~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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 pyridine_opt as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 19/06/2021 03:29:35 =============== Quantum Package =============== Git Commit: Merge branch 'master' into dev Git Date : Sat Jun 19 00:36:08 2021 +0200 Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 EZFIO Dir : pyridine_opt Task server running : tcp://10.131.8.44:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000282 s ] [ CPU TIME: 0.039947 s ] <<<<< .. * mo_num 109 MO map initialized: 17973010 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018845 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.134824 s ] [ CPU TIME: 0.275357 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019054 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.153323 s ] [ CPU TIME: 2.591293 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019054 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.169509 s ] [ CPU TIME: 4.647646 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019054 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.185928 s ] [ CPU TIME: 6.731342 s ] <<<<< .. AO map initialized : 22247785 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019321 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.200595 s ] [ CPU TIME: 8.589242 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019321 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.201499 s ] [ CPU TIME: 8.704416 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019379 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.209265 s ] [ CPU TIME: 9.658849 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019379 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.210130 s ] [ CPU TIME: 9.769554 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.229065 s ] [ CPU TIME: 12.119070 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.241098 s ] [ CPU TIME: 13.597958 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.245351 s ] [ CPU TIME: 14.138883 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019684 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.363079 s ] [ CPU TIME: 29.082279 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.022171 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.489668 s ] [ CPU TIME: 40.481630 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022396 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.492515 s ] [ CPU TIME: 40.848613 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.022442 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.616892 s ] [ CPU TIME: 56.642870 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.022457 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.636782 s ] [ CPU TIME: 59.171425 s ] <<<<< .. .. >>>>> [ RES MEM : 0.022480 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.647233 s ] [ CPU TIME: 60.499162 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 -1.409999 C 6.000000 0.000000 1.193268 -0.698884 C 6.000000 0.000000 -1.193268 -0.698884 C 6.000000 0.000000 1.139840 0.691474 C 6.000000 0.000000 -1.139840 0.691474 N 7.000000 0.000000 0.000000 1.390566 H 1.000000 0.000000 0.000000 -2.490528 H 1.000000 0.000000 2.147235 -1.204542 H 1.000000 0.000000 -2.147235 -1.204542 H 1.000000 0.000000 2.053520 1.271833 H 1.000000 0.000000 -2.053520 1.271833 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0797 Angstrom Sorting the map AO integrals provided: Size of AO map : 137.946691513062 MB Number of AO integrals : 11682772 cpu time : 429.807775000000 s wall time : 3.79026007652283 s ( x 113.397963813160 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.184341 GB ] [ VIRT MEM : 9.022968 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.978827 s ] [ CPU TIME: 436.586679 s ] <<<<< .. Read mo_coef Buffers : 44.88361 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 1.297939 GB ] [ VIRT MEM : 13.276379 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.393972 s ] [ CPU TIME: 472.859175 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 1.297939 GB ] [ VIRT MEM : 13.276379 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.394774 s ] [ CPU TIME: 472.967205 s ] <<<<< .. 