Master : irene4720 Slaves : irene4723,irene4721,irene4722,irene4724 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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 cyclopentadiene as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 11/05/2021 17:27:54 =============== 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 : cyclopentadiene Task server running : tcp://10.131.5.1:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000276 s ] [ CPU TIME: 0.025068 s ] <<<<< .. * mo_num 100 MO map initialized: 12753775 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016373 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.088491 s ] [ CPU TIME: 2.588971 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.016624 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.093673 s ] [ CPU TIME: 3.246883 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016624 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.095498 s ] [ CPU TIME: 3.479798 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016624 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.097006 s ] [ CPU TIME: 3.671260 s ] <<<<< .. AO map initialized : 15487395 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016827 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.101820 s ] [ CPU TIME: 4.277195 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016827 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.102561 s ] [ CPU TIME: 4.371593 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016827 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.103306 s ] [ CPU TIME: 4.464198 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.016945 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.107479 s ] [ CPU TIME: 4.955482 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.016987 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.111455 s ] [ CPU TIME: 5.441424 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.017014 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.116493 s ] [ CPU TIME: 6.033685 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.017014 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.117660 s ] [ CPU TIME: 6.182563 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017193 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.121488 s ] [ CPU TIME: 6.659719 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.019669 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.198363 s ] [ CPU TIME: 11.589091 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.200861 s ] [ CPU TIME: 11.891342 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.204417 s ] [ CPU TIME: 12.343570 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.207705 s ] [ CPU TIME: 12.762248 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.210873 s ] [ CPU TIME: 13.165252 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 -1.233581 C 6.000000 0.000000 1.175880 -0.300949 C 6.000000 0.000000 -1.175880 -0.300949 C 6.000000 0.000000 0.732987 0.972484 C 6.000000 0.000000 -0.732987 0.972484 H 1.000000 0.879125 0.000000 -1.886063 H 1.000000 -0.879125 0.000000 -1.886063 H 1.000000 0.000000 2.204290 -0.625046 H 1.000000 0.000000 -2.204290 -0.625046 H 1.000000 0.000000 1.346833 1.859276 H 1.000000 0.000000 -1.346833 1.859276 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0783 Angstrom Sorting the map AO integrals provided: Size of AO map : 126.203941345215 MB Number of AO integrals : 10511221 cpu time : 267.109881000000 s wall time : 2.76077198982239 s ( x 96.7518802656297 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.173985 GB ] [ VIRT MEM : 8.963657 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.864304 s ] [ CPU TIME: 270.827274 s ] <<<<< .. Read mo_coef Buffers : 34.28730 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.957386 GB ] [ VIRT MEM : 12.199894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.992526 s ] [ CPU TIME: 279.665550 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.957386 GB ] [ VIRT MEM : 12.199894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.993710 s ] [ CPU TIME: 279.819266 s ] <<<<< .. 32.38095 % in 2.88697791099548 s 132.194458007812 MB Molecular integrals provided: Size of MO map 151.104217529297 MB Number of MO integrals: 7060199 cpu time : 365.989504000000 s wall time : 3.84703087806702 s ( x 95.1355774362527 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.767723 GB ] [ VIRT MEM : 9.680733 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.744916 s ] [ CPU TIME: 641.857264 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.767723 GB ] [ VIRT MEM : 9.680733 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.874470 s ] [ CPU TIME: 658.310759 s ] <<<<< .. * mo_label Canonical * Number of determinants 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.767723 GB ] [ VIRT MEM : 9.680733 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.906279 s ] [ CPU TIME: 660.609484 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.767723 GB ] [ VIRT MEM : 9.680733 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.909432 s ] [ CPU TIME: 660.609753 s ] <<<<< .. * Dimension of the psi arrays 5242880 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.924026 GB ] [ VIRT MEM : 9.852612 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.005980 s ] [ CPU TIME: 660.705263 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.963039 GB ] [ VIRT MEM : 9.895584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.103975 s ] [ CPU TIME: 660.715933 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.963039 GB ] [ VIRT MEM : 9.895584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.104584 s ] [ CPU TIME: 660.716218 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.803890 GB ] [ VIRT MEM : 12.019875 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.437231 s ] [ CPU TIME: 701.517409 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.803890 GB ] [ VIRT MEM : 12.019875 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.438343 s ] [ CPU TIME: 701.631695 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.803890 GB ] [ VIRT MEM : 12.019875 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.462525 s ] [ CPU TIME: 704.026437 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 1.807938 GB ] [ VIRT MEM : 12.079983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.572431 s ] [ CPU TIME: 717.987810 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.807938 GB ] [ VIRT MEM : 12.079983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.606375 s ] [ CPU TIME: 722.329607 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.807938 GB ] [ VIRT MEM : 12.079983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.607074 s ] [ CPU TIME: 722.419635 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 1.808086 GB ] [ VIRT MEM : 12.079983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.642371 s ] [ CPU TIME: 726.932758 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.808086 GB ] [ VIRT MEM : 12.079983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.643635 s ] [ CPU TIME: 727.093719 s ] <<<<< .. .. >>>>> [ RES MEM : 1.808086 GB ] [ VIRT MEM : 12.079983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.643876 s ] [ CPU TIME: 727.125501 s ] <<<<< .. * Nuclear repulsion energy 156.8900159770432 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.808086 GB ] [ VIRT MEM : 12.079983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.644793 s ] [ CPU TIME: 727.241783 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 2.100975 GB ] [ VIRT MEM : 12.402267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.975200 s ] [ CPU TIME: 769.292886 s ] <<<<< .. .. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.402401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.007251 s ] [ CPU TIME: 772.510715 s ] <<<<< .. .. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.008126 s ] [ CPU TIME: 772.624816 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.008867 s ] [ CPU TIME: 772.719077 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.009642 s ] [ CPU TIME: 772.817080 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.010386 s ] [ CPU TIME: 772.912306 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.011054 s ] [ CPU TIME: 772.998351 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.011889 s ] [ CPU TIME: 773.103320 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.012668 s ] [ CPU TIME: 773.202814 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.013470 s ] [ CPU TIME: 773.305356 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.014106 s ] [ CPU TIME: 773.387669 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 2.140121 GB ] [ VIRT MEM : 12.615376 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.030377 s ] [ CPU TIME: 775.297060 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.140121 GB ] [ VIRT MEM : 12.615376 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.030807 s ] [ CPU TIME: 775.353455 s ] <<<<< .. * Energy of state 1 -192.8083197854752 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.140335 GB ] [ VIRT MEM : 12.615562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.128716 s ] [ CPU TIME: 787.829660 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 2.140335 GB ] [ VIRT MEM : 12.615562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.129504 s ] [ CPU TIME: 787.931574 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 2.140335 GB ] [ VIRT MEM : 12.615562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.130346 s ] [ CPU TIME: 788.039327 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 2.140335 GB ] [ VIRT MEM : 12.615562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.131109 s ] [ CPU TIME: 788.137892 s ] <<<<< .. * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ RES MEM : 2.140751 GB ] [ VIRT MEM : 13.174183 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.131756 s ] [ CPU TIME: 788.219438 s ] <<<<< .. * Number of selectors 1 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 2.140976 GB ] [ VIRT MEM : 13.432098 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.132840 s ] [ CPU TIME: 788.357351 s ] <<<<< .. * Number of core MOs 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.8083197854752 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of active MOs 95 Active MOs: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 2.142910 GB ] [ VIRT MEM : 13.646954 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.625400 s ] [ CPU TIME: 836.233524 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 2.143105 GB ] [ VIRT MEM : 13.646954 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.749321 s ] [ CPU TIME: 836.357056 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 2.143105 GB ] [ VIRT MEM : 13.646954 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.749948 s ] [ CPU TIME: 836.357315 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 2.143105 GB ] [ VIRT MEM : 13.646954 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.750626 s ] [ CPU TIME: 836.357562 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 2.143105 GB ] [ VIRT MEM : 13.646954 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.751206 s ] [ CPU TIME: 836.357790 s ] <<<<< .. Overlap of perturbed states: 0.420291901602726 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio -0.1276629947999061E-11 Summary at N_det = 1 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.80831979 # PT2 -0.82212173 0.00000000 # rPT2 -0.57883997 0.00000000 # # E+PT2 -193.63044151 0.00000000 # E+rPT2 -193.38715976 0.00000000 # ============ ============================= N_det = 1 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -192.808319785475 Variance = 2.06876511637881 +/- 0.000000000000000E+000 PT norm = 0.648299237700250 +/- 0.000000000000000E+000 PT2 = -0.822121726599618 +/- 0.000000000000000E+000 rPT2 = -0.578839973439190 +/- 0.000000000000000E+000 E+PT2 = -193.630441512075 +/- 0.000000000000000E+000 E+rPT2 = -193.387159758914 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 2.141674 GB ] [ VIRT MEM : 13.646954 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.048223 s ] [ CPU TIME: 836.654952 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 = 156.890015977043 Ven = -762.516857095454 Vee = 220.156694978603 Vecp = 0.000000000000000E+000 T = 192.661826354333 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 2.157722 GB ] [ VIRT MEM : 13.670437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.192074 s ] [ CPU TIME: 854.857179 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 2.157726 GB ] [ VIRT MEM : 13.670437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.196329 s ] [ CPU TIME: 855.395442 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 2.157726 GB ] [ VIRT MEM : 13.670437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.200353 s ] [ CPU TIME: 855.901631 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 2.157726 GB ] [ VIRT MEM : 13.670437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.273890 s ] [ CPU TIME: 865.218592 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.159199 GB ] [ VIRT MEM : 13.670437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.428495 s ] [ CPU TIME: 885.003826 s ] <<<<< .. * Energy of state 1 -192.8283768573108 * S^2 of state 1 0.1820347637535823E-01 * Saved determinants 5 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.159424 GB ] [ VIRT MEM : 13.670437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.946832 s ] [ CPU TIME: 913.142280 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 4 * Number of unique alpha determinants 4 .. >>>>> [ RES MEM : 2.159424 GB ] [ VIRT MEM : 13.670437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.947279 s ] [ CPU TIME: 913.200440 s ] <<<<< .. * Number of selectors 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.8283768573108 * Estimated memory/thread (Gb) 0.7450580596923828E-06 Overlap of perturbed states: 0.360963401591195 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3387281363900307E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.82837686 # PT2 -0.77856882 0.00000000 # rPT2 -0.57207183 0.00000000 # # E+PT2 -193.60694568 0.00000000 # E+rPT2 -193.40044868 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 1.820347637535823E-002 E = -192.828376857311 Variance = 2.03875788646923 +/- 0.000000000000000E+000 PT norm = 0.600802298257251 +/- 0.000000000000000E+000 PT2 = -0.778568819401604 +/- 0.000000000000000E+000 rPT2 = -0.572071826833350 +/- 0.000000000000000E+000 E+PT2 = -193.606945676712 +/- 0.000000000000000E+000 E+rPT2 = -193.400448684144 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -762.454469335264 Vee = 220.071405281162 Vecp = 0.000000000000000E+000 T = 192.664671219748 Starting slaves Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5788 -194.52368377 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.376671 GB ] [ VIRT MEM : 13.930214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.281621 s ] [ CPU TIME: 1050.896088 s ] <<<<< .. * Energy of state 1 -192.8393991865325 * S^2 of state 1 0.9156508296991680E-02 * Saved determinants 10 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.376789 GB ] [ VIRT MEM : 13.930214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.384662 s ] [ CPU TIME: 1149.041947 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 6 * Number of unique alpha determinants 6 .. >>>>> [ RES MEM : 2.376789 GB ] [ VIRT MEM : 13.930214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.385070 s ] [ CPU TIME: 1149.096450 s ] <<<<< .. * Number of selectors 10 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.8393991865325 * Estimated memory/thread (Gb) 0.1490116119384766E-05 Overlap of perturbed states: 0.335548396431266 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5208428832300611E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.83939919 # PT2 -0.75543179 0.00000000 # rPT2 -0.56563416 0.00000000 # # E+PT2 -193.59483098 0.00000000 # E+rPT2 -193.40503334 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 9.156508296991680E-003 E = -192.839399186533 Variance = 2.01866079795267 +/- 0.000000000000000E+000 PT norm = 0.579265393780145 +/- 0.000000000000000E+000 PT2 = -0.755431792694168 +/- 0.000000000000000E+000 rPT2 = -0.565634158007876 +/- 0.000000000000000E+000 E+PT2 = -193.594830979227 +/- 0.000000000000000E+000 E+rPT2 = -193.405033344540 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -762.421605694302 Vee = 220.023820184073 Vecp = 0.000000000000000E+000 T = 192.668370346653 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5721 -193.80785626 -0.5788 -194.17495824 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.377342 GB ] [ VIRT MEM : 13.930214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.433069 s ] [ CPU TIME: 1290.779993 s ] <<<<< .. * Energy of state 1 -192.8479521819131 * S^2 of state 1 0.1752693840245459E-01 * Saved determinants 20 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.377453 GB ] [ VIRT MEM : 13.930214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.419448 s ] [ CPU TIME: 1376.643960 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 12 * Number of unique alpha determinants 13 .. >>>>> [ RES MEM : 2.377525 GB ] [ VIRT MEM : 13.930214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.419869 s ] [ CPU TIME: 1376.701292 s ] <<<<< .. * Number of selectors 20 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.8479521819131 * Estimated memory/thread (Gb) 0.2980232238769531E-05 Overlap of perturbed states: 0.320285651825332 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6623875053794871E-01 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.84795218 # PT2 -0.73763574 0.00000000 # rPT2 -0.55869405 0.00000000 # # E+PT2 -193.58558792 0.00000000 # E+rPT2 -193.40664624 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 1.752693840245459E-002 E = -192.847952181913 Variance = 2.00104724961701 +/- 0.000000000000000E+000 PT norm = 0.565937851557335 +/- 0.000000000000000E+000 PT2 = -0.737635742186237 +/- 0.000000000000000E+000 rPT2 = -0.558694053189501 +/- 0.000000000000000E+000 E+PT2 = -193.585587924099 +/- 0.000000000000000E+000 E+rPT2 = -193.406646235103 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -762.491948123739 Vee = 220.050244354826 Vecp = 0.000000000000000E+000 T = 192.703735609956 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5656 -193.53648755 -0.5721 -193.66431280 -0.5788 -193.93527419 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.383530 GB ] [ VIRT MEM : 13.930214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.750495 s ] [ CPU TIME: 1594.063264 s ] <<<<< .. * Energy of state 1 -192.8581877357379 * S^2 of state 1 0.7538379459112014E-02 * Saved determinants 40 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.383991 GB ] [ VIRT MEM : 13.930252 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.560052 s ] [ CPU TIME: 1700.388131 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 23 * Number of unique alpha determinants 23 .. >>>>> [ RES MEM : 2.383991 GB ] [ VIRT MEM : 13.930252 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.560591 s ] [ CPU TIME: 1700.458666 s ] <<<<< .. * Number of selectors 40 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.8581877357379 * Estimated memory/thread (Gb) 0.5960464477539062E-05 Overlap of perturbed states: 0.305385108086305 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8302689771927727E-01 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.85818774 # PT2 -0.71894879 0.00000000 # rPT2 -0.55075608 0.00000000 # # E+PT2 -193.57713653 0.00000000 # E+rPT2 -193.40894382 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 7.538379459112014E-003 E = -192.858187735738 Variance = 1.97888601173496 +/- 0.000000000000000E+000 PT norm = 0.552616601348806 +/- 0.000000000000000E+000 PT2 = -0.718948790265052 +/- 0.000000000000000E+000 rPT2 = -0.550756084018019 +/- 0.000000000000000E+000 E+PT2 = -193.577136526003 +/- 0.000000000000000E+000 E+rPT2 = -193.408943819756 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -762.532178386840 Vee = 220.058263213519 Vecp = 0.000000000000000E+000 T = 192.725711460540 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5587 -193.56835597 -0.5656 -193.55398516 -0.5721 -193.61782268 -0.5788 -193.80101950 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.388836 GB ] [ VIRT MEM : 14.088352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27.600731 s ] [ CPU TIME: 1791.985726 s ] <<<<< .. * Energy of state 1 -192.8688492856418 * S^2 of state 1 0.2392091296877913E-02 * Saved determinants 80 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.388950 GB ] [ VIRT MEM : 14.088535 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.126422 s ] [ CPU TIME: 1858.731559 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 41 * Number of unique alpha determinants 41 .. >>>>> [ RES MEM : 2.388950 GB ] [ VIRT MEM : 14.088535 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.126888 s ] [ CPU TIME: 1858.794400 s ] <<<<< .. * Number of selectors 80 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.8688492856418 * Estimated memory/thread (Gb) 0.1192092895507812E-04 Overlap of perturbed states: 0.292272657959606 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1004191636534090 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.86884929 # PT2 -0.70072052 0.00000000 # rPT2 -0.54223892 0.00000000 # # E+PT2 -193.56956981 0.00000000 # E+rPT2 -193.41108820 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 2.392091296877913E-003 E = -192.868849285642 Variance = 1.95565603431227 +/- 0.000000000000000E+000 PT norm = 0.540622472673497 +/- 0.000000000000000E+000 PT2 = -0.700720524427079 +/- 0.000000000000000E+000 rPT2 = -0.542238915379870 +/- 0.000000000000000E+000 E+PT2 = -193.569569810069 +/- 0.000000000000000E+000 E+rPT2 = -193.411088201022 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -762.570449164025 Vee = 220.064747772627 Vecp = 0.000000000000000E+000 T = 192.746836128713 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5508 -193.54760857 -0.5587 -193.55739247 -0.5656 -193.55323047 -0.5721 -193.59283539 -0.5788 -193.72102758 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.394264 GB ] [ VIRT MEM : 14.266422 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.110131 s ] [ CPU TIME: 1958.197378 s ] <<<<< .. * Energy of state 1 -192.8827031057685 * S^2 of state 1 0.1251145745184865E-01 * Saved determinants 160 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.394318 GB ] [ VIRT MEM : 14.266422 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.221900 s ] [ CPU TIME: 1972.336060 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 72 * Number of unique alpha determinants 72 .. >>>>> [ RES MEM : 2.394318 GB ] [ VIRT MEM : 14.266422 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.222444 s ] [ CPU TIME: 1972.409459 s ] <<<<< .. * Number of selectors 160 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.8827031057685 * Estimated memory/thread (Gb) 0.2384185791015625E-04 Overlap of perturbed states: 0.277849472488507 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1228602242923606 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.88270311 # PT2 -0.67859829 0.00000000 # rPT2 -0.53104712 0.00000000 # # E+PT2 -193.56130139 0.00000000 # E+rPT2 -193.41375023 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 1.251145745184865E-002 E = -192.882703105768 Variance = 1.92420132113278 +/- 0.000000000000000E+000 PT norm = 0.527114287881203 +/- 0.000000000000000E+000 PT2 = -0.678598288448314 +/- 0.000000000000000E+000 rPT2 = -0.531047124922155 +/- 0.000000000000000E+000 E+PT2 = -193.561301394217 +/- 0.000000000000000E+000 E+rPT2 = -193.413750230691 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -762.554791393719 Vee = 220.031588692883 Vecp = 0.000000000000000E+000 T = 192.750483618024 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5422 -193.54006275 -0.5508 -193.54311255 -0.5587 -193.54958219 -0.5656 -193.54928586 -0.5721 -193.57495321 -0.5788 -193.66393975 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.402313 GB ] [ VIRT MEM : 14.481434 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31.217229 s ] [ CPU TIME: 2183.995296 s ] <<<<< .. * Energy of state 1 -192.9018454886031 * S^2 of state 1 0.2088573442773078E-01 * Saved determinants 320 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.402454 GB ] [ VIRT MEM : 14.481434 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31.797355 s ] [ CPU TIME: 2230.366940 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 122 * Number of unique alpha determinants 122 .. >>>>> [ RES MEM : 2.402454 GB ] [ VIRT MEM : 14.481434 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31.797945 s ] [ CPU TIME: 2230.444577 s ] <<<<< .. * Number of selectors 320 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.9018454886031 * Estimated memory/thread (Gb) 0.4768371582031250E-04 Overlap of perturbed states: 0.258759105503331 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1535653341830933 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.90184549 # PT2 -0.64889415 0.00000000 # rPT2 -0.51550304 0.00000000 # # E+PT2 -193.55073964 0.00000000 # E+rPT2 -193.41734853 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 2.088573442773078E-002 E = -192.901845488603 Variance = 1.88101164734146 +/- 0.000000000000000E+000 PT norm = 0.508683698877142 +/- 0.000000000000000E+000 PT2 = -0.648894150938441 +/- 0.000000000000000E+000 rPT2 = -0.515503044308842 +/- 0.000000000000000E+000 E+PT2 = -193.550739639542 +/- 0.000000000000000E+000 E+rPT2 = -193.417348532912 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -762.681505331236 Vee = 220.086424003942 Vecp = 0.000000000000000E+000 T = 192.803219861647 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5310 -193.53668243 -0.5422 -193.53798158 -0.5508 -193.53998005 -0.5587 -193.54413036 -0.5656 -193.54505673 -0.5721 -193.56157015 -0.5788 -193.62135904 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.419952 GB ] [ VIRT MEM : 15.022472 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35.082464 s ] [ CPU TIME: 2491.677501 s ] <<<<< .. * Energy of state 1 -192.9284862087562 * S^2 of state 1 0.2602500585343028E-01 * Saved determinants 640 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.419975 GB ] [ VIRT MEM : 15.022472 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.887322 s ] [ CPU TIME: 2529.080840 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 217 * Number of unique alpha determinants 218 .. >>>>> [ RES MEM : 2.419975 GB ] [ VIRT MEM : 15.022472 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.888084 s ] [ CPU TIME: 2529.181021 s ] <<<<< .. * Number of selectors 640 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.9284862087562 * Estimated memory/thread (Gb) 0.9536743164062500E-04 Overlap of perturbed states: 0.234006733471806 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1957694821236973 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.92848621 # PT2 -0.60916679 0.00000000 # rPT2 -0.49364949 0.00000000 # # E+PT2 -193.53765300 0.00000000 # E+rPT2 -193.42213570 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 2.602500585343028E-002 E = -192.928486208756 Variance = 1.82205046339568 +/- 0.000000000000000E+000 PT norm = 0.483742424717747 +/- 0.000000000000000E+000 PT2 = -0.609166793487923 +/- 0.000000000000000E+000 rPT2 = -0.493649489070508 +/- 0.000000000000000E+000 E+PT2 = -193.537653002244 +/- 0.000000000000000E+000 E+rPT2 = -193.422135697827 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -762.678302482146 Vee = 220.035012368672 Vecp = 0.000000000000000E+000 T = 192.824787927674 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5155 -193.53027286 -0.5310 -193.53268892 -0.5422 -193.53433183 -0.5508 -193.53606102 -0.5587 -193.53896949 -0.5656 -193.54026446 -0.5721 -193.55082470 =========== =================== * Number of unique alpha determinants 349 * Number of unique beta determinants 349 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 2.422298 GB ] [ VIRT MEM : 15.038120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.051750 s ] [ CPU TIME: 2720.830024 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 2.422630 GB ] [ VIRT MEM : 15.038120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.074772 s ] [ CPU TIME: 2723.757596 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 2.422630 GB ] [ VIRT MEM : 15.038120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.075659 s ] [ CPU TIME: 2723.870270 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 2.422630 GB ] [ VIRT MEM : 15.038120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.076361 s ] [ CPU TIME: 2723.959792 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 2.422630 GB ] [ VIRT MEM : 15.038120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.138050 s ] [ CPU TIME: 2731.795091 s ] <<<<< .. .. >>>>> [ RES MEM : 2.422630 GB ] [ VIRT MEM : 15.038120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.138340 s ] [ CPU TIME: 2731.831594 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) 0.3768347203731537E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -192.9284862088 0.026025 0.190E-01 1 -192.9640934494 0.035531 0.100E-03 2 -192.9642300508 0.036370 0.173E-05 3 -192.9642322029 0.036429 0.346E-07 4 -192.9642322481 0.036438 0.503E-09 5 -192.9642322488 0.036439 0.785E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.424171 GB ] [ VIRT MEM : 15.039177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.156356 s ] [ CPU TIME: 2734.133658 s ] <<<<< .. .. >>>>> [ RES MEM : 2.424171 GB ] [ VIRT MEM : 15.039177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.156619 s ] [ CPU TIME: 2734.169226 s ] <<<<< .. * Energy of state 1 -192.9642322487828 * S^2 of state 1 0.3643876518747932E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.424385 GB ] [ VIRT MEM : 15.039177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.293644 s ] [ CPU TIME: 2751.182526 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 52 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.424385 GB ] [ VIRT MEM : 15.039177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.349497 s ] [ CPU TIME: 2758.329353 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.9642322487828 .. >>>>> [ RES MEM : 2.424580 GB ] [ VIRT MEM : 15.039177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.388867 s ] [ CPU TIME: 2763.368150 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 52 .. >>>>> [ RES MEM : 2.424580 GB ] [ VIRT MEM : 15.039177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.439156 s ] [ CPU TIME: 2769.802314 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) 0.3415827304124832E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.523923 0.247E-03 1.743507 0.127E-02 0.205209 0.777E-04 1.5222 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.205172293349881 ------- .. >>>>> [ RES MEM : 2.442722 GB ] [ VIRT MEM : 15.051815 GB ] <<<<< .. .. >>>>> [ WALL TIME: 42.509735 s ] [ CPU TIME: 3012.096289 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 52 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.442722 GB ] [ VIRT MEM : 15.051815 GB ] <<<<< .. .. >>>>> [ WALL TIME: 42.557192 s ] [ CPU TIME: 3018.164731 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2513333516786306 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.96423225 # PT2 -0.55971679 0.00009242 # rPT2 -0.46442886 0.00007668 # # E+PT2 -193.52394904 0.00009242 # E+rPT2 -193.42866111 0.00007668 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 3.643876518747932E-002 E = -192.964232248783 Variance = 1.74423719664379 +/- 3.844959747324440E-004 PT norm = 0.452959483121704 +/- 3.475808581850396E-005 PT2 = -0.559716791116900 +/- 9.241680914353732E-005 rPT2 = -0.464428857355423 +/- 7.668348306170961E-005 E+PT2 = -193.523949039900 +/- 9.241680914353732E-005 E+rPT2 = -193.428661106138 +/- 7.668348306170961E-005 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -762.655735320026 Vee = 219.956515422827 Vecp = 0.000000000000000E+000 T = 192.844971671373 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4936 -193.53237508 -0.5155 -193.53155999 -0.5310 -193.53232611 -0.5422 -193.53322402 -0.5508 -193.53431460 -0.5587 -193.53616444 -0.5656 -193.53722614 =========== =================== * Number of unique alpha determinants 589 * Number of unique beta determinants 589 .. >>>>> [ RES MEM : 2.443932 GB ] [ VIRT MEM : 15.051815 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.940217 s ] [ CPU TIME: 3134.460364 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) 0.6820999085903168E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -192.9642322488 0.036439 0.218E-01 1 -193.0082167079 0.042798 0.218E-03 2 -193.0084496430 0.043247 0.241E-05 3 -193.0084533038 0.043309 0.565E-07 4 -193.0084533849 0.043309 0.816E-09 5 -193.0084533862 0.043309 0.113E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.445431 GB ] [ VIRT MEM : 15.053040 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.971213 s ] [ CPU TIME: 3138.419350 s ] <<<<< .. .. >>>>> [ RES MEM : 2.445431 GB ] [ VIRT MEM : 15.053040 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.971478 s ] [ CPU TIME: 3138.455946 s ] <<<<< .. * Energy of state 1 -193.0084533861605 * S^2 of state 1 0.4330908493325520E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.445595 GB ] [ VIRT MEM : 15.053040 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45.385201 s ] [ CPU TIME: 3190.168675 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 68 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.445595 GB ] [ VIRT MEM : 15.053040 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45.428876 s ] [ CPU TIME: 3195.758509 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 * PT2 Energy denominator -193.0084533861605 .. >>>>> [ RES MEM : 2.445660 GB ] [ VIRT MEM : 15.053040 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45.470260 s ] [ CPU TIME: 3201.052518 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 68 .. >>>>> [ RES MEM : 2.445660 GB ] [ VIRT MEM : 15.053040 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45.518963 s ] [ CPU TIME: 3207.286098 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) 0.5871238261461258E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.510456 0.789E-03 1.644289 0.336E-02 0.173985 0.244E-03 2.4029 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.174298319408041 ------- .. >>>>> [ RES MEM : 2.501152 GB ] [ VIRT MEM : 15.096066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48.565619 s ] [ CPU TIME: 3575.922572 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 68 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.501152 GB ] [ VIRT MEM : 15.096066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48.614908 s ] [ CPU TIME: 3582.229732 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3185152376046112 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.00845339 # PT2 -0.50283371 0.00013386 # rPT2 -0.42819929 0.00011399 # # E+PT2 -193.51128710 0.00013386 # E+rPT2 -193.43665268 0.00011399 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 4.330908493325520E-002 E = -193.008453386161 Variance = 1.64616229654429 +/- 7.570566659423920E-004 PT norm = 0.417490502177044 +/- 4.671386247793465E-005 PT2 = -0.502833709248693 +/- 1.338638989894357E-004 rPT2 = -0.428199292239616 +/- 1.139947973841230E-004 E+PT2 = -193.511287095409 +/- 1.338638989894357E-004 E+rPT2 = -193.436652678400 +/- 1.139947973841230E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -762.696081309608 Vee = 219.913307499981 Vecp = 0.000000000000000E+000 T = 192.884304446423 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4644 -193.53110553 -0.4936 -193.53162065 -0.5155 -193.53144178 -0.5310 -193.53186629 -0.5422 -193.53243093 -0.5508 -193.53314855 -0.5587 -193.53435413 =========== =================== * Number of unique alpha determinants 1014 * Number of unique beta determinants 1014 .. >>>>> [ RES MEM : 2.502083 GB ] [ VIRT MEM : 15.096066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51.608758 s ] [ CPU TIME: 3707.984072 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) 0.1263761147856712E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.0084533862 0.043309 0.241E-01 1 -193.0611790241 0.048013 0.211E-03 2 -193.0614616834 0.048232 0.283E-05 3 -193.0614663866 0.048319 0.623E-07 4 -193.0614664901 0.048320 0.118E-08 5 -193.0614664920 0.048322 0.170E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.505760 GB ] [ VIRT MEM : 15.102203 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51.647763 s ] [ CPU TIME: 3712.974635 s ] <<<<< .. .. >>>>> [ RES MEM : 2.504208 GB ] [ VIRT MEM : 15.098518 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51.648305 s ] [ CPU TIME: 3713.045796 s ] <<<<< .. * Energy of state 1 -193.0614664920411 * S^2 of state 1 0.4832249308103995E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.504486 GB ] [ VIRT MEM : 15.098759 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.628055 s ] [ CPU TIME: 3796.877687 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 85 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.504486 GB ] [ VIRT MEM : 15.098759 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.700604 s ] [ CPU TIME: 3806.160892 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 * PT2 Energy denominator -193.0614664920411 .. >>>>> [ RES MEM : 2.502239 GB ] [ VIRT MEM : 15.097935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.745701 s ] [ CPU TIME: 3811.932282 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 85 .. >>>>> [ RES MEM : 2.502239 GB ] [ VIRT MEM : 15.097935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.792404 s ] [ CPU TIME: 3817.909636 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) 0.1078201547265053 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.501768 0.868E-04 1.531620 0.160E-02 0.142682 0.867E-04 4.1543 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.142680760334906 ------- .. >>>>> [ RES MEM : 2.614059 GB ] [ VIRT MEM : 15.211338 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57.615456 s ] [ CPU TIME: 4420.809200 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 85 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.614059 GB ] [ VIRT MEM : 15.211338 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57.662082 s ] [ CPU TIME: 4426.775799 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3967029667298540 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.06146649 # PT2 -0.43990909 0.00021582 # rPT2 -0.38497987 0.00018887 # # E+PT2 -193.50137558 0.00021582 # E+rPT2 -193.44644636 0.00018887 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 4.832249308103995E-002 E = -193.061466492041 Variance = 1.52818783524569 +/- 9.584127156702961E-004 PT norm = 0.377731068797506 +/- 7.604494670645190E-005 PT2 = -0.439909091984066 +/- 2.158186116861224E-004 rPT2 = -0.384979871241671 +/- 1.888704344885168E-004 E+PT2 = -193.501375584025 +/- 2.158186116861224E-004 E+rPT2 = -193.446446363283 +/- 1.888704344885168E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -762.656279827882 