234 0.495E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 72.659245 GB ] [ VIRT MEM : 98.619411 GB ] <<<<< .. .. >>>>> [ WALL TIME: 189545.112434 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 24.846687 GB ] [ VIRT MEM : 41.900642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 189549.345641 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -231.5063782439546 * S^2 of state 1 0.3234472189394820E-02 * Saved determinants 41943040 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 24.838638 GB ] [ VIRT MEM : 41.900642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 189852.832618 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 41942966 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 22.722137 GB ] [ VIRT MEM : 35.668537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 189867.148242 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 41942966 * pt2_n_tasks_max 870 * PT2 Energy denominator -231.5063782439546 .. >>>>> [ RES MEM : 29.065571 GB ] [ VIRT MEM : 42.402920 GB ] <<<<< .. .. >>>>> [ WALL TIME: 189888.506063 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 41942966 * Number of comb teeth 100 .. >>>>> [ RES MEM : 29.065571 GB ] [ VIRT MEM : 42.402920 GB ] <<<<< .. .. >>>>> [ WALL TIME: 189889.459326 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 41942966 * pt2_n_tasks_max 870 * Number of tasks 42719101 * Number of fragmented tasks 15014 * Number of threads for PT2 128 * Memory (Gb) 77.39379144765437 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -231.544064 0.192E-02 0.317672 0.212E-01 0.004633 0.179E-03 3091.6844 4 -231.545644 0.216E-02 0.335261 0.240E-01 0.004776 0.198E-03 3794.5030 5 -231.545414 0.165E-02 0.331552 0.185E-01 0.004772 0.149E-03 4382.8212 6 -231.544868 0.145E-02 0.325725 0.161E-01 0.004719 0.132E-03 4951.4304 7 -231.544912 0.121E-02 0.325424 0.135E-01 0.004728 0.111E-03 5389.1782 8 -231.545381 0.115E-02 0.331028 0.130E-01 0.004769 0.104E-03 5878.7678 9 -231.545603 0.104E-02 0.335050 0.121E-01 0.004774 0.917E-04 6396.9960 10 -231.546030 0.102E-02 0.340050 0.120E-01 0.004810 0.898E-04 6477.0091 11 -231.545965 0.925E-03 0.339314 0.108E-01 0.004803 0.813E-04 6554.5057 12 -231.546563 0.104E-02 0.345025 0.115E-01 0.004864 0.965E-04 6949.9690 13 -231.547409 0.129E-02 0.354706 0.144E-01 0.004937 0.116E-03 7052.5041 14 -231.546914 0.129E-02 0.349667 0.143E-01 0.004887 0.119E-03 7406.0427 15 -231.547596 0.139E-02 0.356099 0.148E-01 0.004960 0.134E-03 7680.9796 16 -231.547500 0.130E-02 0.355246 0.139E-01 0.004950 0.125E-03 7688.4585 17 -231.547474 0.122E-02 0.355246 0.130E-01 0.004945 0.118E-03 7808.3925 18 -231.547790 0.119E-02 0.358450 0.127E-01 0.004978 0.116E-03 8126.9715 19 -231.548032 0.116E-02 0.360995 0.123E-01 0.005002 0.112E-03 8539.3779 20 -231.548200 0.111E-02 0.362541 0.117E-01 0.005021 0.108E-03 8967.2221 21 -231.548190 0.105E-02 0.362167 0.112E-01 0.005022 0.103E-03 9048.3210 22 -231.548032 0.102E-02 0.359945 0.109E-01 0.005014 0.983E-04 9193.1916 23 -231.548082 