10.43478 % in 4.04383492469788 s 342.811889648438 MB Molecular integrals provided: Size of MO map 342.814559936523 MB Number of MO integrals: 17971085 cpu time : 529.085059000000 s wall time : 5.49885892868042 s ( x 96.2172454071242 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 1.258743 GB ] [ VIRT MEM : 10.112396 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.565855 s ] [ CPU TIME: 977.140683 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 1.258743 GB ] [ VIRT MEM : 10.112396 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.662065 s ] [ CPU TIME: 989.361663 s ] <<<<< .. * mo_label MCSCF * Number of determinants 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 1.258743 GB ] [ VIRT MEM : 10.112396 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.790464 s ] [ CPU TIME: 990.066589 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 1.258743 GB ] [ VIRT MEM : 10.112396 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.791240 s ] [ CPU TIME: 990.066916 s ] <<<<< .. * Dimension of the psi arrays 163840 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 1.263592 GB ] [ VIRT MEM : 10.117290 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.796096 s ] [ CPU TIME: 990.070814 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 1.264832 GB ] [ VIRT MEM : 10.118523 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.833384 s ] [ CPU TIME: 990.071920 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.264832 GB ] [ VIRT MEM : 10.118523 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.834251 s ] [ CPU TIME: 990.072213 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 2.468262 GB ] [ VIRT MEM : 12.013062 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.161792 s ] [ CPU TIME: 1029.446827 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 2.468262 GB ] [ VIRT MEM : 12.013062 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.162907 s ] [ CPU TIME: 1029.546774 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 2.468262 GB ] [ VIRT MEM : 12.013062 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.350315 s ] [ CPU TIME: 1035.015375 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 2.480862 GB ] [ VIRT MEM : 12.068546 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.595103 s ] [ CPU TIME: 1066.012601 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 2.480862 GB ] [ VIRT MEM : 12.068546 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.596226 s ] [ CPU TIME: 1066.159038 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 2.482151 GB ] [ VIRT MEM : 12.068546 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.761715 s ] [ CPU TIME: 1087.341444 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 2.482151 GB ] [ VIRT MEM : 12.068546 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.762940 s ] [ CPU TIME: 1087.496462 s ] <<<<< .. .. >>>>> [ RES MEM : 2.482151 GB ] [ VIRT MEM : 12.068546 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.763200 s ] [ CPU TIME: 1087.531895 s ] <<<<< .. * Nuclear repulsion energy 206.5219775698413 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 2.482151 GB ] [ VIRT MEM : 12.068546 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.764282 s ] [ CPU TIME: 1087.667623 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 2.491302 GB ] [ VIRT MEM : 12.077137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.088225 s ] [ CPU TIME: 1121.637401 s ] <<<<< .. .. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.077271 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.929263 s ] [ CPU TIME: 1176.517703 s ] <<<<< .. .. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.930299 s ] [ CPU TIME: 1176.650747 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.931122 s ] [ CPU TIME: 1176.755510 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.932058 s ] [ CPU TIME: 1176.874792 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.932879 s ] [ CPU TIME: 1176.975684 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.933673 s ] [ CPU TIME: 1177.081034 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.934403 s ] [ CPU TIME: 1177.174052 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.939030 s ] [ CPU TIME: 1177.761856 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.941975 s ] [ CPU TIME: 1178.135507 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.946111 s ] [ CPU TIME: 1178.660890 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: csf_based ] <<<<< .. .. >>>>> [ RES MEM : 2.525555 GB ] [ VIRT MEM : 12.134937 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.961280 s ] [ CPU TIME: 1180.474031 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 2.525555 GB ] [ VIRT MEM : 12.134937 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.965910 s ] [ CPU TIME: 1181.061385 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 2.525555 GB ] [ VIRT MEM : 12.134937 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.967022 s ] [ CPU TIME: 1181.204214 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.526039 GB ] [ VIRT MEM : 12.134937 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.975611 s ] [ CPU TIME: 1182.296611 s ] <<<<< .. * Energy of state 1 -246.7118870056129 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.526131 GB ] [ VIRT MEM : 12.135124 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.943197 s ] [ CPU TIME: 1302.553011 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 2.526131 GB ] [ VIRT MEM : 12.135124 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.947145 s ] [ CPU TIME: 1302.553436 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 2.526131 GB ] [ VIRT MEM : 12.135124 