Vee = 219.807098109230 Vecp = 0.000000000000000E+000 T = 192.897699249567 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4282 -193.53368426 -0.4644 -193.53262468 -0.4936 -193.53243112 -0.5155 -193.53216390 -0.5310 -193.53229505 -0.5422 -193.53258020 -0.5508 -193.53300350 =========== =================== * Number of unique alpha determinants 1695 * Number of unique beta determinants 1695 .. >>>>> [ RES MEM : 2.614632 GB ] [ VIRT MEM : 15.209839 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58.335465 s ] [ CPU TIME: 4508.533001 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) 0.2338376641273499E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.0614664920 0.048322 0.252E-01 1 -193.1221925017 0.048599 0.943E-03 2 -193.1227118366 0.047139 0.192E-04 3 -193.1227362382 0.047197 0.304E-06 4 -193.1227367258 0.047179 0.608E-08 5 -193.1227367368 0.047175 0.144E-09 6 -193.1227367370 0.047176 0.297E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.622673 GB ] [ VIRT MEM : 15.219627 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58.424722 s ] [ CPU TIME: 4519.931444 s ] <<<<< .. .. >>>>> [ RES MEM : 2.620224 GB ] [ VIRT MEM : 15.214733 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58.425376 s ] [ CPU TIME: 4520.018051 s ] <<<<< .. * Energy of state 1 -193.1227367370415 * S^2 of state 1 0.4717562912624106E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.621433 GB ] [ VIRT MEM : 15.215210 GB ] <<<<< .. .. >>>>> [ WALL TIME: 59.312619 s ] [ CPU TIME: 4603.104108 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.621635 GB ] [ VIRT MEM : 15.215210 GB ] <<<<< .. .. >>>>> [ WALL TIME: 59.357682 s ] [ CPU TIME: 4608.870126 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * PT2 Energy denominator -193.1227367370415 .. >>>>> [ RES MEM : 2.615795 GB ] [ VIRT MEM : 15.210140 GB ] <<<<< .. .. >>>>> [ WALL TIME: 59.399794 s ] [ CPU TIME: 4614.259991 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.612099 GB ] [ VIRT MEM : 15.206406 GB ] <<<<< .. .. >>>>> [ WALL TIME: 59.443132 s ] [ CPU TIME: 4619.808246 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * Number of tasks 10732 * Number of fragmented tasks 492 * Number of threads for PT2 128 * Memory (Gb) 0.2061014503240585 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.496279 0.492E-03 1.390310 0.233E-02 0.112211 0.214E-03 4.4531 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.112269076674070 ------- .. >>>>> [ RES MEM : 2.841793 GB ] [ VIRT MEM : 15.441284 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64.637062 s ] [ CPU TIME: 5249.404007 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.841793 GB ] [ VIRT MEM : 15.441284 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64.679932 s ] [ CPU TIME: 5254.891880 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4834461492059787 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.12273674 # PT2 -0.37366577 0.00020237 # rPT2 -0.33594908 0.00018194 # # E+PT2 -193.49640251 0.00020237 # E+rPT2 -193.45868581 0.00018194 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 4.717562912624106E-002 E = -193.122736737042 Variance = 1.38999648809668 +/- 1.173795135717218E-003 PT norm = 0.335065779622554 +/- 8.479173928107364E-005 PT2 = -0.373665768490556 +/- 2.023670037422012E-004 rPT2 = -0.335949075926752 +/- 1.819406904193751E-004 E+PT2 = -193.496402505532 +/- 2.023670037422012E-004 E+rPT2 = -193.458685812968 +/- 1.819406904193751E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -762.642519648843 Vee = 219.715159797498 Vecp = 0.000000000000000E+000 T = 192.914607137261 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3850 -193.54254804 -0.4282 -193.53884004 -0.4644 -193.53676674 -0.4936 -193.53574122 -0.5155 -193.53504159 -0.5310 -193.53476979 -0.5422 -193.53471804 =========== =================== * Number of unique alpha determinants 2856 * Number of unique beta determinants 2856 .. >>>>> [ RES MEM : 2.844353 GB ] [ VIRT MEM : 15.437374 GB ] <<<<< .. .. >>>>> [ WALL TIME: 65.375857 s ] [ CPU TIME: 5343.464634 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) 0.4382104054093361E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.1227367370 0.047176 0.250E-01 1 -193.1899585155 0.042778 0.424E-03 2 -193.1903897888 0.042155 0.781E-05 3 -193.1904023973 0.042096 0.141E-06 4 -193.1904026471 0.042073 0.294E-08 5 -193.1904026526 0.042070 0.807E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.857620 GB ] [ VIRT MEM : 15.463760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 65.537435 s ] [ CPU TIME: 5364.138754 s ] <<<<< .. .. >>>>> [ RES MEM : 2.851223 GB ] [ VIRT MEM : 15.448120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 65.538655 s ] [ CPU TIME: 5364.297390 s ] <<<<< .. * Energy of state 1 -193.1904026526046 * S^2 of state 1 0.4207037208454435E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.850990 GB ] [ VIRT MEM : 15.445164 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66.237840 s ] [ CPU TIME: 5437.474166 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.850990 GB ] [ VIRT MEM : 15.445164 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66.294739 s ] [ CPU TIME: 5444.755715 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * PT2 Energy denominator -193.1904026526046 .. >>>>> [ RES MEM : 2.844208 GB ] [ VIRT MEM : 15.439384 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66.344322 s ] [ CPU TIME: 5451.100297 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.840477 GB ] [ VIRT MEM : 15.435650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66.389863 s ] [ CPU TIME: 5456.930749 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * Number of tasks 21884 * Number of fragmented tasks 702 * Number of threads for PT2 128 * Memory (Gb) 0.4025968298316002 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.495148 0.103E-02 1.231395 0.537E-02 0.083743 0.231E-03 5.8923 22 -193.495755 0.304E-03 1.228903 0.157E-02 0.084125 0.788E-04 6.9116 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 8.413525941144577E-002 ------- .. >>>>> [ RES MEM : 3.170258 GB ] [ VIRT MEM : 15.755993 GB ] <<<<< .. .. >>>>> [ WALL TIME: 74.801233 s ] [ CPU TIME: 6488.351011 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.170258 GB ] [ VIRT MEM : 15.755993 GB ] <<<<< .. .. >>>>> [ WALL TIME: 74.850752 s ] [ CPU TIME: 6494.691880 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5756036894483069 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.19040265 # PT2 -0.30541409 0.00028376 # rPT2 -0.28171216 0.00026174 # # E+PT2 -193.49581674 0.00028376 # E+rPT2 -193.47211481 0.00026174 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 4.207037208454435E-002 E = -193.190402652605 Variance = 1.22932286558143 +/- 1.465059748306106E-003 PT norm = 0.290060785718176 +/- 1.287598902213354E-004 PT2 = -0.305414086557423 +/- 2.837609363870304E-004 rPT2 = -0.281712160826893 +/- 2.617394222018739E-004 E+PT2 = -193.495816739162 +/- 2.837609363870304E-004 E+rPT2 = -193.472114813432 +/- 2.617394222018739E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -762.625525591716 Vee = 219.596567413392 Vecp = 0.000000000000000E+000 T = 192.948539548677 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3359 -193.54186643 -0.3850 -193.54214955 -0.4282 -193.54042160 -0.4644 -193.53891792 -0.4936 -193.53794290 -0.5155 -193.53722518 -0.5310 -193.53683716 =========== =================== * Number of unique alpha determinants 5006 * Number of unique beta determinants 5006 .. >>>>> [ RES MEM : 3.173286 GB ] [ VIRT MEM : 15.755993 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.257709 s ] [ CPU TIME: 6546.610039 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) 0.8379277214407921E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.1904026526 0.042070 0.228E-01 1 -193.2596636201 0.033682 0.538E-03 2 -193.2601782027 0.032785 0.844E-05 3 -193.2601939545 0.032624 0.188E-06 4 -193.2601943279 0.032596 0.587E-08 5 -193.2601943394 0.032593 0.181E-09 6 -193.2601943397 0.032592 0.513E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.199726 GB ] [ VIRT MEM : 15.809715 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.671345 s ] [ CPU TIME: 6599.550749 s ] <<<<< .. .. >>>>> [ RES MEM : 3.185135 GB ] [ VIRT MEM : 15.777481 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.673526 s ] [ CPU TIME: 6599.833625 s ] <<<<< .. * Energy of state 1 -193.2601943397122 * S^2 of state 1 0.3259244738138721E-01 * Saved determinants 40960 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.166653 GB ] [ VIRT MEM : 15.757900 GB ] <<<<< .. .. >>>>> [ WALL TIME: 76.496056 s ] [ CPU TIME: 6695.405439 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.166653 GB ] [ VIRT MEM : 15.757900 GB ] <<<<< .. .. >>>>> [ WALL TIME: 76.543894 s ] [ CPU TIME: 6701.528289 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * PT2 Energy denominator -193.2601943397122 .. >>>>> [ RES MEM : 3.170658 GB ] [ VIRT MEM : 15.761635 GB ] <<<<< .. .. >>>>> [ WALL TIME: 76.587857 s ] [ CPU TIME: 6707.154703 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.167130 GB ] [ VIRT MEM : 15.757900 GB ] <<<<< .. .. >>>>> [ WALL TIME: 76.632989 s ] [ CPU TIME: 6712.931296 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * Number of tasks 56813 * Number of fragmented tasks 12988 * Number of threads for PT2 128 * Memory (Gb) 0.7955875888466835 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.497950 0.174E-02 1.046684 0.107E-01 0.059543 0.455E-03 6.8450 18 -193.498936 0.581E-03 1.045747 0.276E-02 0.059992 0.157E-03 8.0612 20 -193.498769 0.534E-03 1.044896 0.255E-02 0.059966 0.143E-03 9.2615 25 -193.498491 0.433E-03 1.043850 0.212E-02 0.059888 0.116E-03 10.4511 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 5.986709631075616E-002 ------- .. >>>>> [ RES MEM : 3.770657 GB ] [ VIRT MEM : 16.349659 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88.146583 s ] [ CPU TIME: 8131.663295 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.770657 GB ] [ VIRT MEM : 16.349659 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88.209967 s ] [ CPU TIME: 8139.777426 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6678614431817484 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.26019434 # PT2 -0.23817832 0.00043312 # rPT2 -0.22472470 0.00040865 # # E+PT2 -193.49837265 0.00043312 # E+rPT2 -193.48491904 0.00040865 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 3.259244738138721E-002 E = -193.260194339712 Variance = 1.04314146548635 +/- 2.156144887829058E-003 PT norm = 0.244677535361864 +/- 2.313318616050844E-004 PT2 = -0.238178315014423 +/- 4.331156292488487E-004 rPT2 = -0.224724699769893 +/- 4.086508872258244E-004 E+PT2 = -193.498372654727 +/- 4.331156292488487E-004 E+rPT2 = -193.484919039482 +/- 4.086508872258244E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -762.653889392096 Vee = 219.505685752157 Vecp = 0.000000000000000E+000 T = 192.997993323183 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2817 -193.53541130 -0.3359 -193.53810805 -0.3850 -193.53938515 -0.4282 -193.53905844 -0.4644 -193.53840554 -0.4936 -193.53786972 -0.5155 -193.53741681 =========== =================== * Number of unique alpha determinants 9482 * Number of unique beta determinants 9482 .. >>>>> [ RES MEM : 3.776909 GB ] [ VIRT MEM : 16.349659 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88.931789 s ] [ CPU TIME: 8231.837235 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) 0.1646600477397442 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.2601943397 0.032592 0.189E-01 1 -193.3249344985 0.021169 0.420E-03 2 -193.3254142463 0.020552 0.749E-05 3 -193.3254293643 0.020435 0.193E-06 4 -193.3254297701 0.020414 0.649E-08 5 -193.3254297837 0.020411 0.220E-09 6 -193.3254297841 0.020411 0.756E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.845825 GB ] [ VIRT MEM : 16.457092 GB ] <<<<< .. .. >>>>> [ WALL TIME: 90.448958 s ] [ CPU TIME: 8425.826284 s ] <<<<< .. .. >>>>> [ RES MEM : 3.816570 GB ] [ VIRT MEM : 16.392632 GB ] <<<<< .. .. >>>>> [ WALL TIME: 90.453071 s ] [ CPU TIME: 8426.355590 s ] <<<<< .. * Energy of state 1 -193.3254297841038 * S^2 of state 1 0.2041101757722676E-01 * Saved determinants 81920 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.777828 GB ] [ VIRT MEM : 16.349659 GB ] <<<<< .. .. >>>>> [ WALL TIME: 91.579915 s ] [ CPU TIME: 8534.495564 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.777828 GB ] [ VIRT MEM : 16.349659 GB ] <<<<< .. .. >>>>> [ WALL TIME: 91.635708 s ] [ CPU TIME: 8541.635772 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * PT2 Energy denominator -193.3254297841038 .. >>>>> [ RES MEM : 3.789307 GB ] [ VIRT MEM : 16.359447 GB ] <<<<< .. .. >>>>> [ WALL TIME: 91.690367 s ] [ CPU TIME: 8548.630734 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.789307 GB ] [ VIRT MEM : 16.359447 GB ] <<<<< .. .. >>>>> [ WALL TIME: 91.735292 s ] [ CPU TIME: 8554.378650 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * Number of tasks 130516 * Number of fragmented tasks 20605 * Number of threads for PT2 128 * Memory (Gb) 1.581569106876850 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.502928 0.378E-02 0.844398 0.216E-01 0.040731 0.742E-03 7.7949 5 -193.503588 0.186E-02 0.849091 0.112E-01 0.040843 0.340E-03 9.0294 6 -193.503503 0.150E-02 0.850495 0.914E-02 0.040768 0.285E-03 10.5095 7 -193.503492 0.127E-02 0.850159 0.779E-02 0.040796 0.239E-03 11.9659 8 -193.503881 0.117E-02 0.851167 0.678E-02 0.040922 0.244E-03 13.4172 9 -193.503969 0.101E-02 0.852958 0.620E-02 0.040882 0.203E-03 14.8136 11 -193.504211 0.842E-03 0.854198 0.506E-02 0.040934 0.183E-03 16.7675 12 -193.504662 0.828E-03 0.857237 0.532E-02 0.041003 0.164E-03 18.1928 13 -193.504558 0.767E-03 0.857005 0.489E-02 0.040969 0.155E-03 19.5319 14 -193.504783 0.745E-03 0.858383 0.473E-02 0.041004 0.147E-03 21.1177 15 -193.504844 0.696E-03 0.859631 0.458E-02 0.040990 0.138E-03 22.1534 18 -193.504951 0.688E-03 0.861476 0.456E-02 0.040954 0.139E-03 24.6106 19 -193.505020 0.654E-03 0.861973 0.434E-02 0.040961 0.131E-03 25.7259 20 -193.504783 0.664E-03 0.860725 0.431E-02 0.040916 0.132E-03 27.1941 22 -193.504648 0.621E-03 0.859646 0.405E-02 0.040897 0.122E-03 29.0537 24 -193.504435 0.592E-03 0.857486 0.407E-02 0.040891 0.112E-03 31.2260 26 -193.504115 0.590E-03 0.854802 0.403E-02 0.040866 0.111E-03 32.6956 27 -193.504213 0.576E-03 0.854893 0.388E-02 0.040902 0.112E-03 34.1149 28 -193.504181 0.556E-03 0.854691 0.375E-02 0.040897 0.108E-03 35.9574 30 -193.504251 0.530E-03 0.854819 0.350E-02 0.040923 0.107E-03 38.2640 32 -193.504172 0.499E-03 0.854401 0.329E-02 0.040910 0.101E-03 40.8436 34 -193.504144 0.471E-03 0.854403 0.312E-02 0.040896 0.951E-04 43.1642 36 -193.504172 0.433E-03 0.854405 0.287E-02 0.040907 0.863E-04 45.0128 37 -193.504247 0.428E-03 0.854777 0.282E-02 0.040925 0.857E-04 46.0162 39 -193.504339 0.420E-03 0.855539 0.275E-02 0.040935 0.841E-04 47.3767 41 -193.504303 0.401E-03 0.855097 0.267E-02 0.040935 0.800E-04 49.5240 42 -193.504321 0.392E-03 0.855313 0.262E-02 0.040931 0.782E-04 50.9413 43 -193.504334 0.375E-03 0.855718 0.250E-02 0.040915 0.743E-04 52.5104 45 -193.504444 0.366E-03 0.856388 0.244E-02 0.040933 0.721E-04 53.7147 47 -193.504482 0.321E-03 0.856706 0.226E-02 0.040939 0.589E-04 55.5265 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 4.094456409733820E-002 ------- .. >>>>> [ RES MEM : 4.964809 GB ] [ VIRT MEM : 17.532722 GB ] <<<<< .. .. >>>>> [ WALL TIME: 148.914335 s ] [ CPU TIME: 15797.759914 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.964809 GB ] [ VIRT MEM : 17.532722 GB ] <<<<< .. .. >>>>> [ WALL TIME: 148.984731 s ] [ CPU TIME: 15806.769583 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7503709701886189 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.32542978 # PT2 -0.17907279 0.00031516 # rPT2 -0.17202913 0.00030277 # # E+PT2 -193.50450257 0.00031516 # E+rPT2 -193.49745892 0.00030277 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 2.041101757722676E-002 E = -193.325429784104 Variance = 0.856755332880216 +/- 2.208206161730032E-003 PT norm = 0.202347631805609 +/- 1.431404229439584E-004 PT2 = -0.179072790631477 +/- 3.151629186363774E-004 rPT2 = -0.172029132777845 +/- 3.027662850707837E-004 E+PT2 = -193.504502574735 +/- 3.151629186363774E-004 E+rPT2 = -193.497458916882 +/- 3.027662850707837E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -762.725079253223 Vee = 219.452286136474 Vecp = 0.000000000000000E+000 T = 193.057347355602 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2247 -193.53839641 -0.2817 -193.53706835 -0.3359 -193.53796059 -0.3850 -193.53872973 -0.4282 -193.53864740 -0.4644 -193.53828777 -0.4936 -193.53794752 =========== =================== * Number of unique alpha determinants 20174 * Number of unique beta determinants 20174 .. >>>>> [ RES MEM : 4.940296 GB ] [ VIRT MEM : 17.496117 GB ] <<<<< .. .. >>>>> [ WALL TIME: 150.702452 s ] [ CPU TIME: 16017.921506 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) 0.3355277441442013 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.3254297841 0.020411 0.130E-01 1 -193.3745717286 0.008572 0.304E-03 2 -193.3749415640 0.008211 0.657E-05 3 -193.3749543857 0.008155 0.194E-06 4 -193.3749548260 0.008146 0.681E-08 5 -193.3749548409 0.008144 0.273E-09 6 -193.3749548415 0.008144 0.113E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.035305 GB ] [ VIRT MEM : 17.678204 GB ] <<<<< .. .. >>>>> [ WALL TIME: 156.378703 s ] [ CPU TIME: 16723.596999 s ] <<<<< .. .. >>>>> [ RES MEM : 4.898617 GB ] [ VIRT MEM : 17.463348 GB ] <<<<< .. .. >>>>> [ WALL TIME: 156.393036 s ] [ CPU TIME: 16725.444430 s ] <<<<< .. * Energy of state 1 -193.3749548414950 * S^2 of state 1 0.8144273950659352E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.893360 GB ] [ VIRT MEM : 17.463348 GB ] <<<<< .. .. >>>>> [ WALL TIME: 158.173568 s ] [ CPU TIME: 16821.581542 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.893360 GB ] [ VIRT MEM : 17.463348 GB ] <<<<< .. .. >>>>> [ WALL TIME: 158.262921 s ] [ CPU TIME: 16833.017393 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * PT2 Energy denominator -193.3749548414950 .. >>>>> [ RES MEM : 4.914654 GB ] [ VIRT MEM : 17.484840 GB ] <<<<< .. .. >>>>> [ WALL TIME: 158.334743 s ] [ CPU TIME: 16842.209613 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.914654 GB ] [ VIRT MEM : 17.484840 GB ] <<<<< .. .. >>>>> [ WALL TIME: 158.380860 s ] [ CPU TIME: 16848.111658 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * Number of tasks 270631 * Number of fragmented tasks 29149 * Number of threads for PT2 128 * Memory (Gb) 3.153532142937183 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.510883 0.774E-03 0.708656 0.470E-02 0.028306 0.407E-03 8.0444 13 -193.509498 0.571E-03 0.700911 0.351E-02 0.028054 0.142E-03 10.0414 14 -193.509763 0.593E-03 0.702373 0.357E-02 0.028098 0.139E-03 11.2968 17 -193.510366 0.581E-03 0.704849 0.337E-02 0.028248 0.131E-03 12.9971 22 -193.510041 0.512E-03 0.704791 0.331E-02 0.028140 0.111E-03 14.0221 25 -193.509800 0.501E-03 0.702889 0.325E-02 0.028111 0.101E-03 16.1797 29 -193.510172 0.480E-03 0.705163 0.306E-02 0.028176 0.984E-04 17.4826 31 -193.510145 0.449E-03 0.704527 0.291E-02 0.028188 0.930E-04 18.8758 34 -193.510090 0.418E-03 0.703878 0.270E-02 0.028184 0.868E-04 20.4642 35 -193.510166 0.413E-03 0.704366 0.267E-02 0.028193 0.847E-04 22.6925 42 -193.510320 0.366E-03 0.704928 0.229E-02 0.028240 0.776E-04 23.9743 44 -193.510287 0.352E-03 0.704607 0.223E-02 0.028238 0.741E-04 25.0145 45 -193.510185 0.359E-03 0.704183 0.223E-02 0.028214 0.765E-04 26.7241 50 -193.510019 0.327E-03 