0.972E-03 0.360885 0.104E-01 0.005016 0.939E-04 9313.3383 24 -231.547944 0.941E-03 0.359618 0.101E-01 0.005000 0.912E-04 9494.9675 25 -231.548108 0.917E-03 0.361384 0.980E-02 0.005016 0.890E-04 9596.0289 26 -231.548109 0.880E-03 0.361419 0.941E-02 0.005016 0.854E-04 9657.0046 27 -231.548199 0.851E-03 0.362390 0.910E-02 0.005024 0.826E-04 10040.4010 28 -231.548150 0.821E-03 0.361901 0.878E-02 0.005020 0.797E-04 10396.4129 29 -231.547964 0.814E-03 0.359842 0.872E-02 0.005003 0.788E-04 10738.7143 30 -231.547885 0.791E-03 0.359023 0.847E-02 0.004997 0.764E-04 11090.5921 31 -231.547676 0.793E-03 0.356910 0.846E-02 0.004975 0.770E-04 11162.1064 32 -231.547612 0.770E-03 0.356103 0.823E-02 0.004970 0.747E-04 11502.0956 33 -231.547868 0.790E-03 0.358761 0.841E-02 0.004995 0.766E-04 11625.3143 34 -231.547728 0.778E-03 0.357281 0.829E-02 0.004982 0.754E-04 11970.7360 35 -231.547771 0.757E-03 0.357610 0.805E-02 0.004987 0.734E-04 12053.3519 36 -231.547869 0.742E-03 0.358766 0.791E-02 0.004996 0.719E-04 12195.1455 37 -231.547870 0.722E-03 0.358578 0.769E-02 0.004998 0.699E-04 12240.7943 38 -231.547891 0.703E-03 0.358889 0.749E-02 0.004999 0.680E-04 12332.1819 39 -231.547980 0.690E-03 0.359736 0.735E-02 0.005008 0.670E-04 12489.7533 40 -231.548012 0.673E-03 0.360191 0.717E-02 0.005009 0.653E-04 12516.5998 41 -231.547912 0.665E-03 0.359266 0.707E-02 0.004998 0.647E-04 12746.2905 42 -231.547932 0.649E-03 0.359511 0.690E-02 0.004999 0.632E-04 12949.4429 43 -231.547970 0.635E-03 0.359788 0.675E-02 0.005005 0.618E-04 13214.6662 44 -231.547919 0.623E-03 0.359206 0.662E-02 0.005000 0.606E-04 13276.5770 45 -231.547904 0.609E-03 0.358946 0.648E-02 0.004999 0.592E-04 13439.1252 46 -231.547948 0.597E-03 0.359629 0.637E-02 0.005002 0.580E-04 13459.7520 47 -231.547988 0.586E-03 0.360189 0.626E-02 0.005004 0.568E-04 13722.1145 48 -231.548041 0.576E-03 0.360902 0.617E-02 0.005008 0.557E-04 13805.3458 49 -231.548012 0.565E-03 0.360511 0.605E-02 0.005006 0.546E-04 13871.6705 50 -231.547941 0.559E-03 0.359866 0.598E-02 0.004998 0.542E-04 13978.6769 51 -231.547893 0.550E-03 0.359146 0.591E-02 0.004995 0.532E-04 14089.0148 52 -231.547947 0.542E-03 0.359661 0.581E-02 0.005001 0.525E-04 14183.9926 53 -231.547909 0.533E-03 0.359037 0.574E-02 0.005000 0.515E-04 14254.1140 54 -231.547836 0.528E-03 0.358255 0.569E-02 0.004993 0.509E-04 14378.0718 55 -231.547843 0.519E-03 0.358316 0.558E-02 0.004994 0.500E-04 14435.5686 56 -231.547777 0.514E-03 0.357620 0.553E-02 0.004988 0.495E-04 14539.6271 58 -231.547724 0.497E-03 0.357129 0.534E-02 0.004982 0.479E-04 14639.3226 59 -231.547718 0.488E-03 0.356969 0.525E-02 0.004983 0.471E-04 14662.4081 60 -231.547812 0.489E-03 0.357889 0.525E-02 0.004993 0.474E-04 14757.0671 61 -231.547970 0.507E-03 0.359662 0.546E-02 0.005007 0.488E-04 14876.8926 62 -231.547932 0.500E-03 0.359305 0.538E-02 0.005003 0.481E-04 14915.4558 63 -231.547959 0.493E-03 0.359434 0.530E-02 0.005008 0.475E-04 15016.7684 64 -231.547987 0.486E-03 0.359617 0.522E-02 0.005011 0.469E-04 15054.6982 