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.950937 s ] [ CPU TIME: 1303.016240 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 2.526131 GB ] [ VIRT MEM : 12.135124 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.952005 s ] [ CPU TIME: 1303.154966 s ] <<<<< .. * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ RES MEM : 2.526306 GB ] [ VIRT MEM : 12.142475 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.952562 s ] [ CPU TIME: 1303.227688 s ] <<<<< .. * Number of selectors 1 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 2.526306 GB ] [ VIRT MEM : 12.147461 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.953792 s ] [ CPU TIME: 1303.383004 s ] <<<<< .. * Number of core MOs 6 * pt2_n_tasks_max 1 * PT2 Energy denominator -246.7118870056129 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of active MOs 103 Active MOs: 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 2.531990 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.488215 s ] [ CPU TIME: 1329.801817 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 2.532074 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.711218 s ] [ CPU TIME: 1329.962043 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 2.532074 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.712397 s ] [ CPU TIME: 1329.962297 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 2.532074 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.713257 s ] [ CPU TIME: 1329.962538 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 2.532074 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.715761 s ] [ CPU TIME: 1329.962777 s ] <<<<< .. Overlap of perturbed states: 0.469926399278021 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio -0.4838008385928854E-02 Summary at N_det = 1 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -246.71188701 # PT2 -1.00678403 0.00000000 # rPT2 -0.68492139 0.00000000 # # E+PT2 -247.71867103 0.00000000 # E+rPT2 -247.39680839 0.00000000 # ============ ============================= N_det = 1 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -246.711887005613 Variance = 2.60839234762463 +/- 0.000000000000000E+000 PT norm = 0.685511779095021 +/- 0.000000000000000E+000 PT2 = -1.00678402626035 +/- 0.000000000000000E+000 rPT2 = -0.684921385693084 +/- 0.000000000000000E+000 E+PT2 = -247.718671031873 +/- 0.000000000000000E+000 E+rPT2 = -247.396808391306 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 2.532288 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.211470 s ] [ CPU TIME: 1330.459933 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 = 206.521977569841 Ven = -988.675705489186 Vee = 288.767258021308 Vecp = 0.000000000000000E+000 T = 246.674582892423 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 2.540276 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.705205 s ] [ CPU TIME: 1412.315032 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 2.540279 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.858689 s ] [ CPU TIME: 1431.123131 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 2.540279 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.168102 s ] [ CPU TIME: 1465.155962 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 2.540279 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.660516 s ] [ CPU TIME: 1551.211732 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.540764 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.681926 s ] [ CPU TIME: 1553.885318 s ] <<<<< .. * Energy of state 1 -246.7688641660027 * S^2 of state 1 0.000000000000000 * Saved determinants 5 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.540985 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.209935 s ] [ CPU TIME: 1724.952939 s ] <<<<< .. * Number of generators 5 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 5 * Number of unique alpha determinants 5 .. >>>>> [ RES MEM : 2.540985 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.210582 s ] [ CPU TIME: 1725.016386 s ] <<<<< .. * Number of selectors 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -246.7688641660027 * Estimated memory/thread (Gb) 0.7450580596923828E-06 Overlap of perturbed states: 0.384565745416529 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7759579661123131E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -246.76886417 # PT2 -0.88349642 0.00000000 # rPT2 -0.63810362 0.00000000 # # E+PT2 -247.65236058 0.00000000 # E+rPT2 -247.40696779 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -246.768864166003 Variance = 2.42673949460316 +/- 0.000000000000000E+000 PT norm = 0.620133651253122 +/- 0.000000000000000E+000 PT2 = -0.883496417279657 +/- 0.000000000000000E+000 rPT2 = -0.638103622167735 +/- 0.000000000000000E+000 E+PT2 = -247.652360583282 +/- 0.000000000000000E+000 E+rPT2 = -247.406967788170 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 206.521977569841 Ven = -988.781448473581 Vee = 288.702739545202 Vecp = 