0.702993 0.204E-02 0.028191 0.699E-04 27.9139 54 -193.509965 0.306E-03 0.703017 0.191E-02 0.028170 0.657E-04 29.5572 60 -193.509962 0.280E-03 0.703173 0.171E-02 0.028162 0.604E-04 31.3664 67 -193.510054 0.262E-03 0.703486 0.158E-02 0.028188 0.572E-04 32.4422 69 -193.509942 0.238E-03 0.702870 0.150E-02 0.028169 0.517E-04 33.5381 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.817227622904072E-002 ------- .. >>>>> [ RES MEM : 6.035744 GB ] [ VIRT MEM : 18.699268 GB ] <<<<< .. .. >>>>> [ WALL TIME: 193.683769 s ] [ CPU TIME: 21233.192808 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 6.035744 GB ] [ VIRT MEM : 18.699268 GB ] <<<<< .. .. >>>>> [ WALL TIME: 193.754596 s ] [ CPU TIME: 21242.258176 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8118604888168121 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.37495484 # PT2 -0.13501062 0.00023594 # rPT2 -0.13131128 0.00022947 # # E+PT2 -193.50996546 0.00023594 # E+rPT2 -193.50626612 0.00022947 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 8.144273950659352E-003 E = -193.374954841495 Variance = 0.703007695095987 +/- 1.488990005506780E-003 PT norm = 0.167845989612623 +/- 1.520753351631246E-004 PT2 = -0.135010620806485 +/- 2.359366238175047E-004 rPT2 = -0.131311283067906 +/- 2.294718786649586E-004 E+PT2 = -193.509965462301 +/- 2.359366238175047E-004 E+rPT2 = -193.506266124563 +/- 2.294718786649586E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -762.805107520133 Vee = 219.431036277344 Vecp = 0.000000000000000E+000 T = 193.109100424251 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1720 -193.53466855 -0.2247 -193.53651938 -0.2817 -193.53641800 -0.3359 -193.53713635 -0.3850 -193.53779395 -0.4282 -193.53787533 -0.4644 -193.53771457 =========== =================== * Number of unique alpha determinants 44862 * Number of unique beta determinants 44863 .. >>>>> [ RES MEM : 4.503532 GB ] [ VIRT MEM : 17.066795 GB ] <<<<< .. .. >>>>> [ WALL TIME: 196.222999 s ] [ CPU TIME: 21543.180165 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) 0.6946108639240265 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.3749548415 0.008144 0.606E-02 1 -193.3989572760 0.002208 0.112E-03 2 -193.3991718415 0.002162 0.552E-05 3 -193.3991839398 0.002176 0.394E-06 4 -193.3991847475 0.002177 0.180E-07 5 -193.3991847883 0.002178 0.706E-09 6 -193.3991847899 0.002177 0.244E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.637516 GB ] [ VIRT MEM : 17.354317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205.432717 s ] [ CPU TIME: 22668.443277 s ] <<<<< .. .. >>>>> [ RES MEM : 4.364044 GB ] [ VIRT MEM : 16.924618 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205.462062 s ] [ CPU TIME: 22672.199080 s ] <<<<< .. * Energy of state 1 -193.3991847898905 * S^2 of state 1 0.2177473228016249E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.350811 GB ] [ VIRT MEM : 16.920708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 207.775175 s ] [ CPU TIME: 22798.939145 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.356255 GB ] [ VIRT MEM : 16.920708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 207.886997 s ] [ CPU TIME: 22813.253923 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * PT2 Energy denominator -193.3991847898905 .. >>>>> [ RES MEM : 4.414631 GB ] [ VIRT MEM : 16.972271 GB ] <<<<< .. .. >>>>> [ WALL TIME: 208.008292 s ] [ CPU TIME: 22828.776884 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.414631 GB ] [ VIRT MEM : 16.972271 GB ] <<<<< .. .. >>>>> [ WALL TIME: 208.049823 s ] [ CPU TIME: 22834.094240 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * Number of tasks 510684 * Number of fragmented tasks 34509 * Number of threads for PT2 128 * Memory (Gb) 6.297458215057850 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.516644 0.333E-03 0.647380 0.121E-01 0.022981 0.429E-03 9.3252 6 -193.514824 0.104E-02 0.635275 0.855E-02 0.022687 0.247E-03 11.3571 7 -193.514335 0.101E-02 0.632485 0.773E-02 0.022583 0.234E-03 14.0284 8 -193.514400 0.838E-03 0.634256 0.697E-02 0.022547 0.193E-03 15.7899 10 -193.515169 0.837E-03 0.638267 0.625E-02 0.022720 0.184E-03 16.8794 11 -193.514937 0.792E-03 0.636078 0.607E-02 0.022704 0.167E-03 18.3680 12 -193.514571 0.812E-03 0.634674 0.571E-02 0.022611 0.179E-03 19.6392 13 -193.514732 0.764E-03 0.634423 0.525E-02 0.022684 0.180E-03 21.1622 14 -193.514663 0.709E-03 0.632783 0.513E-02 0.022714 0.170E-03 22.7533 15 -193.514889 0.668E-03 0.633469 0.475E-02 0.022774 0.158E-03 23.7730 17 -193.515147 0.663E-03 0.635234 0.469E-02 0.022820 0.147E-03 25.0788 18 -193.514862 0.688E-03 0.632841 0.504E-02 0.022788 0.142E-03 28.0186 20 -193.514429 0.687E-03 0.630502 0.481E-02 0.022696 0.142E-03 29.2682 22 -193.514331 0.632E-03 0.629966 0.445E-02 0.022676 0.130E-03 31.1895 24 -193.514286 0.617E-03 0.629804 0.434E-02 0.022668 0.120E-03 33.0803 25 -193.514372 0.598E-03 0.630540 0.423E-02 0.022677 0.116E-03 35.9429 28 -193.514335 0.541E-03 0.629828 0.384E-02 0.022691 0.105E-03 37.2924 29 -193.514315 0.522E-03 0.629525 0.372E-02 0.022693 0.102E-03 38.8078 31 -193.514379 0.493E-03 0.629841 0.349E-02 0.022713 0.968E-04 40.9084 32 -193.514323 0.481E-03 0.629412 0.341E-02 0.022705 0.940E-04 42.1011 33 -193.514252 0.471E-03 0.628876 0.334E-02 0.022696 0.915E-04 43.3130 34 -193.514040 0.442E-03 0.627963 0.320E-02 0.022644 0.825E-04 44.3723 35 -193.514032 0.429E-03 0.627600 0.313E-02 0.022654 0.807E-04 45.9740 37 -193.514032 0.415E-03 0.627884 0.300E-02 0.022643 0.792E-04 47.3017 39 -193.514134 0.401E-03 0.628861 0.294E-02 0.022647 0.752E-04 48.8332 41 -193.514100 0.389E-03 0.628952 0.281E-02 0.022630 0.751E-04 50.9205 42 -193.514055 0.382E-03 0.628831 0.275E-02 0.022619 0.743E-04 52.3125 43 -193.514040 0.373E-03 0.628792 0.268E-02 0.022614 0.727E-04 53.5399 45 -193.514058 0.344E-03 0.628806 0.256E-02 0.022619 0.677E-04 55.1004 47 -193.514088 0.332E-03 0.628830 0.245E-02 0.022627 0.660E-04 56.5930 48 -193.514111 0.326E-03 0.629100 0.241E-02 0.022632 0.648E-04 57.9445 50 -193.514091 0.315E-03 0.628760 0.239E-02 0.022636 0.623E-04 59.1879 51 -193.514073 0.310E-03 0.628539 0.235E-02 0.022636 0.611E-04 60.3541 53 -193.513950 0.307E-03 0.628157 0.234E-02 0.022591 0.565E-04 61.5897 55 -193.513941 0.305E-03 0.628035 0.232E-02 0.022590 0.554E-04 63.2202 58 -193.514045 0.296E-03 0.628726 0.226E-02 0.022606 0.534E-04 65.9254 63 -193.514209 0.293E-03 0.629463 0.222E-02 0.022644 0.513E-04 67.7154 67 -193.514110 0.280E-03 0.628904 0.212E-02 0.022625 0.500E-04 69.1447 69 -193.514108 0.272E-03 0.628959 0.207E-02 0.022622 0.486E-04 71.0862 71 -193.514030 0.274E-03 0.628350 0.207E-02 0.022613 0.486E-04 72.4461 74 -193.514029 0.265E-03 0.628171 0.200E-02 0.022617 0.469E-04 73.6511 76 -193.514026 0.257E-03 0.627923 0.193E-02 0.022625 0.451E-04 74.6847 77 -193.513995 0.255E-03 0.627767 0.191E-02 0.022617 0.452E-04 75.7979 78 -193.513989 0.252E-03 0.627683 0.189E-02 0.022618 0.446E-04 77.3698 80 -193.513958 0.250E-03 0.627411 0.187E-02 0.022615 0.437E-04 78.5539 84 -193.514036 0.247E-03 0.628138 0.187E-02 0.022619 0.427E-04 80.3090 86 -193.514070 0.243E-03 0.628337 0.183E-02 0.022623 0.418E-04 81.6418 87 -193.514069 0.240E-03 0.628209 0.182E-02 0.022627 0.415E-04 83.1939 91 -193.514066 0.235E-03 0.628328 0.177E-02 0.022625 0.395E-04 86.1415 93 -193.514082 0.232E-03 0.628515 0.174E-02 0.022624 0.390E-04 88.2123 100 -193.514121 0.211E-03 0.628312 0.159E-02 0.022643 0.365E-04 90.9406 104 -193.514099 0.210E-03 0.628210 0.157E-02 0.022639 0.361E-04 92.3679 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.264103657298031E-002 ------- .. >>>>> [ RES MEM : 4.544891 GB ] [ VIRT MEM : 17.275620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 303.313668 s ] [ CPU TIME: 34788.774333 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.544891 GB ] [ VIRT MEM : 17.275620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 303.385390 s ] [ CPU TIME: 34797.953746 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8402054701604874 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.39918479 # PT2 -0.11491795 0.00020640 # rPT2 -0.11237370 0.00020183 # # E+PT2 -193.51410274 0.00020640 # E+rPT2 -193.51155849 0.00020183 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 2.177473228016249E-003 E = -193.399184789890 Variance = 0.628177910809404 +/- 1.541060254587295E-003 PT norm = 0.150469387494534 +/- 1.179214247075861E-004 PT2 = -0.114917954783842 +/- 2.063994019782926E-004 rPT2 = -0.112373697782507 +/- 2.018297668456248E-004 E+PT2 = -193.514102744674 +/- 2.063994019782926E-004 E+rPT2 = -193.511558487673 +/- 2.018297668456248E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -762.832377860841 Vee = 219.410490997399 Vecp = 0.000000000000000E+000 T = 193.132686096508 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1313 -193.54296283 -0.1720 -193.53740390 -0.2247 -193.53750440 -0.2817 -193.53713111 -0.3359 -193.53750980 -0.3850 -193.53794486 -0.4282 -193.53798821 =========== =================== * Number of unique alpha determinants 76752 * Number of unique beta determinants 76744 .. >>>>> [ RES MEM : 4.473442 GB ] [ VIRT MEM : 16.938530 GB ] <<<<< .. .. >>>>> [ WALL TIME: 307.715376 s ] [ CPU TIME: 35263.831654 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) 1.320978496223688 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.3991847899 0.002177 0.227E-02 1 -193.4079415520 0.002651 0.194E-03 2 -193.4082920656 0.002955 0.197E-04 3 -193.4083405408 0.003076 0.160E-05 4 -193.4083438830 0.003052 0.102E-06 5 -193.4083441079 0.003042 0.576E-08 6 -193.4083441199 0.003041 0.314E-09 7 -193.4083441206 0.003040 0.161E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.066124 GB ] [ VIRT MEM : 17.797577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 324.574189 s ] [ CPU TIME: 37326.308491 s ] <<<<< .. .. >>>>> [ RES MEM : 4.489933 GB ] [ VIRT MEM : 16.938190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 324.620864 s ] [ CPU TIME: 37332.284583 s ] <<<<< .. * Energy of state 1 -193.4083441205876 * S^2 of state 1 0.3040426247321368E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.490959 GB ] [ VIRT MEM : 16.938190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 332.125514 s ] [ CPU TIME: 37552.085496 s ] <<<<< .. * Number of generators 655360 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.484829 GB ] [ VIRT MEM : 16.916702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 332.444662 s ] [ CPU TIME: 37583.445551 s ] <<<<< .. * Number of selectors 655360 * pt2_n_tasks_max 66 * PT2 Energy denominator -193.4083441205876 .. >>>>> [ RES MEM : 4.593895 GB ] [ VIRT MEM : 17.020248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 332.653341 s ] [ CPU TIME: 37610.154509 s ] <<<<< .. * Number of generators 655360 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.593895 GB ] [ VIRT MEM : 17.020248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 332.701581 s ] [ CPU TIME: 37616.330682 s ] <<<<< .. * Number of selectors 655360 * pt2_n_tasks_max 66 * Number of tasks 1005048 * Number of fragmented tasks 36748 * Number of threads for PT2 128 * Memory (Gb) 12.58537667691708 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.516418 0.163E-02 0.605765 0.490E-02 0.020639 0.441E-03 18.7323 4 -193.516104 0.115E-02 0.601744 0.587E-02 0.020666 0.296E-03 23.3922 5 -193.517043 0.133E-02 0.607308 0.742E-02 0.020819 0.277E-03 28.2112 6 -193.516878 0.108E-02 0.605147 0.640E-02 0.020824 0.223E-03 32.9468 7 -193.517205 0.968E-03 0.606747 0.558E-02 0.020902 0.204E-03 37.9127 8 -193.516748 0.958E-03 0.605224 0.505E-02 0.020773 0.221E-03 43.4268 9 -193.516846 0.818E-03 0.605593 0.444E-02 0.020792 0.182E-03 48.8609 10 -193.517036 0.755E-03 0.605873 0.397E-02 0.020856 0.175E-03 50.2481 11 -193.516747 0.742E-03 0.603619 0.426E-02 0.020812 0.164E-03 52.2104 12 -193.516785 0.677E-03 0.604257 0.393E-02 0.020812 0.150E-03 56.4241 13 -193.516543 0.654E-03 0.603728 0.369E-02 0.020735 0.148E-03 60.6454 14 -193.516675 0.619E-03 0.604436 0.348E-02 0.020771 0.142E-03 64.8834 15 -193.516462 0.615E-03 0.603349 0.342E-02 0.020726 0.140E-03 69.6425 17 -193.516582 0.569E-03 0.603956 0.323E-02 0.020758 0.128E-03 71.9962 18 -193.516833 0.593E-03 0.606656 0.410E-02 0.020767 0.121E-03 76.6838 19 -193.516955 0.574E-03 0.607872 0.406E-02 0.020765 0.114E-03 80.5877 20 -193.516626 0.605E-03 0.605933 0.407E-02 0.020711 0.121E-03 84.9887 21 -193.516737 0.586E-03 0.607182 0.407E-02 0.020712 0.115E-03 86.8961 22 -193.516715 0.559E-03 0.607430 0.389E-02 0.020696 0.111E-03 90.7922 23 -193.516570 0.553E-03 0.606687 0.379E-02 0.020664 0.110E-03 93.6121 24 -193.516672 0.539E-03 0.607219 0.367E-02 0.020683 0.107E-03 96.7073 25 -193.516664 0.517E-03 0.608007 0.360E-02 0.020655 0.107E-03 99.3826 26 -193.516577 0.504E-03 0.607287 0.354E-02 0.020647 0.103E-03 101.1475 27 -193.516735 0.511E-03 0.608246 0.354E-02 0.020674 0.103E-03 104.8672 28 -193.516773 0.494E-03 0.608128 0.341E-02 0.020691 0.100E-03 111.9499 29 -193.516823 0.479E-03 0.608501 0.331E-02 0.020699 0.972E-04 113.3136 30 -193.516861 0.484E-03 0.608411 0.329E-02 0.020720 0.981E-04 117.5155 31 -193.516823 0.469E-03 0.608309 0.318E-02 0.020708 0.956E-04 119.9439 32 -193.516824 0.454E-03 0.607895 0.311E-02 0.020721 0.935E-04 124.5765 33 -193.516861 0.442E-03 0.607891 0.301E-02 0.020735 0.916E-04 126.0675 34 -193.516734 0.447E-03 0.606955 0.307E-02 0.020717 0.906E-04 131.1553 35 -193.516701 0.435E-03 0.606458 0.302E-02 0.020726 0.884E-04 133.9244 36 -193.516702 0.423E-03 0.606423 0.293E-02 0.020729 0.859E-04 137.0761 37 -193.516664 0.413E-03 0.606382 0.285E-02 0.020716 0.845E-04 138.8891 38 -193.516693 0.403E-03 0.606776 0.281E-02 0.020718 0.822E-04 141.1538 39 -193.516525 0.393E-03 0.605684 0.269E-02 0.020691 0.849E-04 143.2585 40 -193.516470 0.387E-03 0.605474 0.263E-02 0.020678 0.838E-04 146.3833 41 -193.516525 0.381E-03 0.605738 0.258E-02 0.020691 0.827E-04 150.1603 42 -193.516526 0.372E-03 0.605484 0.253E-02 0.020698 0.810E-04 153.6382 43 -193.516658 0.387E-03 0.606381 0.263E-02 0.020717 0.812E-04 159.1322 45 -193.516706 0.371E-03 0.606704 0.253E-02 0.020724 0.777E-04 162.1567 47 -193.516685 0.356E-03 0.606811 0.243E-02 0.020711 0.751E-04 167.0782 48 -193.516755 0.361E-03 0.607105 0.244E-02 0.020727 0.764E-04 169.3124 49 -193.516766 0.353E-03 0.607276 0.239E-02 0.020725 0.748E-04 171.6820 50 -193.516753 0.346E-03 0.606950 0.237E-02 0.020732 0.737E-04 175.5633 51 -193.516650 0.355E-03 0.606357 0.239E-02 0.020716 0.741E-04 179.4689 52 -193.516618 0.349E-03 0.606339 0.235E-02 0.020705 0.735E-04 180.9991 53 -193.516740 0.364E-03 0.606994 0.239E-02 0.020729 0.759E-04 182.3609 54 -193.516725 0.357E-03 0.606973 0.235E-02 0.020723 0.747E-04 186.6702 55 -193.516796 0.358E-03 0.607682 0.241E-02 0.020727 0.734E-04 188.2583 58 -193.516813 0.344E-03 0.607956 0.231E-02 0.020725 0.708E-04 193.9508 60 -193.516826 0.336E-03 0.608083 0.229E-02 0.020725 0.672E-04 197.0608 62 -193.516951 0.339E-03 0.609426 0.241E-02 0.020734 0.661E-04 199.7550 63 -193.516920 0.334E-03 0.609182 0.238E-02 0.020730 0.652E-04 204.2008 67 -193.516863 0.322E-03 0.609095 0.229E-02 0.020712 0.625E-04 207.1475 68 -193.516901 0.319E-03 0.609332 0.227E-02 0.020718 0.619E-04 209.4694 69 -193.516958 0.320E-03 0.609529 0.224E-02 0.020733 0.629E-04 212.2899 71 -193.516958 0.320E-03 0.609382 0.222E-02 0.020737 0.627E-04 216.6517 72 -193.516954 0.316E-03 0.609406 0.219E-02 0.020734 0.619E-04 217.9455 74 -193.516873 0.302E-03 0.608864 0.212E-02 0.020720 0.589E-04 222.4870 75 -193.516884 0.298E-03 0.608738 0.210E-02 0.020728 0.586E-04 223.5513 76 -193.516854 0.296E-03 0.608519 0.208E-02 0.020723 0.581E-04 225.5068 77 -193.516810 0.295E-03 0.608142 0.209E-02 0.020719 0.575E-04 228.4707 78 -193.516716 0.306E-03 0.607459 0.217E-02 0.020706 0.581E-04 232.1617 80 -193.516769 0.307E-03 0.607755 0.214E-02 0.020715 0.591E-04 236.9689 82 -193.516720 0.302E-03 0.607428 0.210E-02 0.020706 0.584E-04 240.2804 83 -193.516725 0.299E-03 0.607506 0.207E-02 0.020705 0.577E-04 241.7078 84 -193.516710 0.296E-03 0.607387 0.205E-02 0.020703 0.571E-04 243.2068 85 -193.516673 0.300E-03 0.607268 0.204E-02 0.020694 0.571E-04 245.6118 86 -193.516705 0.298E-03 0.607369 0.202E-02 0.020701 0.569E-04 248.7810 87 -193.516707 0.295E-03 0.607328 0.200E-02 0.020703 0.563E-04 252.4554 90 -193.516720 0.293E-03 0.607475 0.198E-02 0.020702 0.558E-04 253.7159 91 -193.516659 0.296E-03 0.607173 0.198E-02 0.020689 0.566E-04 258.9298 92 -193.516650 0.293E-03 0.607058 0.196E-02 0.020690 0.560E-04 261.3547 93 -193.516680 0.291E-03 0.607246 0.195E-02 0.020696 0.556E-04 262.9774 94 -193.516697 0.289E-03 0.607440 0.194E-02 0.020696 0.550E-04 264.5666 96 -193.516740 0.284E-03 0.607664 0.190E-02 0.020705 0.542E-04 265.7978 97 -193.516714 0.282E-03 0.607370 0.191E-02 0.020704 0.537E-04 268.7942 100 -193.516767 0.268E-03 0.607330 0.184E-02 0.020726 0.503E-04 271.2296 101 -193.516765 0.265E-03 0.607389 0.183E-02 0.020723 0.499E-04 273.0255 103 -193.516808 0.262E-03 0.607628 0.180E-02 0.020731 0.494E-04 276.0295 104 -193.516775 0.262E-03 0.607361 0.180E-02 0.020728 0.490E-04 279.2850 105 -193.516758 0.260E-03 0.607215 0.179E-02 0.020726 0.486E-04 284.7638 110 -193.516754 0.251E-03 0.606995 0.173E-02 0.020730 0.470E-04 287.6850 111 -193.516739 0.249E-03 0.606916 0.171E-02 0.020727 0.467E-04 290.7196 113 -193.516649 0.243E-03 0.606378 0.170E-02 0.020711 0.438E-04 293.7395 114 -193.516668 0.242E-03 0.606689 0.171E-02 0.020710 0.435E-04 296.2785 115 -193.516652 0.240E-03 0.606629 0.170E-02 0.020707 0.432E-04 300.1949 119 -193.516670 0.235E-03 0.606701 0.165E-02 0.020710 0.424E-04 302.1248 120 -193.516678 0.233E-03 0.606668 0.164E-02 0.020713 0.422E-04 304.9632 122 -193.516663 0.229E-03 0.606512 0.162E-02 0.020711 0.415E-04 307.2314 123 -193.516687 0.229E-03 0.606561 0.161E-02 0.020718 0.417E-04 310.4837 124 -193.516678 0.227E-03 0.606491 0.160E-02 0.020716 0.413E-04 313.2346 125 -193.516693 0.226E-03 0.606573 0.159E-02 0.020718 0.411E-04 315.9062 126 -193.516714 0.225E-03 0.606718 0.158E-02 0.020722 0.409E-04 319.2147 128 -193.516777 0.223E-03 0.607282 0.158E-02 0.020724 0.405E-04 324.2336 131 -193.516789 0.220E-03 0.607220 0.157E-02 0.020729 0.398E-04 326.6172 133 -193.516804 0.219E-03 0.607345 0.156E-02 0.020731 0.393E-04 327.6857 134 -193.516780 0.218E-03 0.607187 0.156E-02 0.020727 0.392E-04 331.0372 135 -193.516787 0.217E-03 0.607195 0.155E-02 0.020730 0.390E-04 332.1221 136 -193.516776 0.216E-03 0.607161 0.154E-02 0.020727 0.389E-04 333.8156 137 -193.516777 0.214E-03 0.607152 0.153E-02 0.020728 0.386E-04 336.9400 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.072769568759301E-002 ------- .. >>>>> [ RES MEM : 4.875126 GB ] [ VIRT MEM : 17.493031 GB ] <<<<< .. .. >>>>> [ WALL TIME: 674.342028 s ] [ CPU TIME: 80877.355802 s ] <<<<< .. * Number of generators 655360 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.816341 GB ] [ VIRT MEM : 17.428795 GB ] <<<<< .. .. >>>>> [ WALL TIME: 674.426355 s ] [ CPU TIME: 80888.149567 s ] <<<<< .. * Number of selectors 655360 * pt2_n_tasks_max 66 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8495854648149941 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.40834412 # PT2 -0.10843301 0.00021397 # rPT2 -0.10623108 0.00020962 # # E+PT2 -193.51677713 0.00021397 # E+rPT2 -193.51457520 0.00020962 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 3.040426247321368E-003 E = -193.408344120588 Variance = 0.607151698946867 +/- 1.526902142389238E-003 PT norm = 0.143971162694454 +/- 1.339982668497888E-004 PT2 = -0.108433005481883 +/- 2.139699619419802E-004 rPT2 = -0.106231079983422 +/- 2.096249203837303E-004 E+PT2 = -193.516777126070 +/- 2.139699619419802E-004 E+rPT2 = -193.514575200571 +/- 2.096249203837303E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -762.848981152426 Vee = 219.399629992040 Vecp = 0.000000000000000E+000 T = 193.150991062756 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1124 -193.56674655 -0.1313 -193.54801360 -0.1720 -193.54021245 -0.2247 -193.53915709 -0.2817 -193.53839461 -0.3359 -193.53846903 -0.3850 -193.53869682 =========== =================== * Number of unique alpha determinants 119620 * Number of unique beta determinants 119592 .. >>>>> [ RES MEM : 4.845810 GB ] [ VIRT MEM : 17.453709 GB ] <<<<< .. .. >>>>> [ WALL TIME: 681.136969 s ] [ CPU TIME: 81602.693400 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) 2.463958550244570 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.4083441206 0.003040 0.159E-02 1 -193.4148706048 0.003975 0.943E-04 2 -193.4150757626 0.004254 0.135E-04 3 -193.4151139825 0.004378 0.173E-05 4 -193.4151178211 0.004347 0.125E-06 5 -193.4151181405 0.004327 0.119E-07 6 -193.4151181656 0.004326 0.886E-09 7 -193.4151181676 0.004325 0.674E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 6.291710 GB ] [ VIRT MEM : 19.485962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 711.769723 s ] [ CPU TIME: 85236.964789 s ] <<<<< .. .. >>>>> [ RES MEM : 5.139332 GB ] [ VIRT MEM : 17.767200 GB ] <<<<< .. .. >>>>> [ WALL TIME: 711.873504 s ] [ CPU TIME: 85250.233595 s ] <<<<< .. * Energy of state 1 -193.4151181675754 * S^2 of state 1 0.4325464527348250E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.925434 GB ] [ VIRT MEM : 17.544479 GB ] <<<<< .. .. >>>>> [ WALL TIME: 718.967736 s ] [ CPU TIME: 85391.657657 s ] <<<<< .. * Number of generators 1310713 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.762463 GB ] [ VIRT MEM : 17.354836 GB ] <<<<< .. .. >>>>> [ WALL TIME: 719.502229 s ] [ CPU TIME: 85460.068244 s ] <<<<< .. * Number of selectors 1310713 * pt2_n_tasks_max 132 * PT2 Energy denominator -193.4151181675754 .. >>>>> [ RES MEM : 4.933075 GB ] [ VIRT MEM : 17.505016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 719.930935 s ] [ CPU TIME: 85514.941760 s ] <<<<< .. * Number of generators 1310713 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.942764 GB ] [ VIRT MEM : 17.515762 GB ] <<<<< .. .. >>>>> [ WALL TIME: 719.985374 s ] [ CPU TIME: 85521.907733 s ] <<<<< .. * Number of selectors 1310713 * pt2_n_tasks_max 132 * Number of tasks 1884517 * Number of fragmented tasks 38577 * Number of threads for PT2 128 * Memory (Gb) 25.16121335890144 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.517824 0.158E-02 0.585205 0.125E-01 0.019269 0.218E-03 81.8636 4 -193.517000 0.138E-02 0.581829 0.931E-02 0.019066 0.264E-03 104.4616 5 -193.517256 0.108E-02 0.584945 0.778E-02 0.019055 0.200E-03 127.5765 6 -193.517484 0.884E-03 0.585953 0.627E-02 0.019090 0.163E-03 149.4083 7 -193.517677 0.768E-03 0.586376 0.527E-02 0.019134 0.144E-03 169.1126 8 -193.517884 0.694E-03 0.586009 0.459E-02 0.019223 0.149E-03 191.5357 9 -193.517428 0.770E-03 0.583271 0.492E-02 0.019141 0.156E-03 212.6962 10 -193.517190 0.729E-03 0.581975 0.458E-02 0.019095 0.147E-03 219.3524 11 -193.517214 0.653E-03 0.583118 0.413E-02 0.019069 0.137E-03 234.1975 12 -193.517343 0.609E-03 0.583820 0.383E-02 0.019100 0.129E-03 251.9144 13 -193.517696 0.665E-03 0.586024 0.417E-02 0.019159 0.133E-03 268.7740 14 -193.517898 0.648E-03 0.587077 0.400E-02 0.019193 0.128E-03 288.5231 15 -193.517998 0.611E-03 0.587546 0.375E-02 0.019216 0.121E-03 308.1119 17 -193.517904 0.559E-03 0.587272 0.348E-02 0.019190 0.109E-03 318.7657 18 -193.517904 0.505E-03 0.587190 0.311E-02 0.019196 0.998E-04 338.0251 19 -193.518095 0.515E-03 0.588712 0.332E-02 0.019213 0.960E-04 358.1432 20 -193.518062 0.489E-03 0.588358 0.317E-02 0.019213 0.910E-04 376.8269 21 -193.517849 0.513E-03 0.586870 0.337E-02 0.019180 0.928E-04 381.6861 22 -193.517971 0.504E-03 0.587549 0.328E-02 0.019203 0.916E-04 398.6885 23 -193.518024 0.484E-03 0.588179 0.320E-02 0.019199 0.876E-04 406.3426 24 -193.518087 0.468E-03 0.588618 0.309E-02 0.019209 0.844E-04 422.5838 25 -193.518023 0.453E-03 0.588008 0.303E-02 0.019203 0.811E-04 435.5976 26 -193.517952 0.441E-03 0.587702 0.292E-02 0.019191 0.789E-04 440.0777 27 -193.517874 0.432E-03 0.586888 0.293E-02 0.019190 0.759E-04 458.4001 28 -193.517898 0.405E-03 0.586756 0.279E-02 0.019204 0.704E-04 478.2849 29 -193.518004 0.405E-03 0.587302 0.275E-02 0.019224 0.709E-04 496.4674 30 -193.517949 0.395E-03 0.587104 0.267E-02 0.019211 0.696E-04 514.0164 31 -193.517821 0.403E-03 0.586121 0.276E-02 0.019195 0.692E-04 525.8773 32 -193.517721 0.403E-03 0.585041 0.289E-02 0.019192 0.671E-04 543.9261 33 -193.517760 0.393E-03 0.585661 0.287E-02 0.019187 0.652E-04 552.3139 34 -193.517823 0.386E-03 0.585903 0.279E-02 0.019199 0.643E-04 571.1961 35 -193.517912 0.385E-03 0.586710 0.283E-02 0.019209 0.633E-04 583.6830 36 -193.517776 0.398E-03 0.585924 0.286E-02 0.019182 0.672E-04 596.7134 37 -193.517931 0.434E-03 0.586979 0.304E-02 0.019204 0.725E-04 602.3292 38 -193.517943 0.422E-03 0.586983 0.295E-02 0.019210 0.708E-04 609.9151 39 -193.517975 0.412E-03 0.587193 0.289E-02 0.019215 0.691E-04 617.5353 40 -193.517910 0.407E-03 0.586791 0.284E-02 0.019204 0.683E-04 629.7906 41 -193.517889 0.398E-03 0.586433 0.279E-02 0.019209 0.668E-04 649.1515 42 -193.517920 0.389E-03 0.586659 0.274E-02 0.019217 0.656E-04 666.3189 43 -193.517911 0.380E-03 0.586476 0.268E-02 0.019218 0.641E-04 684.0531 44 -193.517878 0.373E-03 0.586347 0.262E-02 0.019209 0.633E-04 688.0023 45 -193.518119 0.438E-03 0.587446 0.279E-02 0.019263 0.822E-04 700.4899 46 -193.518085 0.416E-03 0.587260 0.266E-02 0.019256 0.773E-04 703.3710 47 -193.518147 0.411E-03 0.587532 0.262E-02 0.019268 0.767E-04 722.2657 48 -193.518129 0.403E-03 0.587408 0.257E-02 0.019267 0.751E-04 731.5388 49 -193.518123 0.395E-03 0.587321 0.251E-02 0.019267 0.735E-04 738.9303 50 -193.518159 0.388E-03 0.587727 0.250E-02 0.019266 0.720E-04 754.6173 51 -193.518059 0.394E-03 0.587036 0.254E-02 0.019253 0.719E-04 764.6035 52 -193.518093 0.388E-03 0.587172 0.250E-02 0.019260 0.708E-04 776.0409 53 -193.518058 0.382E-03 0.586717 0.249E-02 0.019262 0.695E-04 781.5282 54 -193.518034 0.375E-03 0.586520 0.245E-02 0.019258 0.683E-04 794.7037 55 -193.518055 0.367E-03 0.586550 0.241E-02 0.019267 0.658E-04 804.8525 56 -193.518067 0.360E-03 0.586347 0.237E-02 0.019276 0.653E-04 810.3895 58 -193.517969 0.355E-03 0.585822 0.232E-02 0.019256 0.646E-04 826.3008 59 -193.517940 0.350E-03 0.585525 0.230E-02 0.019256 0.635E-04 829.3340 60 -193.517888 0.348E-03 0.585164 0.229E-02 0.019248 0.629E-04 837.7525 61 -193.517860 0.343E-03 0.585021 0.226E-02 0.019242 0.622E-04 845.7202 62 -193.517933 0.346E-03 0.585614 0.230E-02 0.019248 0.616E-04 857.1921 63 -193.517954 0.341E-03 0.585732 0.227E-02 0.019252 0.607E-04 870.7642 65 -193.517873 0.335E-03 0.585191 0.223E-02 0.019240 0.595E-04 876.4050 67 -193.517755 0.324E-03 0.584494 0.216E-02 0.019221 0.564E-04 888.5100 68 -193.517775 0.320E-03 0.584647 0.214E-02 0.019223 0.556E-04 892.2078 69 -193.517723 0.320E-03 0.584359 0.213E-02 0.019214 0.555E-04 902.8853 70 -193.517722 0.315E-03 0.584380 0.210E-02 0.019213 0.547E-04 907.0248 71 -193.517728 0.311E-03 0.584359 0.207E-02 0.019216 0.540E-04 921.1192 72 -193.517671 0.312E-03 0.583967 0.207E-02 0.019206 0.540E-04 924.5955 73 -193.517739 0.315E-03 0.584322 0.208E-02 0.019220 0.549E-04 932.0741 74 -193.517716 0.311E-03 0.584204 0.205E-02 0.019215 0.544E-04 947.0590 75 -193.517708 0.307E-03 0.584178 0.202E-02 0.019213 0.537E-04 952.1471 76 -193.517726 0.304E-03 0.584225 0.200E-02 0.019216 0.531E-04 956.6350 77 -193.517887 0.292E-03 0.585102 0.194E-02 0.019247 0.511E-04 970.9777 78 -193.517883 0.289E-03 0.585131 0.191E-02 0.019244 0.505E-04 981.5548 79 -193.517883 0.285E-03 0.585302 0.189E-02 0.019240 0.500E-04 986.2486 80 -193.517878 0.281E-03 0.585260 0.187E-02 0.019240 0.494E-04 999.1274 81 -193.517897 0.278E-03 0.585379 0.185E-02 0.019243 0.489E-04 1001.7658 82 -193.517883 0.275E-03 0.585397 0.183E-02 0.019238 0.486E-04 1012.2861 83 -193.517880 0.272E-03 0.585348 0.181E-02 0.019239 0.480E-04 1016.5025 84 -193.517874 0.269E-03 0.585348 0.178E-02 0.019236 0.475E-04 1027.3036 85 -193.517803 0.275E-03 0.584845 0.183E-02 0.019226 0.480E-04 1034.3915 86 -193.517798 0.272E-03 0.584814 0.181E-02 0.019225 0.475E-04 1051.5016 87 -193.517786 0.269E-03 0.584635 0.180E-02 0.019227 0.470E-04 1057.7053 88 -193.517789 0.266E-03 0.584579 0.178E-02 0.019229 0.465E-04 1060.0047 89 -193.517796 0.263E-03 0.584651 0.176E-02 0.019229 0.459E-04 1067.3444 90 -193.517774 0.257E-03 0.584634 0.172E-02 0.019220 0.449E-04 1070.8050 91 -193.517768 0.255E-03 0.584554 0.171E-02 0.019220 0.444E-04 1085.2975 92 -193.517719 0.257E-03 0.584196 0.172E-02 0.019213 0.445E-04 1096.8487 93 -193.517725 0.254E-03 0.584248 0.171E-02 0.019214 0.440E-04 1104.8775 95 -193.517707 0.249E-03 0.584099 0.167E-02 0.019211 0.432E-04 1108.4965 96 -193.517710 0.246E-03 0.584101 0.166E-02 0.019211 0.427E-04 1118.7373 97 -193.517696 0.244E-03 0.583994 0.164E-02 0.019210 0.423E-04 1130.8023 98 -193.517693 0.242E-03 0.583997 0.163E-02 0.019208 0.419E-04 1136.9815 100 -193.517675 0.241E-03 0.583866 0.162E-02 0.019206 0.416E-04 1139.2092 101 -193.517658 0.239E-03 0.583777 0.160E-02 0.019203 0.413E-04 1144.4128 103 -193.517639 0.235E-03 0.583653 0.158E-02 0.019199 0.406E-04 1160.5496 104 -193.517661 0.233E-03 0.583778 0.157E-02 0.019204 0.405E-04 1172.8666 105 -193.517673 0.231E-03 0.583895 0.155E-02 0.019205 0.401E-04 1183.1296 107 -193.517779 0.226E-03 0.584508 0.154E-02 0.019225 0.386E-04 1188.2149 108 -193.517799 0.224E-03 0.584664 0.153E-02 0.019227 0.383E-04 1189.3258 109 -193.517793 0.222E-03 0.584489 0.153E-02 0.019230 0.380E-04 1193.1886 110 -193.517792 0.220E-03 0.584440 0.152E-02 0.019231 0.377E-04 1198.9919 111 -193.517790 0.218E-03 0.584355 0.151E-02 0.019232 0.374E-04 1211.4146 112 -193.517765 0.218E-03 0.584237 0.150E-02 0.019227 0.374E-04 1213.4293 113 -193.517760 0.216E-03 0.584132 0.149E-02 0.019227 0.371E-04 1223.9876 114 -193.517764 0.214E-03 0.584157 0.147E-02 0.019227 0.368E-04 1231.4765 115 -193.517744 0.213E-03 0.584037 0.147E-02 0.019224 0.366E-04 1236.9054 116 -193.517715 0.213E-03 0.583863 0.146E-02 0.019219 0.366E-04 1238.6188 117 -193.517724 0.212E-03 0.583968 0.146E-02 0.019220 0.363E-04 1242.2453 118 -193.517711 0.210E-03 0.583906 0.144E-02 0.019217 0.360E-04 1246.2453 119 -193.517730 0.209E-03 0.583978 0.143E-02 0.019222 0.361E-04 1250.7645 120 -193.517670 0.216E-03 0.583592 0.147E-02 0.019213 0.370E-04 1264.8073 122 -193.517657 0.217E-03 0.583409 0.147E-02 0.019214 0.375E-04 1269.2747 123 -193.517680 0.217E-03 0.583535 0.147E-02 0.019219 0.372E-04 1284.7273 124 -193.517693 0.215E-03 0.583642 0.146E-02 0.019220 0.369E-04 1295.4687 125 -193.517722 0.216E-03 0.583796 0.145E-02 0.019225 0.370E-04 1307.3491 126 -193.517713 0.214E-03 0.583810 0.144E-02 0.019222 0.369E-04 1319.7354 127 -193.517747 0.215E-03 0.583940 0.144E-02 0.019229 0.374E-04 1322.8310 128 -193.517763 0.214E-03 0.584054 0.143E-02 0.019231 0.372E-04 1333.5201 129 -193.517755 0.212E-03 0.583989 0.142E-02 0.019230 0.369E-04 1334.8950 131 -193.517752 0.209E-03 0.583904 0.140E-02 0.019231 0.365E-04 1344.6699 132 -193.517767 0.208E-03 0.584088 0.140E-02 0.019231 0.362E-04 1348.7208 133 -193.517813 0.212E-03 0.584397 0.142E-02 0.019239 0.366E-04 1350.1990 134 -193.517791 0.211E-03 0.584268 0.142E-02 0.019234 0.366E-04 1357.2997 135 -193.517829 0.209E-03 0.584527 0.140E-02 0.019240 0.366E-04 1362.4816 136 -193.517831 0.208E-03 0.584528 0.139E-02 0.019240 0.363E-04 1366.1296 137 -193.517829 0.206E-03 0.584460 0.138E-02 0.019242 0.361E-04 1382.2555 138 -193.517835 0.205E-03 0.584490 0.138E-02 0.019243 0.359E-04 1389.0753 139 -193.517810 0.205E-03 0.584305 0.138E-02 0.019240 0.358E-04 1391.8561 140 -193.517793 0.204E-03 0.584216 0.137E-02 0.019237 0.356E-04 1393.0334 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.923657914883086E-002 ------- .. >>>>> [ RES MEM : 5.057079 GB ] [ VIRT MEM : 17.458015 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2121.163177 s ] [ CPU TIME: 263647.685870 s ] <<<<< .. * Number of generators 1310713 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.987186 GB ] [ VIRT MEM : 17.384758 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2121.261662 s ] [ CPU TIME: 263659.035621 s ] <<<<< .. * Number of selectors 1310713 * pt2_n_tasks_max 132 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8576223101191952 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.41511817 # PT2 -0.10267514 0.00020433 # rPT2 -0.10073730 0.00020048 # # E+PT2 -193.51779330 0.00020433 # E+rPT2 -193.51585546 0.00020048 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 4.325464527348250E-003 E = -193.415118167575 Variance = 0.584216267037254 +/- 1.370632808190122E-003 PT norm = 0.138695995431847 +/- 1.284093149189091E-004 PT2 = -0.102675136202424 +/- 2.043322548492795E-004 rPT2 = -0.100737295249125 +/- 2.004757865145679E-004 E+PT2 = -193.517793303778 +/- 2.043322548492795E-004 E+rPT2 = -193.515855462825 +/- 2.004757865145679E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -762.868809163549 Vee = 219.393248644114 Vecp = 0.000000000000000E+000 T = 193.170426374816 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1062 -193.53933111 -0.1124 -193.55355844 -0.1313 -193.54796407 -0.1720 -193.54121536 -0.2247 -193.53988996 -0.2817 -193.53902922 -0.3359 -193.53898121 =========== =================== * Number of unique alpha determinants 189480 * Number of unique beta determinants 189441 .. >>>>> [ RES MEM : 3.885899 GB ] [ VIRT MEM : 16.506790 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2133.994815 s ] [ CPU TIME: 265044.798006 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) 4.666586581617594 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.4151181676 0.004325 0.147E-02 1 -193.4213125963 0.004905 0.120E-03 2 -193.4214529681 0.004937 0.870E-05 3 -193.4214803149 0.004953 0.140E-05 4 -193.4214838717 0.004936 0.171E-06 5 -193.4214842924 0.004921 0.184E-07 6 -193.4214843402 0.004913 0.187E-08 7 -193.4214843445 0.004911 0.182E-09 8 -193.4214843450 0.004910 0.172E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 6.485352 GB ] [ VIRT MEM : 20.098770 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2211.958982 s ] [ CPU TIME: 273672.865858 s ] <<<<< .. .. >>>>> [ RES MEM : 3.985306 GB ] [ VIRT MEM : 16.575317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2212.218280 s ] [ CPU TIME: 273691.036078 s ] <<<<< .. * Energy of state 1 -193.4214843449926 * S^2 of state 1 0.4909670014747255E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.971813 GB ] [ VIRT MEM : 16.575317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2227.503571 s ] [ CPU TIME: 273919.753772 s ] <<<<< .. * Number of generators 2621427 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.988800 GB ] [ VIRT MEM : 16.583344 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2228.385145 s ] [ CPU TIME: 274015.789263 s ] <<<<< .. * Number of selectors 2621427 * pt2_n_tasks_max 263 * PT2 Energy denominator -193.4214843449926 .. >>>>> [ RES MEM : 4.360790 GB ] [ VIRT MEM : 16.919121 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2229.261871 s ] [ CPU TIME: 274128.004709 s ] <<<<< .. * Number of generators 2621427 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.360863 GB ] [ VIRT MEM : 16.919121 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2229.318974 s ] [ CPU TIME: 274135.313982 s ] <<<<< .. * Number of selectors 2621427 * pt2_n_tasks_max 263 * Number of tasks 3610175 * Number of fragmented tasks 40245 * Number of threads for PT2 128 * Memory (Gb) 41.86586023230106 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.519745 0.346E-03 0.565348 0.335E-02 0.018138 0.446E-04 246.5608 4 -193.518589 0.127E-02 0.560489 0.582E-02 0.017879 0.279E-03 311.2405 5 -193.519176 0.115E-02 0.564554 0.618E-02 0.017958 0.228E-03 371.0077 6 -193.518858 0.982E-03 0.563006 0.524E-02 0.017895 0.195E-03 434.8578 7 -193.518287 0.102E-02 0.557314 0.739E-02 0.017867 0.165E-03 497.1727 8 -193.517828 0.999E-03 0.553763 0.735E-02 0.017809 0.155E-03 562.6601 9 -193.518151 0.928E-03 0.555918 0.684E-02 0.017855 0.138E-03 626.6381 10 -193.518538 0.918E-03 0.558078 0.649E-02 0.017926 0.143E-03 652.9993 11 -193.518886 0.901E-03 0.560007 0.618E-02 0.017991 0.146E-03 697.6955 12 -193.518892 0.821E-03 0.559400 0.566E-02 0.018010 0.134E-03 752.1096 13 -193.518837 0.756E-03 0.559568 0.520E-02 0.017989 0.125E-03 804.2592 14 -193.518719 0.697E-03 0.559412 0.470E-02 0.017949 0.121E-03 865.3529 15 -193.518938 0.685E-03 0.560972 0.465E-02 0.017981 0.117E-03 916.3291 16 -193.519160 0.679E-03 0.562498 0.461E-02 0.018011 0.113E-03 923.8101 17 -193.519095 0.640E-03 0.562702 0.433E-02 0.017977 0.112E-03 950.5431 18 -193.518872 0.644E-03 0.561132 0.438E-02 0.017939 0.112E-03 1007.1752 19 -193.518852 0.609E-03 0.561133 0.414E-02 0.017933 0.106E-03 1068.8560 20 -193.519164 0.659E-03 0.562412 0.413E-02 0.018007 0.126E-03 1127.8320 21 -193.519254 0.630E-03 0.563188 0.396E-02 0.018011 0.119E-03 1132.4174 22 -193.519697 0.749E-03 0.565981 0.472E-02 0.018082 0.135E-03 1183.1049 23 -193.519466 0.753E-03 0.564602 0.472E-02 0.018042 0.135E-03 1219.7979 24 -193.519403 0.723E-03 0.564567 0.451E-02 0.018025 0.130E-03 1270.2778 25 -193.519367 0.694E-03 0.564668 0.433E-02 0.018010 0.126E-03 1301.7750 26 -193.519432 0.670E-03 0.565070 0.418E-02 0.018019 0.121E-03 1318.9955 27 -193.519396 0.646E-03 0.564866 0.402E-02 0.018011 0.117E-03 1370.7490 28 -193.519455 0.625E-03 0.565423 0.392E-02 0.018014 0.113E-03 1425.8685 29 -193.519388 0.601E-03 0.565294 0.378E-02 0.017999 0.108E-03 1484.3476 30 -193.519525 0.597E-03 0.566523 0.386E-02 0.018012 0.105E-03 1536.6518 31 -193.519770 0.628E-03 0.568379 0.417E-02 0.018043 0.106E-03 1567.9056 32 -193.519728 0.609E-03 0.568065 0.405E-02 0.018039 0.103E-03 1619.9389 33 -193.519640 0.597E-03 0.567429 0.398E-02 0.018028 0.101E-03 1652.9554 34 -193.519481 0.600E-03 0.566358 0.401E-02 0.018005 0.100E-03 1706.5733 35 -193.519499 0.583E-03 0.566691 0.391E-02 0.018002 0.972E-04 1743.0825 36 -193.519521 0.567E-03 0.567016 0.381E-02 0.018002 0.945E-04 1787.9468 37 -193.519513 0.558E-03 0.566709 0.378E-02 0.018008 0.928E-04 1813.7490 38 -193.519592 0.549E-03 0.567229 0.372E-02 0.018021 0.912E-04 1830.3462 39 -193.519624 0.536E-03 0.567243 0.362E-02 0.018031 0.894E-04 1868.5758 40 -193.519630 0.522E-03 0.567150 0.353E-02 0.018036 0.873E-04 1888.3628 41 -193.519685 0.512E-03 0.567460 0.345E-02 0.018046 0.858E-04 1940.3361 42 -193.519700 0.500E-03 0.567626 0.337E-02 0.018048 0.837E-04 1991.1101 43 -193.519651 0.490E-03 0.567340 0.331E-02 0.018038 0.823E-04 2044.8120 44 -193.519707 0.482E-03 0.567727 0.325E-02 0.018047 0.810E-04 2052.3060 45 -193.519739 0.472E-03 0.567842 0.318E-02 0.018053 0.794E-04 2086.7464 46 -193.519739 0.464E-03 0.568086 0.313E-02 0.018044 0.782E-04 2095.7464 47 -193.519681 0.458E-03 0.567812 0.307E-02 0.018031 0.777E-04 2146.8406 48 -193.519733 0.451E-03 0.567910 0.301E-02 0.018045 0.774E-04 2171.7429 49 -193.519749 0.442E-03 0.567929 0.295E-02 0.018050 0.760E-04 2196.2718 50 -193.519758 0.433E-03 0.567938 0.289E-02 0.018054 0.746E-04 2241.0163 51 -193.519806 0.427E-03 0.568141 0.284E-02 0.018064 0.738E-04 2275.4210 52 -193.519819 0.419E-03 0.568281 0.279E-02 0.018068 0.725E-04 2316.5521 53 -193.519836 0.411E-03 0.568531 0.274E-02 0.018066 0.711E-04 2331.5040 54 -193.519770 0.409E-03 0.568240 0.271E-02 0.018051 0.715E-04 2366.6911 55 -193.519832 0.406E-03 0.568601 0.268E-02 0.018063 0.712E-04 2395.9784 56 -193.519837 0.397E-03 0.568727 0.262E-02 0.018059 0.693E-04 2405.1156 57 -193.519904 