65 -231.547981 0.478E-03 0.359555 0.514E-02 0.005010 0.462E-04 15160.7891 66 -231.547987 0.471E-03 0.359739 0.507E-02 0.005009 0.455E-04 15170.5750 67 -231.547933 0.467E-03 0.359107 0.503E-02 0.005005 0.451E-04 15262.3426 68 -231.547949 0.461E-03 0.359182 0.496E-02 0.005007 0.445E-04 15297.1823 69 -231.548057 0.467E-03 0.360289 0.501E-02 0.005018 0.451E-04 15342.8252 71 -231.548002 0.456E-03 0.359640 0.490E-02 0.005013 0.440E-04 15488.5254 72 -231.548036 0.451E-03 0.359983 0.484E-02 0.005017 0.435E-04 15501.8490 73 -231.548065 0.447E-03 0.360388 0.481E-02 0.005019 0.430E-04 15523.5158 74 -231.548043 0.441E-03 0.360222 0.475E-02 0.005016 0.425E-04 15623.9956 75 -231.547964 0.443E-03 0.359458 0.474E-02 0.005007 0.428E-04 15664.9449 76 -231.547884 0.444E-03 0.358582 0.476E-02 0.005001 0.428E-04 15701.6278 77 -231.547869 0.438E-03 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0.005009 0.988E-05 38788.2208 1684 -231.548061 0.102E-03 0.361202 0.109E-02 0.005008 0.985E-05 38820.7154 1690 -231.548071 0.102E-03 0.361318 0.109E-02 0.005009 0.984E-05 38871.4541 1694 -231.548079 0.102E-03 0.361402 0.109E-02 0.005010 0.985E-05 38884.9814 1697 -231.548083 0.102E-03 0.361455 0.109E-02 0.005010 0.984E-05 38892.7327 1706 -231.548074 0.101E-03 0.361359 0.108E-02 0.005010 0.980E-05 38943.4018 1713 -231.548072 0.101E-03 0.361351 0.108E-02 0.005009 0.975E-05 38980.8858 1720 -231.548071 0.101E-03 0.361333 0.108E-02 0.005009 0.973E-05 38991.9591 1725 -231.548066 0.101E-03 0.361281 0.108E-02 0.005009 0.973E-05 39045.8821 1730 -231.548074 0.101E-03 0.361360 0.107E-02 0.005009 0.971E-05 39051.2071 1731 -231.548074 0.100E-03 0.361360 0.107E-02 0.005009 0.971E-05 39056.2285 1734 -231.548065 0.100E-03 0.361255 0.107E-02 0.005009 0.971E-05 39067.9305 1747 -231.548070 0.100E-03 0.361322 0.107E-02 0.005009 0.968E-05 39126.2783 1755 -231.548074 0.999E-04 0.361370 0.107E-02 0.005009 0.966E-05 39155.5485 1759 -231.548071 0.998E-04 0.361347 0.107E-02 0.005009 0.964E-05 39165.2162 1768 -231.548065 0.995E-04 0.361288 0.106E-02 0.005008 0.962E-05 39205.3503 1769 -231.548063 0.995E-04 0.361268 0.106E-02 0.005008 0.962E-05 39217.3928 1770 -231.548062 0.994E-04 0.361258 0.106E-02 0.005008 0.961E-05 39220.7393 1771 -231.548061 0.994E-04 0.361253 0.106E-02 0.005008 0.961E-05 39223.5961 1772 -231.548057 0.994E-04 0.361209 0.106E-02 0.005008 0.961E-05 39228.5779 1773 -231.548063 0.995E-04 0.361269 0.106E-02 0.005008 0.962E-05 39241.1006 1786 -231.548062 0.992E-04 0.361243 0.106E-02 0.005008 0.959E-05 39314.7393 1795 -231.548063 0.989E-04 0.361258 0.106E-02 0.005008 0.956E-05 39327.8759 1796 -231.548062 0.988E-04 0.361248 0.106E-02 0.005008 0.955E-05 39344.8687 1807 -231.548060 0.985E-04 0.361241 0.105E-02 0.005008 0.952E-05 39379.3835 1809 -231.548059 0.984E-04 0.361227 0.105E-02 0.005008 0.951E-05 39389.5660 1810 -231.548057 0.983E-04 0.361204 0.105E-02 0.005008 0.951E-05 39395.7813 1812 -231.548055 0.983E-04 0.361180 0.105E-02 0.005007 0.950E-05 39403.8072 1814 -231.548055 0.982E-04 