0.000000000000000E+000 T = 246.787867192535 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6849 -247.54543549 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.552143 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.487099 s ] [ CPU TIME: 1853.701989 s ] <<<<< .. * Energy of state 1 -246.8276799640138 * S^2 of state 1 0.000000000000000 * Saved determinants 10 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.552311 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31.736632 s ] [ CPU TIME: 2011.542838 s ] <<<<< .. * Number of generators 10 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 10 * Number of unique alpha determinants 10 .. >>>>> [ RES MEM : 2.552311 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31.737381 s ] [ CPU TIME: 2011.617956 s ] <<<<< .. * Number of selectors 10 * pt2_n_tasks_max 1 * PT2 Energy denominator -246.8276799640138 * Estimated memory/thread (Gb) 0.1490116119384766E-05 Overlap of perturbed states: 0.312735211787235 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1595567129430507 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -246.82767996 # PT2 -0.77786580 0.00000000 # rPT2 -0.59255347 0.00000000 # # E+PT2 -247.60554577 0.00000000 # E+rPT2 -247.42023343 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -246.827679964014 Variance = 2.28091991390394 +/- 0.000000000000000E+000 PT norm = 0.559227334620935 +/- 0.000000000000000E+000 PT2 = -0.777865804165007 +/- 0.000000000000000E+000 rPT2 = -0.592553469412902 +/- 0.000000000000000E+000 E+PT2 = -247.605545768179 +/- 0.000000000000000E+000 E+rPT2 = -247.420233433427 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 206.521977569841 Ven = -988.839105028315 Vee = 288.624140363044 Vecp = 0.000000000000000E+000 T = 246.865307131416 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6381 -247.59280375 -0.6849 -247.56982877 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.554451 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36.392124 s ] [ CPU TIME: 2190.894110 s ] <<<<< .. * Energy of state 1 -246.9009523260360 * S^2 of state 1 0.1950827113816243E-01 * Saved determinants 20 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.554462 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.482895 s ] [ CPU TIME: 2259.220425 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 16 * Number of unique alpha determinants 16 .. >>>>> [ RES MEM : 2.554462 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.483405 s ] [ CPU TIME: 2259.290864 s ] <<<<< .. * Number of selectors 20 * pt2_n_tasks_max 1 * PT2 Energy denominator -246.9009523260360 * Estimated memory/thread (Gb) 0.2980232238769531E-05 Overlap of perturbed states: 0.241692649327677 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2605706312591017 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -246.90095233 # PT2 -0.65456888 0.00000000 # rPT2 -0.52715854 0.00000000 # # E+PT2 -247.55552121 0.00000000 # E+rPT2 -247.42811087 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 1.950827113816243E-002 E = -246.900952326036 Variance = 2.07370230378735 +/- 0.000000000000000E+000 PT norm = 0.491622466256046 +/- 0.000000000000000E+000 PT2 = -0.654568883889218 +/- 0.000000000000000E+000 rPT2 = -0.527158539791339 +/- 0.000000000000000E+000 E+PT2 = -247.555521209925 +/- 0.000000000000000E+000 E+rPT2 = -247.428110865827 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 206.521977569841 Ven = -988.915301345631 Vee = 288.530335653851 Vecp = 0.000000000000000E+000 T = 246.962035795902 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5926 -247.49161205 -0.6381 -247.52724400 -0.6849 -247.53728520 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.557491 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< .. .. >>>>> [ WALL TIME: 43.058914 s ] [ CPU TIME: 2429.054814 s ] <<<<< .. * Energy of state 1 -246.9424432795269 * S^2 of state 1 0.2084397853019132E-01 * Saved determinants 40 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.557610 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.297984 s ] [ CPU TIME: 2598.744480 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 24 * Number of unique alpha determinants 24 .. >>>>> [ RES MEM : 2.557610 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.298816 s ] [ CPU TIME: 2598.825262 s ] <<<<< .. * Number of selectors 40 * pt2_n_tasks_max 1 * PT2 Energy denominator -246.9424432795269 * Estimated memory/thread (Gb) 0.5960464477539062E-05 Overlap of perturbed states: 0.211281029716389 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3157549433160348 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -246.94244328 # PT2 -0.59652232 0.00000000 # rPT2 -0.49247227 0.00000000 # # E+PT2 -247.53896560 0.00000000 # E+rPT2 -247.43491555 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 2.084397853019132E-002 E = -246.942443279527 Variance = 1.96699415790547 +/- 0.000000000000000E+000 PT norm = 0.459653162413128 +/- 0.000000000000000E+000 