0.395E-03 0.569362 0.265E-02 0.018065 0.683E-04 2412.8478 58 -193.519879 0.389E-03 0.569053 0.262E-02 0.018066 0.671E-04 2452.8337 59 -193.519827 0.386E-03 0.568611 0.262E-02 0.018061 0.662E-04 2455.5359 60 -193.519846 0.380E-03 0.568813 0.258E-02 0.018064 0.651E-04 2478.4200 61 -193.519945 0.387E-03 0.569308 0.258E-02 0.018085 0.674E-04 2503.2987 62 -193.520008 0.386E-03 0.569865 0.260E-02 0.018092 0.667E-04 2531.3345 63 -193.520000 0.380E-03 0.569672 0.257E-02 0.018095 0.657E-04 2563.9352 64 -193.520032 0.375E-03 0.569943 0.254E-02 0.018097 0.647E-04 2571.3661 65 -193.519948 0.379E-03 0.569543 0.254E-02 0.018079 0.662E-04 2577.7810 66 -193.519921 0.374E-03 0.569311 0.250E-02 0.018076 0.650E-04 2581.1593 67 -193.519917 0.369E-03 0.569253 0.246E-02 0.018076 0.640E-04 2599.8582 68 -193.519986 0.370E-03 0.569673 0.246E-02 0.018088 0.642E-04 2628.0242 69 -193.520027 0.367E-03 0.569954 0.244E-02 0.018094 0.635E-04 2664.1272 70 -193.519988 0.364E-03 0.569785 0.241E-02 0.018086 0.631E-04 2668.4217 71 -193.520003 0.359E-03 0.569914 0.238E-02 0.018087 0.622E-04 2714.6730 72 -193.520021 0.354E-03 0.569933 0.235E-02 0.018092 0.616E-04 2719.9581 73 -193.520081 0.354E-03 0.570434 0.237E-02 0.018100 0.612E-04 2732.5737 74 -193.520034 0.353E-03 0.569991 0.238E-02 0.018097 0.605E-04 2780.1783 75 -193.520041 0.348E-03 0.570079 0.235E-02 0.018097 0.597E-04 2797.9267 76 -193.520024 0.344E-03 0.570003 0.232E-02 0.018093 0.590E-04 2813.9637 77 -193.519989 0.335E-03 0.569646 0.228E-02 0.018092 0.569E-04 2857.1612 78 -193.519989 0.331E-03 0.569557 0.225E-02 0.018095 0.562E-04 2890.3018 79 -193.519948 0.329E-03 0.569345 0.223E-02 0.018086 0.562E-04 2895.9040 80 -193.519939 0.325E-03 0.569384 0.220E-02 0.018082 0.556E-04 2940.7687 81 -193.519934 0.321E-03 0.569296 0.218E-02 0.018082 0.549E-04 2954.0197 82 -193.519910 0.318E-03 0.569211 0.215E-02 0.018077 0.546E-04 2978.0363 83 -193.519960 0.318E-03 0.569608 0.216E-02 0.018084 0.543E-04 2981.8283 84 -193.519930 0.316E-03 0.569429 0.214E-02 0.018078 0.540E-04 3018.8335 85 -193.519968 0.315E-03 0.569728 0.214E-02 0.018082 0.535E-04 3032.3182 86 -193.519957 0.311E-03 0.569872 0.212E-02 0.018074 0.535E-04 3072.3768 87 -193.519922 0.310E-03 0.569764 0.210E-02 0.018065 0.537E-04 3104.5144 88 -193.519981 0.312E-03 0.570035 0.209E-02 0.018078 0.547E-04 3105.6869 89 -193.519922 0.314E-03 0.569767 0.209E-02 0.018065 0.556E-04 3130.1230 90 -193.519920 0.310E-03 0.569753 0.206E-02 0.018065 0.550E-04 3136.8262 91 -193.519861 0.312E-03 0.569391 0.207E-02 0.018056 0.550E-04 3177.4306 92 -193.519880 0.311E-03 0.569648 0.207E-02 0.018055 0.544E-04 3202.6458 93 -193.519884 0.308E-03 0.569626 0.205E-02 0.018057 0.539E-04 3219.9541 94 -193.519970 0.316E-03 0.570234 0.211E-02 0.018070 0.548E-04 3229.2892 95 -193.519972 0.313E-03 0.570329 0.209E-02 0.018069 0.542E-04 3240.0226 96 -193.519932 0.312E-03 0.570110 0.208E-02 0.018062 0.542E-04 3267.1278 97 -193.520029 0.324E-03 0.570728 0.215E-02 0.018078 0.559E-04 3303.9437 98 -193.519991 0.323E-03 0.570440 0.215E-02 0.018073 0.556E-04 3319.5870 100 -193.519935 0.320E-03 0.570076 0.214E-02 0.018063 0.550E-04 3333.8875 101 -193.519924 0.317E-03 0.569927 0.213E-02 0.018064 0.544E-04 3344.6873 102 -193.519889 0.316E-03 0.569679 0.212E-02 0.018059 0.541E-04 3347.7179 103 -193.519838 0.317E-03 0.569419 0.212E-02 0.018049 0.545E-04 3386.1544 104 -193.519832 0.314E-03 0.569318 0.210E-02 0.018050 0.540E-04 3426.5083 105 -193.519811 0.310E-03 0.569295 0.207E-02 0.018043 0.532E-04 3455.4250 106 -193.519814 0.307E-03 0.569262 0.205E-02 0.018045 0.528E-04 3460.7064 107 -193.519829 0.305E-03 0.569295 0.203E-02 0.018049 0.524E-04 3468.7180 108 -193.519780 0.306E-03 0.569041 0.203E-02 0.018040 0.527E-04 3474.8525 109 -193.519757 0.304E-03 0.568930 0.201E-02 0.018035 0.525E-04 3482.7939 110 -193.519745 0.301E-03 0.568865 0.200E-02 0.018033 0.520E-04 3497.7497 111 -193.519739 0.299E-03 0.568752 0.198E-02 0.018034 0.516E-04 3527.3934 112 -193.519755 0.297E-03 0.568860 0.197E-02 0.018037 0.512E-04 3535.2905 113 -193.519738 0.294E-03 0.568798 0.195E-02 0.018032 0.509E-04 3558.9767 114 -193.519763 0.293E-03 0.569018 0.194E-02 0.018034 0.505E-04 3588.2866 115 -193.519753 0.291E-03 0.569026 0.193E-02 0.018030 0.502E-04 3602.4757 116 -193.519772 0.289E-03 0.569147 0.191E-02 0.018034 0.498E-04 3604.4226 117 -193.519818 0.290E-03 0.569368 0.191E-02 0.018043 0.504E-04 3613.5934 118 -193.519799 0.288E-03 0.569188 0.190E-02 0.018042 0.500E-04 3629.6797 119 -193.519818 0.286E-03 0.569261 0.189E-02 0.018047 0.499E-04 3631.7283 120 -193.519797 0.285E-03 0.569064 0.188E-02 0.018046 0.495E-04 3667.3371 121 -193.519787 0.282E-03 0.569030 0.186E-02 0.018043 0.490E-04 3673.3712 122 -193.519797 0.280E-03 0.569076 0.185E-02 0.018046 0.487E-04 3691.1578 123 -193.519754 0.281E-03 0.568740 0.186E-02 0.018041 0.486E-04 3726.6318 124 -193.519729 0.280E-03 0.568534 0.186E-02 0.018038 0.482E-04 3764.8752 125 -193.519754 0.279E-03 0.568590 0.184E-02 0.018046 0.485E-04 3798.4969 126 -193.519750 0.277E-03 0.568623 0.183E-02 0.018044 0.481E-04 3829.8899 127 -193.519743 0.275E-03 0.568544 0.182E-02 0.018043 0.478E-04 3838.2369 128 -193.519731 0.273E-03 0.568493 0.180E-02 0.018040 0.475E-04 3866.8073 129 -193.519723 0.271E-03 0.568436 0.179E-02 0.018038 0.472E-04 3876.1554 131 -193.519750 0.267E-03 0.568566 0.177E-02 0.018043 0.466E-04 3899.7456 132 -193.519752 0.265E-03 0.568692 0.176E-02 0.018042 0.462E-04 3905.2437 133 -193.519721 0.265E-03 0.568496 0.175E-02 0.018036 0.462E-04 3913.7347 134 -193.519704 0.264E-03 0.568313 0.175E-02 0.018035 0.459E-04 3937.0169 135 -193.519732 0.261E-03 0.568412 0.173E-02 0.018043 0.456E-04 3945.1027 136 -193.519752 0.259E-03 0.568510 0.172E-02 0.018047 0.455E-04 3963.7651 137 -193.519766 0.258E-03 0.568579 0.171E-02 0.018050 0.452E-04 3998.7899 138 -193.519790 0.257E-03 0.568680 0.170E-02 0.018055 0.452E-04 4020.3966 139 -193.519795 0.255E-03 0.568739 0.169E-02 0.018056 0.449E-04 4029.3971 140 -193.519834 0.256E-03 0.569045 0.171E-02 0.018061 0.449E-04 4036.5497 141 -193.519830 0.255E-03 0.568967 0.170E-02 0.018062 0.446E-04 4049.3574 142 -193.519835 0.253E-03 0.568991 0.168E-02 0.018063 0.443E-04 4064.0778 143 -193.519836 0.251E-03 0.569067 0.167E-02 0.018060 0.440E-04 4095.7905 144 -193.519835 0.249E-03 0.569066 0.166E-02 0.018060 0.437E-04 4100.9005 145 -193.519846 0.248E-03 0.569149 0.165E-02 0.018062 0.435E-04 4111.1026 146 -193.519849 0.246E-03 0.569102 0.164E-02 0.018064 0.432E-04 4124.5604 147 -193.519891 0.248E-03 0.569385 0.166E-02 0.018071 0.435E-04 4155.9470 148 -193.519899 0.247E-03 0.569529 0.165E-02 0.018070 0.433E-04 4163.9036 149 -193.519900 0.243E-03 0.569552 0.161E-02 0.018071 0.434E-04 4187.5633 150 -193.519888 0.241E-03 0.569468 0.160E-02 0.018069 0.432E-04 4197.2872 151 -193.519894 0.240E-03 0.569506 0.159E-02 0.018070 0.429E-04 4206.8528 152 -193.519882 0.239E-03 0.569427 0.158E-02 0.018068 0.427E-04 4238.0495 153 -193.519909 0.239E-03 0.569630 0.159E-02 0.018071 0.426E-04 4253.7366 154 -193.519896 0.237E-03 0.569500 0.158E-02 0.018071 0.423E-04 4282.5528 155 -193.519897 0.236E-03 0.569496 0.157E-02 0.018071 0.420E-04 4314.1270 156 -193.519897 0.234E-03 0.569503 0.156E-02 0.018071 0.418E-04 4327.6576 157 -193.519892 0.233E-03 0.569506 0.155E-02 0.018069 0.416E-04 4341.6720 158 -193.519900 0.232E-03 0.569543 0.154E-02 0.018070 0.413E-04 4350.0577 159 -193.519879 0.231E-03 0.569380 0.154E-02 0.018067 0.412E-04 4367.2012 160 -193.519890 0.230E-03 0.569419 0.153E-02 0.018071 0.410E-04 4382.6927 161 -193.519880 0.229E-03 0.569392 0.153E-02 0.018068 0.406E-04 4392.7894 162 -193.519892 0.228E-03 0.569445 0.152E-02 0.018070 0.404E-04 4398.9644 163 -193.519872 0.228E-03 0.569308 0.152E-02 0.018068 0.402E-04 4433.6320 165 -193.519867 0.226E-03 0.569402 0.151E-02 0.018065 0.401E-04 4450.2377 166 -193.519887 0.226E-03 0.569494 0.150E-02 0.018069 0.401E-04 4456.9656 167 -193.519907 0.225E-03 0.569617 0.150E-02 0.018072 0.400E-04 4471.0411 168 -193.519920 0.224E-03 0.569710 0.149E-02 0.018074 0.398E-04 4485.4938 169 -193.519918 0.223E-03 0.569681 0.148E-02 0.018074 0.395E-04 4500.7746 170 -193.519892 0.223E-03 0.569439 0.149E-02 0.018072 0.393E-04 4525.8937 171 -193.519895 0.222E-03 0.569414 0.149E-02 0.018074 0.392E-04 4545.2864 172 -193.519895 0.221E-03 0.569453 0.148E-02 0.018073 0.389E-04 4573.6701 173 -193.519899 0.219E-03 0.569464 0.147E-02 0.018074 0.387E-04 4577.6399 174 -193.519882 0.219E-03 0.569298 0.147E-02 0.018072 0.385E-04 4602.3642 175 -193.519857 0.217E-03 0.569146 0.147E-02 0.018068 0.379E-04 4626.4758 176 -193.519860 0.216E-03 0.569190 0.146E-02 0.018067 0.377E-04 4641.3900 177 -193.519863 0.215E-03 0.569221 0.145E-02 0.018068 0.375E-04 4654.7410 179 -193.519861 0.212E-03 0.569159 0.144E-02 0.018069 0.372E-04 4663.5789 180 -193.519877 0.212E-03 0.569289 0.144E-02 0.018071 0.370E-04 4669.9854 181 -193.519900 0.212E-03 0.569435 0.143E-02 0.018075 0.370E-04 4693.2287 182 -193.519914 0.211E-03 0.569547 0.143E-02 0.018077 0.369E-04 4720.5380 183 -193.519930 0.211E-03 0.569585 0.142E-02 0.018082 0.370E-04 4727.4241 184 -193.519958 0.211E-03 0.569790 0.143E-02 0.018086 0.370E-04 4729.7083 185 -193.519960 0.210E-03 0.569814 0.142E-02 0.018085 0.368E-04 4739.2599 186 -193.519934 0.211E-03 0.569663 0.142E-02 0.018081 0.368E-04 4753.7044 187 -193.519932 0.209E-03 0.569665 0.142E-02 0.018080 0.366E-04 4757.4130 188 -193.519911 0.212E-03 0.569527 0.143E-02 0.018077 0.368E-04 4770.9846 189 -193.519917 0.211E-03 0.569593 0.142E-02 0.018078 0.366E-04 4784.6302 190 -193.519897 0.210E-03 0.569447 0.142E-02 0.018075 0.365E-04 4798.9750 191 -193.519880 0.210E-03 0.569327 0.142E-02 0.018073 0.364E-04 4818.1437 192 -193.519886 0.209E-03 0.569383 0.142E-02 0.018074 0.362E-04 4832.8165 193 -193.519912 0.210E-03 0.569551 0.142E-02 0.018078 0.363E-04 4844.1344 194 -193.519922 0.209E-03 0.569620 0.141E-02 0.018079 0.361E-04 4871.5053 195 -193.519893 0.210E-03 0.569393 0.142E-02 0.018076 0.361E-04 4876.1324 196 -193.519878 0.209E-03 0.569286 0.142E-02 0.018073 0.360E-04 4886.5541 197 -193.519868 0.208E-03 0.569201 0.142E-02 0.018072 0.358E-04 4893.7319 198 -193.519880 0.208E-03 0.569264 0.141E-02 0.018074 0.357E-04 4907.7255 199 -193.519876 0.207E-03 0.569245 0.140E-02 0.018074 0.355E-04 4916.5847 201 -193.519886 0.205E-03 0.569278 0.139E-02 0.018076 0.353E-04 4931.2684 202 -193.519880 0.204E-03 0.569214 0.138E-02 0.018075 0.351E-04 4940.5737 203 -193.519884 0.203E-03 0.569236 0.138E-02 0.018076 0.350E-04 4959.7905 205 -193.519857 0.201E-03 0.569162 0.136E-02 0.018069 0.348E-04 4968.4028 206 -193.519858 0.200E-03 0.569174 0.135E-02 0.018069 0.346E-04 4973.0601 207 -193.519860 0.199E-03 0.569195 0.135E-02 0.018069 0.345E-04 5002.9379 208 -193.519855 0.198E-03 0.569204 0.134E-02 0.018067 0.344E-04 5008.1413 209 -193.519856 0.197E-03 0.569200 0.133E-02 0.018067 0.342E-04 5011.5879 210 -193.519850 0.196E-03 0.569116 0.133E-02 0.018068 0.340E-04 5022.2719 211 -193.519857 0.195E-03 0.569241 0.133E-02 0.018067 0.339E-04 5028.1299 212 -193.519824 0.197E-03 0.568999 0.135E-02 0.018062 0.341E-04 5029.8675 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.806222644945094E-002 ------- .. >>>>> [ RES MEM : 4.896183 GB ] [ VIRT MEM : 16.966858 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7273.162828 s ] [ CPU TIME: 916623.971067 s ] <<<<< .. * Number of generators 2621427 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.896183 GB ] [ VIRT MEM : 16.966858 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7273.260740 s ] [ CPU TIME: 916629.710099 s ] <<<<< .. * Number of selectors 2621427 * pt2_n_tasks_max 263 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8639049792871601 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.42148434 # PT2 -0.09833942 0.00019732 # rPT2 -0.09659470 0.00019382 # # E+PT2 -193.51982376 0.00019732 # E+rPT2 -193.51807905 0.00019382 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 4.909670014747255E-003 E = -193.421484344993 Variance = 0.568998556764919 +/- 1.345396193597299E-003 PT norm = 0.134395782855903 +/- 1.267130495800672E-004 PT2 = -9.833941667103110E-002 +/- 1.973222783128616E-004 rPT2 = -9.659470130229203E-002 +/- 1.938214317223360E-004 E+PT2 = -193.519823761664 +/- 1.973222783128616E-004 E+rPT2 = -193.518079046295 +/- 1.938214317223360E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -762.889493507610 Vee = 219.388388270483 Vecp = 0.000000000000000E+000 T = 193.189604915091 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1007 -193.56992733 -0.1062 -193.55226285 -0.1124 -193.55596392 -0.1313 -193.54984925 -0.1720 -193.54271934 -0.2247 -193.54093352 -0.2817 -193.53989008 =========== =================== * Number of unique alpha determinants 301345 * Number of unique beta determinants 301345 .. >>>>> [ RES MEM : 5.248543 GB ] [ VIRT MEM : 17.720673 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7298.156177 s ] [ CPU TIME: 919500.687178 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5242880 * Number of threads for diagonalization 128 * Memory(Gb) 8.925633586943150 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.4214843450 0.004910 0.150E-02 1 -193.4280400940 0.005329 0.776E-04 2 -193.4281450499 0.005150 0.596E-05 3 -193.4281633402 0.005116 0.976E-06 4 -193.4281659631 0.005080 0.189E-06 5 -193.4281664210 0.005059 0.239E-07 6 -193.4281664899 0.005052 0.312E-08 7 -193.4281664972 0.005051 0.310E-09 8 -193.4281664980 0.005051 0.308E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 10.238125 GB ] [ VIRT MEM : 24.765205 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7473.194131 s ] [ CPU TIME: 939809.133089 s ] <<<<< .. .. >>>>> [ RES MEM : 5.238079 GB ] [ VIRT MEM : 17.718315 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7473.672384 s ] [ CPU TIME: 939821.773467 s ] <<<<< .. * Energy of state 1 -193.4281664979661 * S^2 of state 1 0.5050603324586588E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.818516 GB ] [ VIRT MEM : 17.267860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7499.682414 s ] [ CPU TIME: 940158.278578 s ] <<<<< .. * Number of generators 5242864 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.866245 GB ] [ VIRT MEM : 17.256310 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7501.221925 s ] [ CPU TIME: 940285.695079 s ] <<<<< .. * Number of selectors 5242864 * pt2_n_tasks_max 525 * PT2 Energy denominator -193.4281664979661 .. >>>>> [ RES MEM : 5.657841 GB ] [ VIRT MEM : 17.977825 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7503.185824 s ] [ CPU TIME: 940524.219984 s ] <<<<< .. * Number of generators 5242864 * Number of comb teeth 100 .. >>>>> [ RES MEM : 5.696751 GB ] [ VIRT MEM : 18.020798 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7503.269193 s ] [ CPU TIME: 940524.303219 s ] <<<<< .. * Number of selectors 5242864 * pt2_n_tasks_max 525 * Number of tasks 6866606 * Number of fragmented tasks 41129 * Number of threads for PT2 128 * Memory (Gb) 42.16907518833876 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.520194 0.200E-02 0.531400 0.920E-02 0.016879 0.467E-03 594.3755 4 -193.519323 0.167E-02 0.529603 0.669E-02 0.016620 0.423E-03 747.1456 5 -193.519702 0.133E-02 0.534422 0.722E-02 0.016623 0.320E-03 898.7268 6 -193.519271 0.116E-02 0.532939 0.604E-02 0.016522 0.279E-03 1051.9233 7 -193.519430 0.987E-03 0.532726 0.506E-02 0.016579 0.242E-03 1211.4659 8 -193.521106 0.195E-02 0.545406 0.137E-01 0.016787 0.309E-03 1352.6425 9 -193.521031 0.171E-02 0.545467 0.120E-01 0.016755 0.273E-03 1505.7386 10 -193.520776 0.155E-02 0.543447 0.109E-01 0.016724 0.246E-03 1544.2049 11 -193.521196 0.146E-02 0.545678 0.101E-01 0.016811 0.239E-03 1621.8908 12 -193.521535 0.137E-02 0.547685 0.943E-02 0.016868 0.225E-03 1748.9019 13 -193.521501 0.126E-02 0.547731 0.860E-02 0.016852 0.207E-03 1864.5845 14 -193.521390 0.117E-02 0.546486 0.805E-02 0.016852 0.191E-03 2008.8022 15 -193.521074 0.113E-02 0.544517 0.775E-02 0.016799 0.186E-03 2135.6556 16 -193.520954 0.107E-02 0.544211 0.725E-02 0.016762 0.178E-03 2163.8744 17 -193.521199 0.103E-02 0.545851 0.700E-02 0.016802 0.172E-03 2232.0340 18 -193.521162 0.971E-03 0.546309 0.661E-02 0.016779 0.164E-03 2372.1754 19 -193.521003 0.932E-03 0.545421 0.631E-02 0.016750 0.157E-03 2514.0944 20 -193.520833 0.899E-03 0.543980 0.613E-02 0.016735 0.151E-03 2655.8518 21 -193.521101 0.896E-03 0.545970 0.617E-02 0.016769 0.147E-03 2684.7339 22 -193.520869 0.886E-03 0.544468 0.607E-02 0.016729 0.146E-03 2787.9484 23 -193.520906 0.847E-03 0.544620 0.580E-02 0.016734 0.140E-03 2862.4703 24 -193.520860 0.812E-03 0.544769 0.555E-02 0.016716 0.135E-03 2985.6427 25 -193.520865 0.778E-03 0.544901 0.533E-02 0.016713 0.129E-03 3073.0711 26 -193.520818 0.749E-03 0.544573 0.513E-02 0.016704 0.125E-03 3109.0971 27 -193.520703 0.729E-03 0.543679 0.501E-02 0.016689 0.121E-03 3243.8898 28 -193.520791 0.712E-03 0.544181 0.487E-02 0.016707 0.119E-03 3376.6719 29 -193.520774 0.687E-03 0.544052 0.470E-02 0.016704 0.114E-03 3513.5231 30 -193.520686 0.670E-03 0.543446 0.458E-02 0.016692 0.111E-03 3641.9871 31 -193.520668 0.648E-03 0.543526 0.443E-02 0.016684 0.108E-03 3715.1538 32 -193.520682 0.627E-03 0.543670 0.429E-02 0.016684 0.104E-03 3837.8408 33 -193.520865 0.635E-03 0.544732 0.429E-02 0.016717 0.107E-03 3924.1309 34 -193.520796 0.620E-03 0.544279 0.419E-02 0.016706 0.104E-03 4051.5311 35 -193.520891 0.609E-03 0.545059 0.414E-02 0.016717 0.101E-03 4110.7260 36 -193.520982 0.609E-03 0.545941 0.419E-02 0.016724 0.101E-03 4199.0923 37 -193.520948 0.593E-03 0.545888 0.407E-02 0.016713 0.986E-04 4243.8868 38 -193.520953 0.577E-03 0.545701 0.397E-02 0.016721 0.964E-04 4280.8598 39 -193.520904 0.564E-03 0.545579 0.387E-02 0.016708 0.947E-04 4348.6957 40 -193.521130 0.595E-03 0.546705 0.393E-02 0.016753 0.103E-03 4430.5139 41 -193.521064 0.584E-03 0.546229 0.387E-02 0.016743 0.101E-03 4563.4761 42 -193.521050 0.570E-03 0.546325 0.377E-02 0.016738 0.985E-04 4684.0042 43 -193.521115 0.562E-03 0.546845 0.372E-02 0.016747 0.965E-04 4813.2075 44 -193.521215 0.558E-03 0.547294 0.367E-02 0.016769 0.970E-04 4838.7266 45 -193.521182 0.547E-03 0.547113 0.359E-02 0.016763 0.949E-04 4914.2867 46 -193.521102 0.541E-03 0.546611 0.354E-02 0.016748 0.941E-04 4936.6673 47 -193.521155 0.532E-03 0.546937 0.348E-02 0.016756 0.924E-04 5056.9245 48 -193.521153 0.520E-03 0.546996 0.341E-02 0.016754 0.905E-04 5120.1503 49 -193.521078 0.515E-03 0.546537 0.337E-02 0.016740 0.896E-04 5173.7085 50 -193.521056 0.505E-03 0.546294 0.331E-02 0.016740 0.878E-04 5287.6216 51 -193.521106 0.498E-03 0.546751 0.328E-02 0.016747 0.863E-04 5356.2970 52 -193.521150 0.490E-03 0.547266 0.324E-02 0.016746 0.845E-04 5397.8802 53 -193.521249 0.491E-03 0.547923 0.325E-02 0.016762 0.845E-04 5423.9758 54 -193.521326 0.488E-03 0.548642 0.327E-02 0.016769 0.832E-04 5527.3022 55 -193.521316 0.479E-03 0.548636 0.321E-02 0.016768 0.817E-04 5592.9439 56 -193.521198 0.485E-03 0.547754 0.327E-02 0.016751 0.818E-04 5631.0107 57 -193.521233 0.478E-03 0.548094 0.323E-02 0.016753 0.804E-04 5639.1043 58 -193.521146 0.477E-03 0.547678 0.320E-02 0.016734 0.813E-04 5734.1384 59 -193.521160 0.469E-03 0.547682 0.315E-02 0.016738 0.800E-04 5747.1335 60 -193.521194 0.463E-03 0.547599 0.310E-02 0.016752 0.799E-04 5774.2327 61 -193.521224 0.458E-03 0.547995 0.309E-02 0.016754 0.780E-04 5811.5289 62 -193.521206 0.451E-03 0.547834 0.305E-02 0.016752 0.767E-04 5852.6992 63 -193.521177 0.444E-03 0.547605 0.301E-02 0.016748 0.756E-04 5951.7705 64 -193.521197 0.438E-03 0.547734 0.296E-02 0.016752 0.745E-04 5981.2329 65 -193.521219 0.432E-03 0.547741 0.292E-02 0.016758 0.736E-04 6005.3334 66 -193.521372 0.452E-03 0.548547 0.298E-02 0.016787 0.781E-04 