0.361183 0.105E-02 0.005007 0.949E-05 39425.9648 1828 -231.548048 0.977E-04 0.361106 0.104E-02 0.005007 0.945E-05 39480.2094 1833 -231.548040 0.977E-04 0.361026 0.104E-02 0.005006 0.944E-05 39508.9679 1841 -231.548037 0.973E-04 0.360993 0.104E-02 0.005006 0.941E-05 39518.3834 1850 -231.548027 0.971E-04 0.360889 0.104E-02 0.005005 0.938E-05 39558.2485 1853 -231.548021 0.971E-04 0.360830 0.104E-02 0.005004 0.938E-05 39565.1784 1854 -231.548014 0.969E-04 0.360766 0.104E-02 0.005003 0.936E-05 39587.6174 1863 -231.548023 0.966E-04 0.360858 0.103E-02 0.005004 0.934E-05 39601.5746 1878 -231.548034 0.961E-04 0.360988 0.103E-02 0.005005 0.928E-05 39651.2939 1884 -231.548039 0.960E-04 0.361039 0.103E-02 0.005006 0.928E-05 39675.6736 1886 -231.548041 0.961E-04 0.361071 0.103E-02 0.005006 0.928E-05 39683.5635 1888 -231.548045 0.960E-04 0.361101 0.103E-02 0.005006 0.928E-05 39712.8040 1899 -231.548045 0.958E-04 0.361113 0.102E-02 0.005006 0.926E-05 39743.7186 1906 -231.548041 0.956E-04 0.361067 0.102E-02 0.005006 0.924E-05 39755.9512 1907 -231.548041 0.955E-04 0.361075 0.102E-02 0.005006 0.923E-05 39767.9581 1911 -231.548036 0.954E-04 0.361024 0.102E-02 0.005005 0.922E-05 39802.8474 1925 -231.548033 0.952E-04 0.360995 0.102E-02 0.005005 0.920E-05 39826.1043 1931 -231.548029 0.950E-04 0.360948 0.102E-02 0.005005 0.919E-05 39847.9204 1933 -231.548032 0.950E-04 0.360977 0.101E-02 0.005005 0.918E-05 39857.4991 1942 -231.548038 0.949E-04 0.361045 0.101E-02 0.005005 0.918E-05 39895.7083 1949 -231.548037 0.947E-04 0.361045 0.101E-02 0.005005 0.916E-05 39907.5527 1951 -231.548042 0.947E-04 0.361095 0.101E-02 0.005006 0.916E-05 39914.4288 1956 -231.548048 0.945E-04 0.361165 0.101E-02 0.005006 0.914E-05 39925.9493 1959 -231.548041 0.945E-04 0.361106 0.101E-02 0.005005 0.914E-05 39941.5945 1969 -231.548038 0.943E-04 0.361044 0.101E-02 0.005005 0.912E-05 39975.8007 1975 -231.548031 0.941E-04 0.360977 0.100E-02 0.005005 0.910E-05 39998.5365 1982 -231.548025 0.940E-04 0.360898 0.100E-02 0.005004 0.909E-05 40034.6963 1996 -231.548026 0.934E-04 0.360925 0.997E-03 0.005004 0.904E-05 40070.0445 1999 -231.548023 0.933E-04 0.360901 0.996E-03 0.005004 0.903E-05 40076.9663 2000 -231.548023 0.933E-04 0.360899 0.995E-03 0.005004 0.903E-05 40084.4345 2006 -231.548023 0.931E-04 0.360902 0.994E-03 0.005004 0.901E-05 40100.7365 2011 -231.548024 0.930E-04 0.360905 0.993E-03 0.005004 0.900E-05 40124.3259 2019 -231.548019 0.927E-04 0.360856 0.990E-03 0.005003 0.897E-05 40148.4580 2027 -231.548014 0.927E-04 0.360798 0.989E-03 0.005003 0.897E-05 40192.8629 2037 -231.548008 0.923E-04 0.360725 0.985E-03 0.005002 0.892E-05 40203.8531 2038 -231.548009 0.922E-04 0.360734 0.984E-03 0.005003 0.892E-05 40208.3330 2047 -231.548010 0.920E-04 0.360764 0.982E-03 0.005003 0.890E-05 40244.2583 2050 -231.548010 0.919E-04 0.360753 0.981E-03 0.005003 0.888E-05 40251.8579 2051 -231.548011 0.918E-04 0.360770 0.980E-03 0.005003 0.888E-05 40266.7465 2055 -231.548009 0.917E-04 0.360751 0.979E-03 0.005002 0.887E-05 