PT2 = -0.596522323441347 +/- 0.000000000000000E+000 rPT2 = -0.492472274234343 +/- 0.000000000000000E+000 E+PT2 = -247.538965602968 +/- 0.000000000000000E+000 E+rPT2 = -247.434915553761 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 206.521977569841 Ven = -988.896256675514 Vee = 288.453118048198 Vecp = 0.000000000000000E+000 T = 246.978717777948 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5272 -247.53152786 -0.5926 -247.50476258 -0.6381 -247.52431299 -0.6849 -247.53199056 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.558388 GB ] [ VIRT MEM : 12.168133 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.824425 s ] [ CPU TIME: 2790.936752 s ] <<<<< .. * Energy of state 1 -246.9833507643146 * S^2 of state 1 0.2687358949865332E-01 * Saved determinants 80 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.558640 GB ] [ VIRT MEM : 12.168316 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55.555003 s ] [ CPU TIME: 2938.962634 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 56 * Number of unique alpha determinants 56 .. >>>>> [ RES MEM : 2.558640 GB ] [ VIRT MEM : 12.168316 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55.555483 s ] [ CPU TIME: 2939.027534 s ] <<<<< .. * Number of selectors 80 * pt2_n_tasks_max 1 * PT2 Energy denominator -246.9833507643146 * Estimated memory/thread (Gb) 0.1192092895507812E-04 Overlap of perturbed states: 0.186256688159195 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3670574132105955 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -246.98335076 # PT2 -0.54854568 0.00000000 # rPT2 -0.46241736 0.00000000 # # E+PT2 -247.53189644 0.00000000 # E+rPT2 -247.44576812 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 2.687358949865332E-002 E = -246.983350764315 Variance = 1.85730986162760 +/- 0.000000000000000E+000 PT norm = 0.431574661164433 +/- 0.000000000000000E+000 PT2 = -0.548545680206600 +/- 0.000000000000000E+000 rPT2 = -0.462417355098600 +/- 0.000000000000000E+000 E+PT2 = -247.531896444521 +/- 0.000000000000000E+000 E+rPT2 = -247.445768119413 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 206.521977569841 Ven = -988.894407114211 Vee = 288.392571345493 Vecp = 0.000000000000000E+000 T = 246.996507434562 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4925 -247.61274294 -0.5272 -247.57003610 -0.5926 -247.52918275 -0.6381 -247.53598315 -0.6849 -247.53896029 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.565907 GB ] [ VIRT MEM : 12.184734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56.750947 s ] [ CPU TIME: 3063.193713 s ] <<<<< .. * Energy of state 1 -247.0317499962398 * S^2 of state 1 0.4833104272373440E-01 * Saved determinants 160 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.565907 GB ] [ VIRT MEM : 12.184734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58.865254 s ] [ CPU TIME: 3215.258788 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 76 * Number of unique alpha determinants 77 .. >>>>> [ RES MEM : 2.565907 GB ] [ VIRT MEM : 12.184734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58.866167 s ] [ CPU TIME: 3215.352178 s ] <<<<< .. * Number of selectors 160 * pt2_n_tasks_max 1 * PT2 Energy denominator -247.0317499962398 * Estimated memory/thread (Gb) 0.2384185791015625E-04 Overlap of perturbed states: 0.153076930108806 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4301641802608844 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.03175000 # PT2 -0.48354520 0.00000000 # rPT2 -0.41935207 0.00000000 # # E+PT2 -247.51529520 0.00000000 # E+rPT2 -247.45110207 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 4.833104272373440E-002 E = -247.031749996240 Variance = 1.73420885389483 +/- 0.000000000000000E+000 PT norm = 0.391250469787329 +/- 0.000000000000000E+000 PT2 = -0.483545202402476 +/- 0.000000000000000E+000 rPT2 = -0.419352074242651 +/- 0.000000000000000E+000 E+PT2 = -247.515295198642 +/- 0.000000000000000E+000 E+rPT2 = -247.451102070482 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 206.521977569841 Ven = -988.893797258052 Vee = 288.317141176417 Vecp = 0.000000000000000E+000 T = 247.022928515554 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4624 -247.50304190 -0.4925 -247.54224516 -0.5272 -247.54588601 -0.5926 -247.52990147 -0.6381 -247.53457235 -0.6849 -247.53712790 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.577595 GB ] [ VIRT MEM : 12.188835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62.999458 s ] [ CPU TIME: 3496.781940 s ] <<<<< .. * Energy of state 1 -247.0814997293503 * S^2 of state 1 0.3121963808028589E-01 * Saved determinants 320 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.577610 GB ] [ VIRT MEM : 12.188835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66.786089 s ] [ CPU TIME: 3626.854054 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 137 * Number of unique alpha determinants 138 .. >>>>> [ RES MEM : 2.577610 GB ] [ VIRT MEM : 