6013.3198 67 -193.521363 0.445E-03 0.548321 0.295E-02 0.016790 0.770E-04 6048.1210 68 -193.521336 0.439E-03 0.547954 0.293E-02 0.016791 0.758E-04 6110.2328 69 -193.521307 0.434E-03 0.547725 0.289E-02 0.016787 0.748E-04 6195.3192 70 -193.521221 0.436E-03 0.547133 0.291E-02 0.016775 0.748E-04 6215.3382 71 -193.521176 0.432E-03 0.546910 0.288E-02 0.016766 0.743E-04 6319.8784 72 -193.521145 0.427E-03 0.546812 0.284E-02 0.016758 0.737E-04 6338.1844 73 -193.521158 0.420E-03 0.546945 0.281E-02 0.016761 0.725E-04 6374.6246 74 -193.521093 0.420E-03 0.546463 0.281E-02 0.016754 0.719E-04 6484.3883 75 -193.521115 0.415E-03 0.546673 0.278E-02 0.016756 0.710E-04 6518.4064 76 -193.521059 0.413E-03 0.546284 0.277E-02 0.016748 0.705E-04 6557.0180 77 -193.520971 0.417E-03 0.545782 0.278E-02 0.016731 0.716E-04 6666.0141 78 -193.520956 0.412E-03 0.545908 0.275E-02 0.016724 0.710E-04 6739.9653 79 -193.520940 0.407E-03 0.545862 0.272E-02 0.016719 0.703E-04 6751.2872 80 -193.520935 0.402E-03 0.545860 0.268E-02 0.016717 0.694E-04 6851.7613 81 -193.520920 0.397E-03 0.545779 0.265E-02 0.016715 0.686E-04 6898.5614 82 -193.520857 0.397E-03 0.545350 0.265E-02 0.016706 0.683E-04 6967.4667 83 -193.520847 0.393E-03 0.545151 0.263E-02 0.016708 0.675E-04 6987.5854 84 -193.520790 0.392E-03 0.544828 0.262E-02 0.016698 0.675E-04 7057.2209 85 -193.520802 0.388E-03 0.544922 0.259E-02 0.016699 0.667E-04 7107.5526 86 -193.520862 0.388E-03 0.545318 0.259E-02 0.016709 0.667E-04 7174.9841 87 -193.520864 0.383E-03 0.545401 0.256E-02 0.016709 0.659E-04 7255.1954 88 -193.520906 0.381E-03 0.545526 0.253E-02 0.016720 0.660E-04 7267.6294 89 -193.520951 0.379E-03 0.545776 0.251E-02 0.016728 0.657E-04 7326.8425 90 -193.520953 0.374E-03 0.545732 0.249E-02 0.016730 0.650E-04 7344.5246 91 -193.520939 0.370E-03 0.545726 0.246E-02 0.016726 0.644E-04 7440.9187 92 -193.520931 0.367E-03 0.545746 0.243E-02 0.016722 0.638E-04 7487.1986 93 -193.520965 0.364E-03 0.545940 0.241E-02 0.016728 0.634E-04 7540.9687 94 -193.520947 0.361E-03 0.545745 0.240E-02 0.016728 0.627E-04 7563.3887 95 -193.520964 0.357E-03 0.545842 0.237E-02 0.016730 0.621E-04 7579.6052 96 -193.520944 0.354E-03 0.545794 0.235E-02 0.016725 0.616E-04 7639.5141 97 -193.520952 0.350E-03 0.545801 0.232E-02 0.016727 0.610E-04 7720.9414 98 -193.520925 0.348E-03 0.545684 0.230E-02 0.016721 0.606E-04 7750.4668 99 -193.520914 0.344E-03 0.545634 0.228E-02 0.016720 0.600E-04 7753.3886 100 -193.520941 0.342E-03 0.545789 0.226E-02 0.016724 0.595E-04 7789.0088 101 -193.520939 0.339E-03 0.545921 0.224E-02 0.016720 0.590E-04 7817.4155 102 -193.520924 0.336E-03 0.545802 0.222E-02 0.016718 0.585E-04 7819.6316 103 -193.520948 0.333E-03 0.546095 0.222E-02 0.016718 0.579E-04 7919.2401 104 -193.520913 0.332E-03 0.545945 0.221E-02 0.016711 0.579E-04 8013.4731 105 -193.520947 0.323E-03 0.546177 0.215E-02 0.016714 0.560E-04 8098.2601 106 -193.520944 0.320E-03 0.546075 0.213E-02 0.016716 0.555E-04 8111.9394 107 -193.520938 0.317E-03 0.546160 0.211E-02 0.016712 0.551E-04 8132.3849 108 -193.520951 0.314E-03 0.546195 0.209E-02 0.016716 0.547E-04 8146.2558 109 -193.520934 0.312E-03 0.546068 0.208E-02 0.016713 0.542E-04 8172.3820 110 -193.520913 0.310E-03 0.545860 0.207E-02 0.016711 0.538E-04 8216.7264 111 -193.521002 0.320E-03 0.546351 0.211E-02 0.016728 0.559E-04 8280.1178 112 -193.520995 0.317E-03 0.546327 0.209E-02 0.016726 0.554E-04 8307.1000 113 -193.520991 0.314E-03 0.546287 0.207E-02 0.016725 0.549E-04 8359.2671 114 -193.520990 0.311E-03 0.546351 0.205E-02 0.016723 0.545E-04 8436.4022 115 -193.520992 0.308E-03 0.546401 0.204E-02 0.016722 0.540E-04 8476.4676 116 -193.520963 0.307E-03 0.546302 0.202E-02 0.016716 0.539E-04 8484.1026 117 -193.520916 0.308E-03 0.545997 0.203E-02 0.016709 0.539E-04 8501.6622 118 -193.520897 0.306E-03 0.545911 0.201E-02 0.016705 0.536E-04 8532.8141 119 -193.520904 0.309E-03 0.545969 0.201E-02 0.016707 0.546E-04 8551.1300 120 -193.520900 0.306E-03 0.545974 0.199E-02 0.016707 0.541E-04 8642.2484 121 -193.520908 0.304E-03 0.546073 0.198E-02 0.016706 0.537E-04 8657.3632 122 -193.520922 0.301E-03 0.546247 0.197E-02 0.016706 0.532E-04 8707.5370 123 -193.520983 0.305E-03 0.546603 0.199E-02 0.016717 0.538E-04 8794.4255 124 -193.521002 0.303E-03 0.546798 0.198E-02 0.016717 0.534E-04 8888.0890 125 -193.521024 0.302E-03 0.546828 0.196E-02 0.016724 0.534E-04 8950.8175 126 -193.521072 0.303E-03 0.547152 0.197E-02 0.016731 0.535E-04 9034.3369 127 -193.521095 0.302E-03 0.547306 0.196E-02 0.016734 0.531E-04 9056.2471 128 -193.521056 0.302E-03 0.547045 0.197E-02 0.016728 0.530E-04 9119.2430 129 -193.521103 0.297E-03 0.547370 0.194E-02 0.016734 0.522E-04 9141.4045 130 -193.521078 0.296E-03 0.547146 0.193E-02 0.016732 0.518E-04 9146.3870 131 -193.521052 0.295E-03 0.547030 0.192E-02 0.016726 0.517E-04 9202.9940 132 -193.521068 0.293E-03 0.547103 0.191E-02 0.016730 0.514E-04 9223.5809 133 -193.521088 0.291E-03 0.547296 0.190E-02 0.016732 0.510E-04 9236.5956 134 -193.521079 0.289E-03 0.547175 0.189E-02 0.016732 0.507E-04 9275.1731 135 -193.521119 0.290E-03 0.547413 0.189E-02 0.016739 0.507E-04 9306.3580 136 -193.521136 0.288E-03 0.547482 0.188E-02 0.016742 0.505E-04 9336.1935 137 -193.521121 0.286E-03 0.547316 0.188E-02 0.016742 0.501E-04 9421.2073 138 -193.521114 0.284E-03 0.547241 0.186E-02 0.016741 0.498E-04 9467.8598 139 -193.521122 0.282E-03 0.547293 0.185E-02 0.016742 0.494E-04 9485.5316 140 -193.521121 0.280E-03 0.547201 0.184E-02 0.016745 0.491E-04 9498.4977 141 -193.521088 0.280E-03 0.546979 0.184E-02 0.016740 0.490E-04 9544.7064 142 -193.521089 0.278E-03 0.547009 0.183E-02 0.016739 0.487E-04 9576.2856 143 -193.521091 0.274E-03 0.547062 0.179E-02 0.016738 0.481E-04 9633.8682 144 -193.521064 0.274E-03 0.546910 0.179E-02 0.016734 0.480E-04 9661.0356 145 -193.521041 0.273E-03 0.546762 0.178E-02 0.016730 0.478E-04 9682.9832 146 -193.521041 0.271E-03 0.546723 0.177E-02 0.016731 0.474E-04 9721.7511 147 -193.521056 0.269E-03 0.546782 0.176E-02 0.016735 0.473E-04 9797.2803 148 -193.521049 0.268E-03 0.546687 0.175E-02 0.016735 0.470E-04 9824.8731 149 -193.521011 0.269E-03 0.546396 0.176E-02 0.016731 0.469E-04 9883.4169 150 -193.521045 0.269E-03 0.546625 0.177E-02 0.016736 0.469E-04 9897.3610 151 -193.521034 0.267E-03 0.546508 0.176E-02 0.016735 0.466E-04 9924.5595 152 -193.521026 0.266E-03 0.546458 0.175E-02 0.016734 0.463E-04 10003.0541 153 -193.521009 0.264E-03 0.546367 0.174E-02 0.016731 0.461E-04 10054.8712 154 -193.521014 0.263E-03 0.546434 0.173E-02 0.016732 0.458E-04 10119.2416 155 -193.521018 0.261E-03 0.546405 0.172E-02 0.016734 0.455E-04 10187.9040 156 -193.521027 0.263E-03 0.546536 0.172E-02 0.016733 0.457E-04 10214.7209 157 -193.521018 0.262E-03 0.546481 0.171E-02 0.016731 0.455E-04 10247.2372 158 -193.520981 0.263E-03 0.546253 0.172E-02 0.016725 0.456E-04 10271.4636 159 -193.521011 0.263E-03 0.546476 0.172E-02 0.016729 0.455E-04 10323.1325 160 -193.521037 0.262E-03 0.546657 0.172E-02 0.016733 0.454E-04 10367.8813 161 -193.521013 0.262E-03 0.546498 0.172E-02 0.016729 0.453E-04 10388.3535 162 -193.521015 0.260E-03 0.546579 0.171E-02 0.016728 0.450E-04 10405.9898 163 -193.520992 0.260E-03 0.546387 0.171E-02 0.016725 0.448E-04 10473.8923 164 -193.521007 0.258E-03 0.546430 0.170E-02 0.016729 0.447E-04 10482.4442 165 -193.521021 0.257E-03 0.546546 0.169E-02 0.016731 0.445E-04 10544.4774 166 -193.520998 0.257E-03 0.546383 0.169E-02 0.016728 0.443E-04 10551.8348 167 -193.521015 0.256E-03 0.546442 0.168E-02 0.016731 0.442E-04 10586.9069 168 -193.521008 0.254E-03 0.546369 0.167E-02 0.016731 0.439E-04 10613.9908 169 -193.521026 0.253E-03 0.546490 0.166E-02 0.016734 0.439E-04 10672.9770 170 -193.521039 0.251E-03 0.546537 0.165E-02 0.016737 0.437E-04 10737.0410 171 -193.521048 0.250E-03 0.546569 0.164E-02 0.016739 0.436E-04 10770.6085 172 -193.521040 0.249E-03 0.546506 0.163E-02 0.016738 0.433E-04 10834.9538 173 -193.521017 0.248E-03 0.546331 0.163E-02 0.016735 0.432E-04 10852.0780 174 -193.521018 0.247E-03 0.546379 0.162E-02 0.016734 0.429E-04 10895.1764 175 -193.520989 0.247E-03 0.546205 0.162E-02 0.016729 0.430E-04 10963.3208 176 -193.521003 0.246E-03 0.546339 0.162E-02 0.016730 0.428E-04 10982.1717 177 -193.520984 0.245E-03 0.546264 0.161E-02 0.016726 0.427E-04 11028.2553 178 -193.521009 0.245E-03 0.546454 0.161E-02 0.016730 0.426E-04 11034.7220 179 -193.521030 0.245E-03 0.546549 0.160E-02 0.016734 0.426E-04 11048.5915 180 -193.521035 0.244E-03 0.546598 0.160E-02 0.016735 0.423E-04 11068.3609 181 -193.521043 0.242E-03 0.546626 0.159E-02 0.016737 0.421E-04 11131.5155 182 -193.521047 0.241E-03 0.546662 0.158E-02 0.016737 0.419E-04 11189.5553 183 -193.521020 0.238E-03 0.546552 0.156E-02 0.016731 0.415E-04 11198.4699 184 -193.521003 0.238E-03 0.546428 0.156E-02 0.016728 0.414E-04 11210.6303 185 -193.521023 0.237E-03 0.546449 0.155E-02 0.016735 0.416E-04 11224.1942 186 -193.521011 0.236E-03 0.546376 0.154E-02 0.016733 0.414E-04 11257.6651 187 -193.521026 0.235E-03 0.546414 0.153E-02 0.016737 0.414E-04 11277.7090 188 -193.521040 0.235E-03 0.546514 0.153E-02 0.016740 0.413E-04 11308.8215 189 -193.521034 0.233E-03 0.546514 0.152E-02 0.016738 0.411E-04 11358.1550 190 -193.521051 0.233E-03 0.546635 0.152E-02 0.016740 0.409E-04 11403.6429 191 -193.521047 0.232E-03 0.546648 0.151E-02 0.016739 0.407E-04 11444.0035 192 -193.521050 0.230E-03 0.546661 0.150E-02 0.016740 0.405E-04 11475.8873 193 -193.521055 0.229E-03 0.546673 0.149E-02 0.016741 0.403E-04 11501.8680 194 -193.521043 0.228E-03 0.546578 0.149E-02 0.016739 0.401E-04 11562.8549 195 -193.521020 0.227E-03 0.546421 0.148E-02 0.016736 0.400E-04 11587.9637 196 -193.521011 0.226E-03 0.546415 0.147E-02 0.016734 0.398E-04 11612.7168 197 -193.521022 0.225E-03 0.546429 0.146E-02 0.016737 0.397E-04 11647.6119 198 -193.520998 0.225E-03 0.546238 0.147E-02 0.016734 0.396E-04 11681.6950 199 -193.520982 0.225E-03 0.546170 0.146E-02 0.016730 0.396E-04 11694.0248 200 -193.520986 0.224E-03 0.546182 0.145E-02 0.016731 0.394E-04 11700.5809 201 -193.520979 0.223E-03 0.546152 0.145E-02 0.016730 0.392E-04 11737.2542 202 -193.520968 0.222E-03 0.546093 0.144E-02 0.016728 0.391E-04 11752.7566 203 -193.520944 0.222E-03 0.545934 0.144E-02 0.016724 0.391E-04 11783.5536 204 -193.520938 0.221E-03 0.545876 0.144E-02 0.016724 0.389E-04 11791.4002 205 -193.520928 0.220E-03 0.545793 0.143E-02 0.016722 0.387E-04 11815.5261 206 -193.520921 0.219E-03 0.545779 0.143E-02 0.016721 0.386E-04 11837.5637 207 -193.520929 0.218E-03 0.545874 0.142E-02 0.016721 0.384E-04 11888.2042 208 -193.520908 0.218E-03 0.545806 0.142E-02 0.016715 0.385E-04 11903.3263 209 -193.520937 0.219E-03 0.546018 0.143E-02 0.016719 0.385E-04 11918.9128 210 -193.520906 0.220E-03 0.545817 0.142E-02 0.016715 0.388E-04 11935.0948 211 -193.520905 0.219E-03 0.545795 0.142E-02 0.016715 0.387E-04 11940.1458 212 -193.520915 0.219E-03 0.545860 0.141E-02 0.016716 0.385E-04 11959.2916 213 -193.520896 0.218E-03 0.545729 0.141E-02 0.016713 0.384E-04 11983.6310 214 -193.520911 0.218E-03 0.545807 0.141E-02 0.016716 0.383E-04 12016.3087 215 -193.520923 0.217E-03 0.545912 0.140E-02 0.016718 0.382E-04 12058.6805 216 -193.520947 0.217E-03 0.546006 0.140E-02 0.016724 0.386E-04 12086.4986 217 -193.520959 0.217E-03 0.546134 0.140E-02 0.016725 0.384E-04 12109.8744 218 -193.520968 0.216E-03 0.546195 0.139E-02 0.016726 0.382E-04 12151.0811 219 -193.521016 0.220E-03 0.546439 0.141E-02 0.016735 0.392E-04 12165.4295 220 -193.521027 0.220E-03 0.546534 0.141E-02 0.016736 0.390E-04 12185.4574 221 -193.521020 0.219E-03 0.546529 0.140E-02 0.016734 0.389E-04 12219.9666 222 -193.521016 0.218E-03 0.546510 0.139E-02 0.016734 0.387E-04 12241.9118 223 -193.521007 0.217E-03 0.546452 0.139E-02 0.016732 0.386E-04 12253.0724 224 -193.520990 0.217E-03 0.546363 0.139E-02 0.016729 0.385E-04 12301.7551 225 -193.520987 0.216E-03 0.546330 0.138E-02 0.016729 0.384E-04 12307.0674 226 -193.520995 0.215E-03 0.546356 0.137E-02 0.016730 0.383E-04 12346.1402 227 -193.520970 0.212E-03 0.546206 0.135E-02 0.016727 0.378E-04 12374.2038 228 -193.520952 0.212E-03 0.546089 0.135E-02 0.016724 0.377E-04 12411.1388 229 -193.520923 0.213E-03 0.545888 0.136E-02 0.016720 0.378E-04 12445.6803 230 -193.520938 0.212E-03 0.545985 0.136E-02 0.016722 0.377E-04 12469.7666 231 -193.520945 0.212E-03 0.546000 0.135E-02 0.016725 0.376E-04 12501.9165 232 -193.520942 0.211E-03 0.546008 0.135E-02 0.016723 0.375E-04 12529.0459 233 -193.520930 0.210E-03 0.545920 0.135E-02 0.016722 0.374E-04 12537.1751 234 -193.520932 0.209E-03 0.545957 0.134E-02 0.016722 0.372E-04 12565.8284 235 -193.520933 0.208E-03 0.545962 0.133E-02 0.016722 0.370E-04 12590.0802 236 -193.520929 0.207E-03 0.545922 0.133E-02 0.016722 0.369E-04 12611.0908 237 -193.520923 0.207E-03 0.545924 0.132E-02 0.016720 0.368E-04 12629.3020 238 -193.520914 0.206E-03 0.545860 0.132E-02 0.016719 0.366E-04 12635.9490 239 -193.520912 0.205E-03 0.545854 0.131E-02 0.016718 0.365E-04 12656.4355 240 -193.520902 0.205E-03 0.545829 0.131E-02 0.016716 0.364E-04 12671.5749 241 -193.520914 0.204E-03 0.545916 0.131E-02 0.016717 0.363E-04 12695.1788 242 -193.520911 0.203E-03 0.545896 0.130E-02 0.016717 0.361E-04 12722.2365 243 -193.520902 0.203E-03 0.545835 0.130E-02 0.016716 0.360E-04 12734.8942 244 -193.520921 0.204E-03 0.545998 0.130E-02 0.016717 0.365E-04 12771.7531 245 -193.520927 0.204E-03 0.546062 0.130E-02 0.016718 0.363E-04 12793.9293 246 -193.520927 0.203E-03 0.546076 0.129E-02 0.016717 0.362E-04 12800.8155 247 -193.520920 0.202E-03 0.546030 0.129E-02 0.016716 0.361E-04 12824.0216 248 -193.520936 0.202E-03 0.546159 0.129E-02 0.016718 0.360E-04 12857.9911 249 -193.520946 0.201E-03 0.546152 0.128E-02 0.016722 0.360E-04 12865.4522 250 -193.520951 0.201E-03 0.546199 0.128E-02 0.016722 0.359E-04 12889.9085 251 -193.520940 0.200E-03 0.546151 0.127E-02 0.016720 0.358E-04 12931.2163 252 -193.520937 0.199E-03 0.546121 0.127E-02 0.016719 0.357E-04 12948.3063 253 -193.520953 0.199E-03 0.546255 0.127E-02 0.016721 0.356E-04 12972.2650 254 -193.520951 0.199E-03 0.546236 0.127E-02 0.016721 0.355E-04 12995.3206 255 -193.520943 0.198E-03 0.546226 0.126E-02 0.016719 0.354E-04 13021.7813 256 -193.520948 0.197E-03 0.546207 0.126E-02 0.016721 0.353E-04 13044.6535 257 -193.520932 0.197E-03 0.546150 0.125E-02 0.016717 0.354E-04 13064.1811 258 -193.520943 0.197E-03 0.546265 0.125E-02 0.016718 0.352E-04 13099.9190 259 -193.520952 0.196E-03 0.546305 0.125E-02 0.016720 0.351E-04 13126.2367 260 -193.520968 0.196E-03 0.546367 0.125E-02 0.016723 0.352E-04 13155.8882 261 -193.520988 0.196E-03 0.546524 0.125E-02 0.016726 0.351E-04 13173.0756 262 -193.520984 0.195E-03 0.546515 0.125E-02 0.016725 0.350E-04 13179.6581 263 -193.521000 0.195E-03 0.546615 0.125E-02 0.016728 0.350E-04 13203.2229 264 -193.520995 0.195E-03 0.546557 0.124E-02 0.016727 0.349E-04 13240.9580 265 -193.521006 0.193E-03 0.546668 0.124E-02 0.016729 0.346E-04 13262.4283 266 -193.521025 0.194E-03 0.546798 0.124E-02 0.016732 0.346E-04 13296.4872 267 -193.521025 0.193E-03 0.546800 0.123E-02 0.016732 0.345E-04 13321.5268 268 -193.521011 0.193E-03 0.546723 0.123E-02 0.016729 0.344E-04 13344.2276 269 -193.521011 0.192E-03 0.546713 0.123E-02 0.016730 0.343E-04 13361.2151 270 -193.521003 0.191E-03 0.546671 0.122E-02 0.016728 0.342E-04 13385.8939 271 -193.520999 0.191E-03 0.546642 0.122E-02 0.016727 0.341E-04 13418.3387 272 -193.521004 0.190E-03 0.546670 0.121E-02 0.016728 0.340E-04 13441.7092 273 -193.520990 0.190E-03 0.546608 0.121E-02 0.016725 0.340E-04 13448.5608 274 -193.520990 0.189E-03 0.546592 0.121E-02 0.016726 0.339E-04 13457.6953 275 -193.521001 0.189E-03 0.546652 0.120E-02 0.016728 0.338E-04 13485.2964 276 -193.520987 0.189E-03 0.546599 0.120E-02 0.016725 0.338E-04 13510.7142 277 -193.521006 0.189E-03 0.546724 0.120E-02 0.016728 0.338E-04 13537.7116 278 -193.521004 0.188E-03 0.546757 0.120E-02 0.016727 0.337E-04 13552.6339 279 -193.521019 0.188E-03 0.546841 0.120E-02 0.016730 0.337E-04 13570.0550 280 -193.521017 0.188E-03 0.546847 0.119E-02 0.016729 0.336E-04 13604.0914 281 -193.521038 0.183E-03 0.547057 0.116E-02 0.016729 0.329E-04 13619.9836 282 -193.521026 0.182E-03 0.546994 0.116E-02 0.016727 0.328E-04 13630.7965 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.672772986021755E-002 ------- .. >>>>> [ RES MEM : 6.794964 GB ] [ VIRT MEM : 18.537334 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21160.252862 s ] [ CPU TIME: 2677473.277539 s ] <<<<< .. * Number of generators 5242864 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 6.794964 GB ] [ VIRT MEM : 18.537334 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21160.355678 s ] [ CPU TIME: 2677473.380212 s ] <<<<< .. * Number of selectors 5242864 * pt2_n_tasks_max 525 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8715723473573617 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.42816650 # PT2 -0.09286329 0.00018179 # rPT2 -0.09133546 0.00017880 # # E+PT2 -193.52102979 0.00018179 # E+rPT2 -193.51950195 0.00017880 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 5.050603324586588E-003 E = -193.428166497966 Variance = 0.547016903623806 +/- 1.157902468384257E-003 PT norm = 0.129335725382500 +/- 1.265080344334723E-004 PT2 = -9.286329141844858E-002 +/- 1.817909327220882E-004 rPT2 = -9.133545657421548E-002 +/- 1.788000143824948E-004 E+PT2 = -193.521029789384 +/- 1.817909327220882E-004 E+rPT2 = -193.519501954540 +/- 1.788000143824948E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -762.908467246591 Vee = 219.381997636814 Vecp = 0.000000000000000E+000 T = 193.208287134767 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0966 -193.54421310 -0.1007 -193.55463437 -0.1062 -193.55110554 -0.1124 -193.55396911 -0.1313 -193.55016626 -0.1720 -193.54363624 -0.2247 -193.54164671 =========== =================== * Number of unique alpha determinants 481544 * Number of unique beta determinants 481719 .. >>>>> [ RES MEM : 7.496243 GB ] [ VIRT MEM : 20.405838 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21256.558000 s ] [ CPU TIME: 2688289.343337 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10485760 * Number of threads for diagonalization 128 * Memory(Gb) 17.21615481376648 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -193.4281664980 0.005051 0.160E-02 1 -193.4354222340 0.005542 0.890E-04 2 -193.4355323713 0.005391 0.613E-05 3 -193.4355511909 0.005337 0.886E-06 4 -193.4355534997 0.005316 0.118E-06 5 -193.4355537977 0.005303 0.169E-07 6 -193.4355538419 0.005295 0.267E-08 7 -193.4355538487 0.005292 0.407E-09 8 -193.4355538498 0.005291 0.522E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 17.410362 GB ] [ VIRT MEM : 34.388420 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21910.050279 s ] [ CPU TIME: 2764493.051137 s ] <<<<< .. .. >>>>> [ RES MEM : 7.332180 GB ] [ VIRT MEM : 20.208714 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21910.978835 s ] [ CPU TIME: 2764503.317345 s ] <<<<< .. * Energy of state 1 -193.4355538497940 * S^2 of state 1 0.5291468201969254E-02 * Saved determinants 10485760 .. >>>>> [ RES MEM : 7.322910 GB ] [ VIRT MEM : 20.208714 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21963.398067 s ] [ CPU TIME: 2765095.871526 s ] <<<<< .. * Number of generators 10485748 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 7.121738 GB ] [ VIRT MEM : 19.151619 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21966.632285 s ] [ CPU TIME: 2765308.842426 s ] <<<<< .. * Number of selectors 10485748 * pt2_n_tasks_max 638 * PT2 Energy denominator -193.4355538497940 .. >>>>> [ RES MEM : 8.068645 GB ] [ VIRT MEM : 20.147560 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21970.920742 s ] [ CPU TIME: 2765776.597090 s ] <<<<< .. * Number of generators 