40271.2571 2061 -231.548010 0.915E-04 0.360765 0.977E-03 0.005002 0.885E-05 40296.3898 2068 -231.548008 0.916E-04 0.360753 0.978E-03 0.005002 0.885E-05 40321.5258 2082 -231.548011 0.912E-04 0.360773 0.974E-03 0.005003 0.882E-05 40366.7944 2085 -231.548008 0.911E-04 0.360740 0.973E-03 0.005002 0.881E-05 40372.8512 2087 -231.548007 0.910E-04 0.360731 0.972E-03 0.005002 0.880E-05 40380.6173 2097 -231.548004 0.908E-04 0.360692 0.970E-03 0.005002 0.877E-05 40418.8974 2100 -231.548007 0.907E-04 0.360721 0.968E-03 0.005002 0.876E-05 40429.9368 2103 -231.548005 0.906E-04 0.360700 0.967E-03 0.005002 0.875E-05 40438.2842 2104 -231.548002 0.906E-04 0.360667 0.967E-03 0.005002 0.875E-05 40453.7279 2113 -231.548004 0.903E-04 0.360708 0.965E-03 0.005002 0.873E-05 40469.3976 2119 -231.548001 0.902E-04 0.360674 0.963E-03 0.005002 0.871E-05 40493.4678 2132 -231.548008 0.899E-04 0.360760 0.960E-03 0.005002 0.869E-05 40539.2998 2134 -231.548005 0.899E-04 0.360736 0.960E-03 0.005002 0.869E-05 40542.7581 2136 -231.548006 0.898E-04 0.360740 0.959E-03 0.005002 0.868E-05 40588.1028 2148 -231.548010 0.898E-04 0.360786 0.960E-03 0.005002 0.868E-05 40590.6032 2150 -231.548008 0.898E-04 0.360762 0.959E-03 0.005002 0.867E-05 40602.3520 2154 -231.548007 0.896E-04 0.360760 0.957E-03 0.005002 0.866E-05 40609.7616 2158 -231.548009 0.895E-04 0.360771 0.956E-03 0.005002 0.865E-05 40623.0351 2163 -231.548007 0.896E-04 0.360754 0.957E-03 0.005002 0.865E-05 40640.7503 2170 -231.548016 0.896E-04 0.360848 0.958E-03 0.005003 0.866E-05 40660.6744 2184 -231.548018 0.891E-04 0.360865 0.953E-03 0.005003 0.861E-05 40710.5439 2185 -231.548021 0.891E-04 0.360893 0.953E-03 0.005003 0.861E-05 40717.6732 2199 -231.548035 0.891E-04 0.361042 0.952E-03 0.005005 0.861E-05 40759.9226 2200 -231.548036 0.890E-04 0.361044 0.951E-03 0.005005 0.860E-05 40761.8554 2201 -231.548034 0.890E-04 0.361023 0.951E-03 0.005005 0.860E-05 40765.7304 2204 -231.548032 0.889E-04 0.361006 0.950E-03 0.005004 0.859E-05 40787.8043 2211 -231.548029 0.887E-04 0.360960 0.948E-03 0.005004 0.857E-05 40796.4953 2217 -231.548028 0.886E-04 0.360948 0.946E-03 0.005004 0.856E-05 40816.2758 2224 -231.548027 0.884E-04 0.360940 0.944E-03 0.005004 0.854E-05 40833.8291 2239 -231.548016 0.881E-04 0.360816 0.941E-03 0.005003 0.851E-05 40895.5917 2241 -231.548017 0.880E-04 0.360833 0.941E-03 0.005003 0.850E-05 40897.5781 2254 -231.548011 0.877E-04 0.360774 0.937E-03 0.005003 0.847E-05 40922.5933 2255 -231.548008 0.877E-04 0.360739 0.938E-03 0.005002 0.847E-05 40926.9893 2256 -231.548010 0.877E-04 0.360763 0.938E-03 0.005002 0.847E-05 40935.6949 2258 -231.547998 0.874E-04 0.360639 0.935E-03 0.005001 0.843E-05 40970.2228 2277 -231.547999 0.870E-04 0.360643 0.930E-03 0.005001 0.839E-05 40972.6768 2292 -231.547992 0.866E-04 0.360577 0.926E-03 0.005001 0.835E-05 40987.9239 2306 -231.547997 0.864E-04 0.360642 0.925E-03 0.005001 0.834E-05 41000.0452 2354 -231.548007 0.860E-04 0.360763 0.920E-03 0.005002 0.829E-05 41017.1922 2355 -231.548008 0.860E-04 0.360768 