12.188835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66.787042 s ] [ CPU TIME: 3626.955980 s ] <<<<< .. * Number of selectors 320 * pt2_n_tasks_max 1 * PT2 Energy denominator -247.0814997293503 * Estimated memory/thread (Gb) 0.4768371582031250E-04 Overlap of perturbed states: 0.128784698554262 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4910843221617348 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.08149973 # PT2 -0.42850471 0.00000000 # rPT2 -0.37961598 0.00000000 # # E+PT2 -247.51000444 0.00000000 # E+rPT2 -247.46111571 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 3.121963808028589E-002 E = -247.081499729350 Variance = 1.60232234574830 +/- 0.000000000000000E+000 PT norm = 0.358865850359521 +/- 0.000000000000000E+000 PT2 = -0.428504713749449 +/- 0.000000000000000E+000 rPT2 = -0.379615983719725 +/- 0.000000000000000E+000 E+PT2 = -247.510004443100 +/- 0.000000000000000E+000 E+rPT2 = -247.461115713070 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 206.521977569841 Ven = -988.886899983992 Vee = 288.243203919189 Vecp = 0.000000000000000E+000 T = 247.040218765611 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4194 -247.55678035 -0.4624 -247.53023610 -0.4925 -247.54355333 -0.5272 -247.54536373 -0.5926 -247.53469228 -0.6381 -247.53690405 -0.6849 -247.53837639 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.589230 GB ] [ VIRT MEM : 12.195244 GB ] <<<<< .. .. >>>>> [ WALL TIME: 72.161753 s ] [ CPU TIME: 4019.722744 s ] <<<<< .. * Energy of state 1 -247.1325590086847 * S^2 of state 1 0.2676255523381367E-01 * Saved determinants 640 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.589291 GB ] [ VIRT MEM : 12.195244 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.754100 s ] [ CPU TIME: 4172.785875 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 242 * Number of unique alpha determinants 240 .. >>>>> [ RES MEM : 2.589355 GB ] [ VIRT MEM : 12.195244 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.755013 s ] [ CPU TIME: 4172.904387 s ] <<<<< .. * Number of selectors 640 * pt2_n_tasks_max 1 * PT2 Energy denominator -247.1325590086847 * Estimated memory/thread (Gb) 0.9536743164062500E-04 Overlap of perturbed states: 0.106658324972176 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5510659112026202 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.13255901 # PT2 -0.37628621 0.00000000 # rPT2 -0.34002022 0.00000000 # # E+PT2 -247.50884521 0.00000000 # E+rPT2 -247.47257923 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 2.676255523381367E-002 E = -247.132559008685 Variance = 1.47690147413858 +/- 0.000000000000000E+000 PT norm = 0.326585861561973 +/- 0.000000000000000E+000 PT2 = -0.376286206279599 +/- 0.000000000000000E+000 rPT2 = -0.340020219238905 +/- 0.000000000000000E+000 E+PT2 = -247.508845214964 +/- 0.000000000000000E+000 E+rPT2 = -247.472579227924 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 206.521977569841 Ven = -988.883968163957 Vee = 288.170978778776 Vecp = 0.000000000000000E+000 T = 247.058452806656 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3796 -247.57101973 -0.4194 -247.56437920 -0.4624 -247.54630694 -0.4925 -247.55060046 -0.5272 -247.55024574 -0.5926 -247.54135045 -0.6381 -247.54155455 =========== =================== * Number of unique alpha determinants 420 * Number of unique beta determinants 419 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 2.602032 GB ] [ VIRT MEM : 12.195251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80.909084 s ] [ CPU TIME: 4669.575953 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 2.602032 GB ] [ VIRT MEM : 12.195251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 81.008045 s ] [ CPU TIME: 4682.151418 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 2.602032 GB ] [ VIRT MEM : 12.195251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 81.021368 s ] [ CPU TIME: 4683.843387 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 2.602032 GB ] [ VIRT MEM : 12.195251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 81.190115 s ] [ CPU TIME: 4694.294235 s ] <<<<< .. .. >>>>> [ RES MEM : 2.602032 GB ] [ VIRT MEM : 12.195251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 81.190343 s ] [ CPU TIME: 4694.294418 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) 0.4141021519899368E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -247.1325590087 0.026763 0.181E-01 1 -247.1870560538 0.020354 0.180E-03 2 -247.1875403333 0.019962 0.407E-05 3 -247.1875512327 0.019810 0.856E-07 4 -247.1875514590 0.019797 0.168E-08 5 -247.1875514636 0.019798 0.275E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.603195 GB ] [ VIRT MEM : 12.199162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 81.203043 s ] [ CPU TIME: 4695.788886 s ] <<<<< .. .. >>>>> [ RES MEM : 2.603195 GB ] [ VIRT MEM : 12.199162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 81.203304 s ] [ CPU TIME: 4695.823415 s ] <<<<< .. * Energy of state 