10485748 * Number of comb teeth 100 .. >>>>> [ RES MEM : 7.987232 GB ] [ VIRT MEM : 20.061615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21971.106231 s ] [ CPU TIME: 2765776.782449 s ] <<<<< .. * Number of selectors 10485748 * pt2_n_tasks_max 638 * Number of tasks 12373635 * Number of fragmented tasks 41601 * Number of threads for PT2 128 * Memory (Gb) 41.96699897930026 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -193.520902 0.111E-02 0.515624 0.112E-01 0.015016 0.996E-04 308.8555 4 -193.521255 0.863E-03 0.514772 0.758E-02 0.015140 0.158E-03 353.6313 5 -193.521554 0.727E-03 0.516617 0.606E-02 0.015197 0.134E-03 403.8515 6 -193.521716 0.611E-03 0.517393 0.496E-02 0.015237 0.116E-03 456.1203 7 -193.521721 0.512E-03 0.515757 0.449E-02 0.015275 0.105E-03 481.5504 8 -193.522337 0.772E-03 0.520729 0.636E-02 0.015357 0.127E-03 538.0467 9 -193.522288 0.679E-03 0.520013 0.563E-02 0.015358 0.111E-03 587.6771 11 -193.521763 0.655E-03 0.516204 0.526E-02 0.015277 0.107E-03 597.0817 12 -193.521976 0.638E-03 0.518095 0.517E-02 0.015304 0.103E-03 624.6547 13 -193.522291 0.668E-03 0.520479 0.534E-02 0.015338 0.101E-03 664.7506 14 -193.522315 0.618E-03 0.520483 0.493E-02 0.015341 0.929E-04 686.8882 15 -193.522640 0.663E-03 0.523250 0.538E-02 0.015376 0.936E-04 730.6122 16 -193.522718 0.625E-03 0.523713 0.505E-02 0.015391 0.887E-04 731.7884 17 -193.523153 0.734E-03 0.525852 0.521E-02 0.015474 0.119E-03 745.6534 18 -193.523489 0.771E-03 0.527995 0.537E-02 0.015528 0.125E-03 776.5013 19 -193.523196 0.785E-03 0.525984 0.543E-02 0.015481 0.128E-03 798.6466 20 -193.523155 0.745E-03 0.525656 0.516E-02 0.015475 0.121E-03 837.4073 21 -193.523046 0.717E-03 0.524760 0.499E-02 0.015460 0.116E-03 842.4630 22 -193.522717 0.760E-03 0.522694 0.519E-02 0.015404 0.125E-03 870.2609 23 -193.522957 0.765E-03 0.524133 0.517E-02 0.015445 0.126E-03 894.6292 24 -193.522787 0.752E-03 0.522665 0.516E-02 0.015429 0.122E-03 920.3324 25 -193.522697 0.727E-03 0.522322 0.496E-02 0.015405 0.119E-03 931.8125 26 -193.522630 0.701E-03 0.522062 0.477E-02 0.015389 0.116E-03 938.1978 27 -193.522776 0.691E-03 0.522748 0.464E-02 0.015419 0.116E-03 976.6467 28 -193.522820 0.667E-03 0.523241 0.450E-02 0.015419 0.111E-03 1007.7539 29 -193.522723 0.650E-03 0.522632 0.439E-02 0.015404 0.109E-03 1045.6453 30 -193.522749 0.629E-03 0.522849 0.425E-02 0.015402 0.105E-03 1074.6286 31 -193.522704 0.610E-03 0.522742 0.411E-02 0.015388 0.103E-03 1111.0399 32 -193.522823 0.602E-03 0.523846 0.413E-02 0.015401 0.100E-03 1117.3632 33 -193.522894 0.588E-03 0.524287 0.403E-02 0.015412 0.979E-04 1126.5900 34 -193.522997 0.579E-03 0.525111 0.399E-02 0.015426 0.960E-04 1166.3974 35 -193.522912 0.569E-03 0.524713 0.390E-02 0.015407 0.951E-04 1183.2152 36 -193.523000 0.560E-03 0.525001 0.380E-02 0.015429 0.949E-04 1203.5175 37 -193.523007 0.547E-03 0.524823 0.370E-02 0.015434 0.936E-04 1221.6073 38 -193.523050 0.534E-03 0.525103 0.361E-02 0.015442 0.914E-04 1237.9684 39 -193.523078 0.521E-03 0.525067 0.352E-02 0.015452 0.896E-04 1252.2927 40 -193.523045 0.508E-03 0.524909 0.343E-02 0.015445 0.876E-04 1262.7686 41 -193.522948 0.505E-03 0.524169 0.343E-02 0.015432 0.865E-04 1295.9174 42 -193.523011 0.497E-03 0.524538 0.337E-02 0.015443 0.851E-04 1316.7465 43 -193.522946 0.490E-03 0.524146 0.331E-02 0.015430 0.841E-04 1348.0853 44 -193.522985 0.481E-03 0.524567 0.327E-02 0.015431 0.824E-04 1367.7918 46 -193.522899 0.464E-03 0.523989 0.315E-02 0.015416 0.797E-04 1380.6679 47 -193.522752 0.477E-03 0.522915 0.326E-02 0.015396 0.805E-04 1408.1280 48 -193.522719 0.468E-03 0.522673 0.320E-02 0.015390 0.790E-04 1426.2455 49 -193.522705 0.459E-03 0.522544 0.314E-02 0.015389 0.774E-04 1430.0228 50 -193.522848 0.472E-03 0.523498 0.322E-02 0.015410 0.788E-04 1454.8991 51 -193.522782 0.467E-03 0.523152 0.318E-02 0.015396 0.786E-04 1470.9291 52 -193.522773 0.461E-03 0.522811 0.313E-02 0.015403 0.777E-04 1497.0267 53 -193.522879 0.464E-03 0.523344 0.312E-02 0.015426 0.796E-04 1509.2892 54 -193.523026 0.479E-03 0.524277 0.320E-02 0.015450 0.817E-04 1510.3378 55 -193.523019 0.470E-03 0.524402 0.315E-02 0.015445 0.804E-04 1550.6167 58 -193.522915 0.452E-03 0.523688 0.303E-02 0.015432 0.768E-04 1567.6194 59 -193.522914 0.444E-03 0.523557 0.298E-02 0.015435 0.755E-04 1574.5199 60 -193.522969 0.440E-03 0.523770 0.294E-02 0.015446 0.752E-04 1577.8390 61 -193.522982 0.433E-03 0.524093 0.289E-02 0.015440 0.744E-04 1602.5313 62 -193.523030 0.428E-03 0.524347 0.285E-02 0.015448 0.737E-04 1607.7253 63 -193.523009 0.422E-03 0.524154 0.281E-02 0.015446 0.725E-04 1629.8780 65 -193.522995 0.409E-03 0.524242 0.273E-02 0.015438 0.706E-04 1638.1469 67 -193.522957 0.398E-03 0.524103 0.265E-02 0.015428 0.688E-04 1649.5053 68 -193.523027 0.398E-03 0.524730 0.269E-02 0.015436 0.682E-04 1675.4842 69 -193.523002 0.393E-03 0.524591 0.265E-02 0.015432 0.673E-04 1684.0045 70 -193.523053 0.391E-03 0.524857 0.263E-02 0.015441 0.669E-04 1704.6378 71 -193.523019 0.387E-03 0.524635 0.260E-02 0.015435 0.662E-04 1731.3823 74 -193.522889 0.386E-03 0.523835 0.259E-02 0.015412 0.656E-04 1754.6045 75 -193.522942 0.384E-03 0.524167 0.258E-02 0.015420 0.652E-04 1758.7226 76 -193.522918 0.380E-03 0.524063 0.255E-02 0.015415 0.645E-04 1772.5819 77 -193.522881 0.377E-03 0.523891 0.252E-02 0.015408 0.641E-04 1791.1231 78 -193.522896 0.372E-03 0.523999 0.249E-02 0.015410 0.633E-04 1811.1189 79 -193.522872 0.368E-03 0.523956 0.246E-02 0.015404 0.628E-04 1823.5444 80 -193.522887 0.364E-03 0.524096 0.243E-02 0.015405 0.620E-04 1845.9163 81 -193.522884 0.359E-03 0.524139 0.240E-02 0.015402 0.613E-04 1857.3586 82 -193.522868 0.355E-03 0.524125 0.237E-02 0.015397 0.607E-04 1863.2358 83 -193.522852 0.351E-03 0.524042 0.234E-02 0.015394 0.601E-04 1877.2612 84 -193.522809 0.350E-03 0.523738 0.233E-02 0.015387 0.597E-04 1900.7599 86 -193.522725 0.343E-03 0.523251 0.228E-02 0.015371 0.586E-04 1936.9264 87 -193.522685 0.341E-03 0.523032 0.227E-02 0.015363 0.585E-04 1949.4872 89 -193.522767 0.339E-03 0.523391 0.224E-02 0.015381 0.587E-04 1954.6765 90 -193.522733 0.337E-03 0.523110 0.223E-02 0.015377 0.581E-04 1955.8412 91 -193.522718 0.334E-03 0.523106 0.221E-02 0.015372 0.577E-04 1994.4837 93 -193.522690 0.331E-03 0.522953 0.219E-02 0.015367 0.572E-04 2006.1550 95 -193.522682 0.330E-03 0.522905 0.218E-02 0.015367 0.568E-04 2024.8143 96 -193.522708 0.328E-03 0.523051 0.217E-02 0.015372 0.564E-04 2034.7791 97 -193.522676 0.326E-03 0.522910 0.215E-02 0.015364 0.563E-04 2056.2064 98 -193.522668 0.323E-03 0.522898 0.213E-02 0.015362 0.558E-04 2063.4422 100 -193.522690 0.318E-03 0.522938 0.209E-02 0.015369 0.551E-04 2073.8520 101 -193.522642 0.318E-03 0.522768 0.208E-02 0.015358 0.557E-04 2077.6561 103 -193.522611 0.313E-03 0.522524 0.204E-02 0.015354 0.547E-04 2100.5962 104 -193.522635 0.311E-03 0.522710 0.203E-02 0.015357 0.543E-04 2128.0834 105 -193.522739 0.325E-03 0.523194 0.207E-02 0.015379 0.580E-04 2161.1976 110 -193.522689 0.316E-03 0.523006 0.201E-02 0.015367 0.562E-04 2194.4034 112 -193.522750 0.315E-03 0.523477 0.202E-02 0.015375 0.559E-04 2209.7267 114 -193.522824 0.316E-03 0.523776 0.201E-02 0.015394 0.564E-04 2219.2047 115 -193.522817 0.314E-03 0.523781 0.199E-02 0.015392 0.560E-04 2231.3565 116 -193.522854 0.313E-03 0.524047 0.199E-02 0.015397 0.557E-04 2234.6325 117 -193.522812 0.313E-03 0.523780 0.199E-02 0.015390 0.557E-04 2242.7866 118 -193.522809 0.310E-03 0.523800 0.197E-02 0.015389 0.552E-04 2244.4527 119 -193.522817 0.308E-03 0.523737 0.196E-02 0.015393 0.549E-04 2261.2712 120 -193.522766 0.309E-03 0.523447 0.196E-02 0.015384 0.552E-04 2281.9094 122 -193.522809 0.306E-03 0.523671 0.194E-02 0.015391 0.547E-04 2288.6945 123 -193.522794 0.304E-03 0.523581 0.192E-02 0.015388 0.543E-04 2305.2788 124 -193.522759 0.303E-03 0.523392 0.192E-02 0.015382 0.543E-04 2333.7048 125 -193.522741 0.301E-03 0.523266 0.191E-02 0.015379 0.539E-04 2348.7958 126 -193.522728 0.299E-03 0.523044 0.190E-02 0.015381 0.535E-04 2363.7760 127 -193.522683 0.299E-03 0.522724 0.190E-02 0.015376 0.536E-04 2366.9207 128 -193.522675 0.297E-03 0.522662 0.189E-02 0.015374 0.532E-04 2388.8363 131 -193.522650 0.291E-03 0.522537 0.186E-02 0.015370 0.521E-04 2412.4596 133 -193.522677 0.287E-03 0.522644 0.183E-02 0.015375 0.514E-04 2413.6615 134 -193.522689 0.286E-03 0.522626 0.182E-02 0.015379 0.512E-04 2424.6243 135 -193.522670 0.284E-03 0.522474 0.181E-02 0.015377 0.509E-04 2431.1616 136 -193.522676 0.282E-03 0.522556 0.180E-02 0.015378 0.505E-04 2458.1132 137 -193.522653 0.281E-03 0.522414 0.179E-02 0.015374 0.503E-04 2466.8302 138 -193.522621 0.285E-03 0.522194 0.182E-02 0.015369 0.508E-04 2478.8357 139 -193.522669 0.287E-03 0.522585 0.185E-02 0.015374 0.508E-04 2488.6125 140 -193.522667 0.285E-03 0.522539 0.184E-02 0.015374 0.504E-04 2493.0566 142 -193.522642 0.282E-03 0.522369 0.182E-02 0.015370 0.498E-04 2511.9673 143 -193.522636 0.280E-03 0.522323 0.181E-02 0.015370 0.495E-04 2524.5117 144 -193.522640 0.279E-03 0.522299 0.180E-02 0.015372 0.492E-04 2528.6240 145 -193.522641 0.277E-03 0.522281 0.179E-02 0.015372 0.488E-04 2534.5736 146 -193.522646 0.275E-03 0.522315 0.177E-02 0.015373 0.485E-04 2547.5302 147 -193.522643 0.273E-03 0.522326 0.176E-02 0.015372 0.482E-04 2559.7550 148 -193.522670 0.272E-03 0.522466 0.176E-02 0.015377 0.481E-04 2561.8847 149 -193.522653 0.270E-03 0.522402 0.174E-02 0.015373 0.479E-04 2587.2326 151 -193.522602 0.269E-03 0.522088 0.173E-02 0.015364 0.476E-04 2593.0529 152 -193.522644 0.271E-03 0.522246 0.173E-02 0.015374 0.483E-04 2607.2047 153 -193.522681 0.272E-03 0.522373 0.172E-02 0.015384 0.490E-04 2617.2653 154 -193.522660 0.271E-03 0.522279 0.171E-02 0.015379 0.489E-04 2636.2167 155 -193.522689 0.270E-03 0.522484 0.172E-02 0.015384 0.487E-04 2676.0676 158 -193.522659 0.269E-03 0.522223 0.171E-02 0.015380 0.483E-04 2677.6762 159 -193.522652 0.268E-03 0.522148 0.170E-02 0.015380 0.480E-04 2699.8621 160 -193.522643 0.266E-03 0.522074 0.170E-02 0.015379 0.477E-04 2703.4996 161 -193.522671 0.266E-03 0.522218 0.169E-02 0.015384 0.477E-04 2712.3297 163 -193.522703 0.269E-03 0.522508 0.172E-02 0.015386 0.478E-04 2731.5421 165 -193.522689 0.266E-03 0.522405 0.170E-02 0.015384 0.472E-04 2744.0141 167 -193.522689 0.263E-03 0.522457 0.168E-02 0.015382 0.467E-04 2800.7258 172 -193.522682 0.258E-03 0.522377 0.165E-02 0.015382 0.461E-04 2822.8339 175 -193.522655 0.254E-03 0.522289 0.162E-02 0.015375 0.453E-04 2846.1804 177 -193.522625 0.254E-03 0.522105 0.162E-02 0.015371 0.451E-04 2872.0242 180 -193.522636 0.254E-03 0.522188 0.162E-02 0.015372 0.450E-04 2883.2573 182 -193.522647 0.252E-03 0.522241 0.161E-02 0.015374 0.445E-04 2894.1956 183 -193.522651 0.250E-03 0.522242 0.160E-02 0.015375 0.443E-04 2901.0322 184 -193.522654 0.249E-03 0.522232 0.159E-02 0.015377 0.441E-04 2911.3538 186 -193.522635 0.248E-03 0.522079 0.158E-02 0.015374 0.441E-04 2914.2827 187 -193.522628 0.247E-03 0.522027 0.157E-02 0.015374 0.439E-04 2919.6839 188 -193.522608 0.246E-03 0.521942 0.156E-02 0.015369 0.439E-04 2929.2602 189 -193.522589 0.246E-03 0.521791 0.156E-02 0.015367 0.437E-04 2935.7002 190 -193.522590 0.244E-03 0.521819 0.155E-02 0.015367 0.435E-04 2952.4977 191 -193.522591 0.243E-03 0.521833 0.155E-02 0.015367 0.432E-04 2964.8914 193 -193.522631 0.244E-03 0.522042 0.154E-02 0.015374 0.433E-04 2970.9347 194 -193.522631 0.242E-03 0.522062 0.154E-02 0.015374 0.431E-04 2991.4508 196 -193.522654 0.242E-03 0.522253 0.154E-02 0.015377 0.430E-04 2996.4945 197 -193.522658 0.241E-03 0.522260 0.153E-02 0.015378 0.428E-04 3007.1862 198 -193.522669 0.240E-03 0.522362 0.152E-02 0.015379 0.426E-04 3019.8585 199 -193.522666 0.239E-03 0.522331 0.152E-02 0.015379 0.424E-04 3033.6930 202 -193.522681 0.233E-03 0.522341 0.148E-02 0.015383 0.415E-04 3040.5089 204 -193.522715 0.233E-03 0.522555 0.148E-02 0.015388 0.416E-04 3059.6645 207 -193.522696 0.233E-03 0.522511 0.147E-02 0.015383 0.415E-04 3074.5912 209 -193.522712 0.231E-03 0.522645 0.146E-02 0.015385 0.411E-04 3081.8630 211 -193.522722 0.229E-03 0.522659 0.144E-02 0.015388 0.408E-04 3090.4694 212 -193.522733 0.228E-03 0.522743 0.144E-02 0.015390 0.406E-04 3092.5847 213 -193.522745 0.227E-03 0.522805 0.143E-02 0.015393 0.405E-04 3107.2342 215 -193.522732 0.225E-03 0.522714 0.142E-02 0.015391 0.402E-04 3122.8178 216 -193.522718 0.223E-03 0.522593 0.141E-02 0.015390 0.398E-04 3136.6772 218 -193.522713 0.221E-03 0.522549 0.140E-02 0.015390 0.394E-04 3149.1018 219 -193.522734 0.221E-03 0.522679 0.140E-02 0.015393 0.394E-04 3150.6225 220 -193.522723 0.221E-03 0.522585 0.140E-02 0.015392 0.393E-04 3153.5439 221 -193.522716 0.220E-03 0.522560 0.139E-02 0.015390 0.391E-04 3160.3653 222 -193.522714 0.219E-03 0.522567 0.138E-02 0.015389 0.390E-04 3164.0825 223 -193.522719 0.218E-03 0.522647 0.138E-02 0.015389 0.388E-04 3183.3365 224 -193.522726 0.217E-03 0.522709 0.137E-02 0.015389 0.386E-04 3186.1820 226 -193.522714 0.215E-03 0.522632 0.136E-02 0.015388 0.385E-04 3191.8527 227 -193.522714 0.215E-03 0.522627 0.136E-02 0.015388 0.383E-04 3214.0268 229 -193.522730 0.214E-03 0.522719 0.135E-02 0.015391 0.382E-04 3222.7075 230 -193.522738 0.213E-03 0.522828 0.134E-02 0.015390 0.380E-04 3231.8398 231 -193.522755 0.212E-03 0.522923 0.134E-02 0.015393 0.380E-04 3235.7872 232 -193.522742 0.212E-03 0.522835 0.134E-02 0.015391 0.379E-04 3245.4773 234 -193.522740 0.210E-03 0.522818 0.133E-02 0.015390 0.376E-04 3255.4367 235 -193.522751 0.210E-03 0.522905 0.133E-02 0.015392 0.375E-04 3269.5591 237 -193.522791 0.210E-03 0.523053 0.132E-02 0.015401 0.378E-04 3276.7515 239 -193.522771 0.209E-03 0.522947 0.131E-02 0.015398 0.377E-04 3284.0891 240 -193.522777 0.208E-03 0.523010 0.131E-02 0.015398 0.375E-04 3306.4026 244 -193.522796 0.208E-03 0.523154 0.131E-02 0.015401 0.375E-04 3317.2459 245 -193.522776 0.208E-03 0.522998 0.131E-02 0.015398 0.374E-04 3325.1707 247 -193.522759 0.208E-03 0.522875 0.131E-02 0.015396 0.372E-04 3331.3378 248 -193.522743 0.208E-03 0.522758 0.131E-02 0.015394 0.371E-04 3342.3654 250 -193.522755 0.207E-03 0.522828 0.131E-02 0.015396 0.369E-04 3345.9698 251 -193.522744 0.207E-03 0.522777 0.131E-02 0.015394 0.368E-04 3352.6511 252 -193.522735 0.206E-03 0.522724 0.130E-02 0.015393 0.367E-04 3357.0820 253 -193.522720 0.206E-03 0.522647 0.130E-02 0.015390 0.367E-04 3364.7209 254 -193.522732 0.205E-03 0.522706 0.130E-02 0.015392 0.366E-04 3383.3100 256 -193.522745 0.204E-03 0.522779 0.129E-02 0.015394 0.364E-04 3388.6446 257 -193.522785 0.207E-03 0.523040 0.131E-02 0.015401 0.368E-04 3396.2992 258 -193.522803 0.207E-03 0.523169 0.131E-02 0.015403 0.367E-04 3410.0070 260 -193.522811 0.208E-03 0.523244 0.132E-02 0.015404 0.368E-04 3418.9459 261 -193.522823 0.208E-03 0.523281 0.131E-02 0.015407 0.368E-04 3422.0418 262 -193.522813 0.207E-03 0.523234 0.131E-02 0.015405 0.367E-04 3441.5917 266 -193.522803 0.204E-03 0.523250 0.129E-02 0.015401 0.362E-04 3468.2127 270 -193.522757 0.203E-03 0.522888 0.129E-02 0.015396 0.359E-04 3488.0718 273 -193.522746 0.202E-03 0.522810 0.128E-02 0.015394 0.357E-04 3490.0455 275 -193.522746 0.201E-03 0.522825 0.128E-02 0.015394 0.354E-04 3506.3289 277 -193.522745 0.200E-03 0.522803 0.127E-02 0.015394 0.352E-04 3519.1144 278 -193.522769 0.200E-03 0.522941 0.127E-02 0.015399 0.353E-04 3524.0064 281 -193.522748 0.199E-03 0.522824 0.126E-02 0.015395 0.351E-04 3530.4999 283 -193.522769 0.199E-03 0.522871 0.126E-02 0.015401 0.350E-04 3544.1779 287 -193.522757 0.196E-03 0.522840 0.124E-02 0.015398 0.346E-04 3551.3711 288 -193.522771 0.196E-03 0.522922 0.124E-02 0.015400 0.345E-04 3563.2401 289 -193.522759 0.196E-03 0.522857 0.124E-02 0.015398 0.345E-04 3568.3151 290 -193.522753 0.195E-03 0.522840 0.124E-02 0.015397 0.344E-04 3570.7910 291 -193.522756 0.195E-03 0.522891 0.123E-02 0.015396 0.343E-04 3587.6565 293 -193.522730 0.194E-03 0.522714 0.123E-02 0.015392 0.342E-04 3588.9383 294 -193.522737 0.194E-03 0.522774 0.123E-02 0.015393 0.341E-04 3594.5174 295 -193.522730 0.193E-03 0.522741 0.123E-02 0.015392 0.340E-04 3610.3965 297 -193.522718 0.192E-03 0.522667 0.122E-02 0.015390 0.338E-04 3633.1262 303 -193.522718 0.189E-03 0.522639 0.121E-02 0.015390 0.333E-04 3641.3142 305 -193.522747 0.189E-03 0.522870 0.120E-02 0.015394 0.331E-04 3645.2007 306 -193.522736 0.188E-03 0.522786 0.120E-02 0.015392 0.330E-04 3647.1412 307 -193.522741 0.188E-03 0.522799 0.120E-02 0.015394 0.329E-04 3666.3137 308 -193.522747 0.187E-03 0.522844 0.119E-02 0.015395 0.329E-04 3668.5945 309 -193.522752 0.187E-03 0.522869 0.119E-02 0.015396 0.328E-04 3675.4083 311 -193.522738 0.186E-03 0.522750 0.119E-02 0.015394 0.326E-04 3679.7227 312 -193.522717 0.186E-03 0.522594 0.119E-02 0.015391 0.326E-04 3684.5895 313 -193.522718 0.186E-03 0.522605 0.119E-02 0.015391 0.325E-04 3690.8594 314 -193.522730 0.186E-03 0.522685 0.119E-02 0.015393 0.325E-04 3695.9200 316 -193.522726 0.185E-03 0.522663 0.118E-02 0.015393 0.323E-04 3699.8037 317 -193.522717 0.184E-03 0.522605 0.118E-02 0.015391 0.322E-04 3712.0096 318 -193.522724 0.184E-03 0.522659 0.118E-02 0.015392 0.321E-04 3728.3804 319 -193.522732 0.183E-03 0.522749 0.118E-02 0.015393 0.320E-04 3739.5172 322 -193.522730 0.183E-03 0.522773 0.117E-02 0.015392 0.319E-04 3744.3629 324 -193.522712 0.182E-03 0.522687 0.117E-02 0.015388 0.319E-04 3761.5988 329 -193.522710 0.180E-03 0.522714 0.115E-02 0.015386 0.316E-04 3766.0991 330 -193.522714 0.180E-03 0.522715 0.115E-02 0.015387 0.315E-04 3770.3543 331 -193.522716 0.179E-03 0.522721 0.114E-02 0.015388 0.314E-04 3778.3324 335 -193.522699 0.178E-03 0.522650 0.113E-02 0.015385 0.311E-04 3784.4113 336 -193.522686 0.178E-03 0.522576 0.113E-02 0.015382 0.311E-04 3785.6542 338 -193.522697 0.177E-03 0.522667 0.113E-02 0.015383 0.310E-04 3787.4216 340 -193.522707 0.176E-03 0.522754 0.113E-02 0.015385 0.308E-04 3810.9948 344 -193.522685 0.174E-03 0.522614 0.111E-02 0.015381 0.306E-04 3817.1873 346 -193.522672 0.174E-03 0.522548 0.111E-02 0.015378 0.305E-04 3826.0521 347 -193.522669 0.173E-03 0.522534 0.111E-02 0.015378 0.304E-04 3846.6056 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.537535222779107E-002 ------- .. >>>>> [ RES MEM : 9.716969 GB ] [ VIRT MEM : 21.535816 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25855.610635 s ] [ CPU TIME: 3208472.529711 s ] <<<<< .. * Number of generators 10485748 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 9.677498 GB ] [ VIRT MEM : 21.492844 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25855.868176 s ] [ CPU TIME: 3208472.787082 s ] <<<<< .. * Number of selectors 10485748 * pt2_n_tasks_max 638 Using 1/c_max^2 weight in selection # Total weight 1.000000 Summary at N_det = 10485760 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.43555385 # PT2 -0.08709032 0.00017113 # rPT2 -0.08577156 0.00016854 # # E+PT2 -193.52264417 0.00017113 # E+rPT2 -193.52132541 0.00016854 # ============ ============================= N_det = 10485760 N_states = 1 * State 1 < S^2 > = 5.291468201969254E-003 E = -193.435553849794 Variance = 0.522348597904815 +/- 1.093351274833335E-003 PT norm = 0.123997387987776 +/- 1.211319074983200E-004 PT2 = -8.709032421338475E-002 +/- 1.711348935917460E-004 rPT2 = -8.577155632378081E-002 +/- 1.685434782479862E-004 E+PT2 = -193.522644174007 +/- 1.711348935917460E-004 E+rPT2 = -193.521325406118 +/- 1.685434782479862E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015977043 Ven = -762.923844381172 Vee = 219.371522712781 Vecp = 0.000000000000000E+000 T = 193.226751841554 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0913 -193.54943523 -0.0966 -193.54702517 -0.1007 -193.55168944 -0.1062 -193.55047879 -0.1124 -193.55260518 -0.1313 -193.55025260 -0.1720 -193.54442722 =========== =================== Wall time: 7:11:10