0.920E-03 0.005002 0.829E-05 41073.4702 2377 -231.548021 0.857E-04 0.360902 0.917E-03 0.005003 0.826E-05 41098.4246 2392 -231.548027 0.853E-04 0.360970 0.914E-03 0.005004 0.822E-05 41113.2977 2411 -231.548022 0.850E-04 0.360921 0.910E-03 0.005003 0.819E-05 41147.7423 2426 -231.548012 0.847E-04 0.360810 0.906E-03 0.005002 0.816E-05 41149.1056 2437 -231.548015 0.846E-04 0.360850 0.906E-03 0.005003 0.815E-05 41166.7575 2486 -231.547990 0.837E-04 0.360577 0.896E-03 0.005000 0.806E-05 41170.6066 2489 -231.547990 0.836E-04 0.360572 0.896E-03 0.005000 0.806E-05 41248.2551 2505 -231.547984 0.829E-04 0.360498 0.887E-03 0.005000 0.799E-05 41271.9901 2506 -231.547984 0.829E-04 0.360504 0.887E-03 0.005000 0.799E-05 41356.7506 2625 -231.547983 0.812E-04 0.360455 0.867E-03 0.005000 0.783E-05 41357.8351 2633 -231.547978 0.810E-04 0.360398 0.865E-03 0.005000 0.782E-05 41368.6592 2635 -231.547982 0.811E-04 0.360445 0.867E-03 0.005000 0.783E-05 41372.3251 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 4.999084894584397E-003 ------- .. >>>>> [ RES MEM : 29.891472 GB ] [ VIRT MEM : 45.320740 GB ] <<<<< .. .. >>>>> [ WALL TIME: 231475.349238 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 41942966 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 29.891472 GB ] [ VIRT MEM : 45.320740 GB ] <<<<< .. .. >>>>> [ WALL TIME: 231476.421509 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 41942966 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9498661601710757 Summary at N_det = 41943040 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.50637824 # PT2 -0.04159337 0.00008074 # rPT2 -0.04138648 0.00008034 # # E+PT2 -231.54797161 0.00008074 # E+rPT2 -231.54776472 0.00008034 # ============ ============================= N_det = 41943040 N_states = 1 * State 1 < S^2 > = 3.234472189394820E-003 E = -231.506378243955 Variance = 0.360317198864459 +/- 8.631217878406062E-004 PT norm = 7.070420705010698E-002 +/- 5.509429534773980E-005 PT2 = -4.159337093308992E-002 +/- 8.074416054647561E-005 rPT2 = -4.138647642395882E-002 +/- 8.034252146104687E-005 E+PT2 = -231.547971614888 +/- 8.074416054647561E-005 E+rPT2 = -231.547764720379 +/- 8.034252146104687E-005 ----- Energy components ================= State 1 --------- Vnn = 203.879818464995 Ven = -945.364755612016 Vee = 278.595518170649 Vecp = 0.000000000000000E+000 T = 231.383040732418 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0476 -231.58313913 -0.0542 -231.58257216 -0.0610 -231.58226245 -0.0680 -231.58201200 -0.0748 -231.58227521 -0.0824 -231.58180670 -0.0902 -231.58156131 =========== =================== * Number of unique alpha determinants 3284892 * Number of unique beta determinants 3285006 .. >>>>> [ RES MEM : 47.429684 GB ] [ VIRT MEM : 69.275723 GB ] <<<<< .. .. >>>>> [ WALL TIME: 236223.527205 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 83886080 * Number of threads for diagonalization 128 * Memory(Gb) 134.7429233454168 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== ===========