1 -247.1875514635628 * S^2 of state 1 0.1979809396819596E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.603298 GB ] [ VIRT MEM : 12.199162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 84.642247 s ] [ CPU TIME: 4825.236381 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 58 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.603298 GB ] [ VIRT MEM : 12.199162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 84.648746 s ] [ CPU TIME: 4826.065244 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 * PT2 Energy denominator -247.1875514635628 .. >>>>> [ RES MEM : 2.603298 GB ] [ VIRT MEM : 12.199162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 84.651362 s ] [ CPU TIME: 4826.398788 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 58 .. >>>>> [ RES MEM : 2.603298 GB ] [ VIRT MEM : 12.199162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 84.657330 s ] [ CPU TIME: 4827.161775 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) 0.3595231324434280E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -247.509763 0.374E-03 1.336467 0.402E-03 0.086030 0.142E-03 1.8510 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 8.601400081306518E-002 ------- .. >>>>> [ RES MEM : 2.618118 GB ] [ VIRT MEM : 12.212620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87.193593 s ] [ CPU TIME: 5123.258246 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 58 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.618118 GB ] [ VIRT MEM : 12.212620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87.199389 s ] [ CPU TIME: 5123.429734 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6143263649776439 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.18755146 # PT2 -0.32205908 0.00020319 # rPT2 -0.29655150 0.00018709 # # E+PT2 -247.50961054 0.00020319 # E+rPT2 -247.48410296 0.00018709 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 1.979809396819596E-002 E = -247.187551463563 Variance = 1.33543727446152 +/- 2.207434280766925E-003 PT norm = 0.293281436188971 +/- 1.029642334261447E-004 PT2 = -0.322059079465718 +/- 2.031872120075292E-004 rPT2 = -0.296551498622120 +/- 1.870944682622960E-004 E+PT2 = -247.509610543028 +/- 2.031872120075292E-004 E+rPT2 = -247.484102962185 +/- 1.870944682622960E-004 ----- Energy components ================= State 1 --------- Vnn = 206.521977569841 Ven = -988.882505886653 Vee = 288.086665330957 Vecp = 0.000000000000000E+000 T = 247.086311522292 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3400 -247.56271997 -0.3796 -247.56627510 -0.4194 -247.56439253 -0.4624 -247.55347859 -0.4925 -247.55478398 -0.5272 -247.55378660 -0.5926 -247.54661606 =========== =================== * Number of unique alpha determinants 736 * Number of unique beta determinants 736 .. >>>>> [ RES MEM : 2.618431 GB ] [ VIRT MEM : 12.212620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87.590947 s ] [ CPU TIME: 5173.101943 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) 0.7592592388391495E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -247.1875514636 0.019798 0.171E-01 1 -247.2432288339 0.018883 0.291E-03 2 -247.2438259741 0.018917 0.334E-04 3 -247.2438587399 0.019046 0.104E-05 4 -247.2438608271 0.019047 0.248E-07 5 -247.2438608930 0.019048 0.744E-09 6 -247.2438608951 0.019048 0.215E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.610031 GB ] [ VIRT MEM : 12.208961 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87.609652 s ] [ CPU TIME: 5175.497300 s ] <<<<< .. .. >>>>> [ RES MEM : 2.610031 GB ] [ VIRT MEM : 12.208961 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87.609941 s ] [ CPU TIME: 5175.536600 s ] <<<<< .. * Energy of state 1 -247.2438608950812 * S^2 of state 1 0.1904831790295985E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.610191 GB ] [ VIRT MEM : 12.208961 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88.172071 s ] [ CPU TIME: 5246.148528 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 72 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.610191 GB ] [ VIRT MEM : 12.208961 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88.177545 s ] [ CPU TIME: 5246.847804 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 * PT2 Energy denominator -247.2438608950812 .. >>>>> [ RES MEM : 2.610252 GB ] [ VIRT MEM : 12.208961 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88.180164 s ] [ CPU TIME: 5247.183475 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 72 .. >>>>> [ RES MEM : 2.610252 GB ] [ VIRT MEM : 12.208961 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88.184751 s ] [ CPU TIME: 5247.768725 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) 0.6050636321306228E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -247.514294 0.489E-03 1.190032 0.312E-02 0.068066 0.802E-04 2.9791 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 6.806712911337437E-002 ------- .. >>>>> [ RES MEM : 2.653214 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< .. .. >>>>> [ WALL TIME: 91.824494 s ] [ CPU TIME: 5693.581616 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 72 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.653214 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< .. .. >>>>> [ WALL TIME: 91.829642 s ] [ CPU TIME: 5693.716886 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6759435340404900 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.24386090 # PT2 -0.27070643 0.00029217 # rPT2 -0.25345451 0.00027355 # # E+PT2 -247.51456733 0.00029217 # E+rPT2 -247.49731541 0.00027355 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 1.904831790295985E-002 E = -247.243860895081 Variance = 1.19288749884849 +/- 2.544438429820450E-003 PT norm = 0.260896778656568 +/- 7.500262973967265E-005 PT2 = -0.270706430905501 +/- 2.921715896283768E-004 rPT2 = -0.253454510045843 +/- 2.735517100605041E-004 E+PT2 = -247.514567325987 +/- 2.921715896283768E-004 E+rPT2 = -247.497315405127 +/- 2.735517100605041E-004 ----- Energy components ================= State 1 --------- Vnn = 206.521977569841 Ven = -988.871915154176 Vee = 287.996455209865 Vecp = 0.000000000000000E+000 T = 247.109621479389 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2966 -247.57501813 -0.3400 -247.56943215 -0.3796 -247.56914167 -0.4194 -247.56725837 -0.4624 -247.55956020 -0.4925 -247.55940167 -0.5272 -247.55800325 =========== =================== * Number of unique alpha determinants 1253 * Number of unique beta determinants 1253 .. >>>>> [ RES MEM : 2.655880 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< .. .. >>>>> [ WALL TIME: 92.365252 s ] [ CPU TIME: 5742.766741 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) 0.1389210671186447E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -247.2438608951 0.019048 0.148E-01 1 -247.2946616953 0.015054 0.245E-03 2 -247.2952823094 0.014954 0.899E-05 3 -247.2953030341 0.014898 0.268E-06 4 -247.2953037612 0.014890 0.989E-08 5 -247.2953037883 0.014891 0.448E-09 6 -247.2953037895 0.014892 0.160E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.660076 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< .. .. >>>>> [ WALL TIME: 92.401662 s ] [ CPU TIME: 5747.427215 s ] <<<<< .. .. >>>>> [ RES MEM : 2.660076 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< .. .. >>>>> [ WALL TIME: 92.401982 s ] [ CPU TIME: 5747.469396 s ] <<<<< .. * Energy of state 1 -247.2953037895258 * S^2 of state 1 0.1489159500980467E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.660286 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< .. .. >>>>> [ WALL TIME: 92.807981 s ] [ CPU TIME: 5797.771861 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 84 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.660286 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< .. .. >>>>> [ WALL TIME: 92.813058 s ] [ CPU TIME: 5798.422933 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 * PT2 Energy denominator -247.2953037895258 .. >>>>> [ RES MEM : 2.660488 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< .. .. >>>>> [ WALL TIME: 92.820670 s ] [ CPU TIME: 5799.398561 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 84 .. >>>>> [ RES MEM : 2.660488 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< .. .. >>>>> [ WALL TIME: 92.824289 s ] [ CPU TIME: 5799.860451 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) 0.1096139863133430 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -247.521945 0.945E-03 1.068919 0.945E-03 0.053332 0.316E-03 5.1322 20 -247.521523 0.223E-03 1.064321 0.145E-02 0.053309 0.452E-04 6.3017 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 5.329964272065344E-002 ------- .. >>>>> [ RES MEM : 2.753666 GB ] [ VIRT MEM : 12.346912 GB ] <<<<< .. .. >>>>> [ WALL TIME: 99.859274 s ] [ CPU TIME: 6669.398563 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 84 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.753666 GB ] [ VIRT MEM : 12.346912 GB ] <<<<< .. .. >>>>> [ WALL TIME: 99.863514 s ] [ CPU TIME: 6669.435748 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7298140063796674 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.29530379 # PT2 -0.22621413 0.00016147 # rPT2 -0.21476712 0.00015330 # # E+PT2 -247.52151792 0.00016147 # E+rPT2 -247.51007091 0.00015330 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 1.489159500980467E-002 E = -247.295303789526 Variance = 1.06466893701848 +/- 1.045815593576490E-003 PT norm = 0.230867153836689 +/- 7.360791492393895E-005 PT2 = -0.226214128630363 +/- 1.614692326647383E-004 rPT2 = -0.214767117974194 +/- 1.532984785294964E-004 E+PT2 = -247.521517918156 +/- 1.614692326647383E-004 E+rPT2 = -247.510070907500 +/- 1.532984785294964E-004 ----- Energy components ================= State 1 --------- Vnn = 206.521977569841 Ven = -988.855181617209 Vee = 287.913915633461 Vecp = 0.000000000000000E+000 T = 247.123984624381 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2535 -247.58088112 -0.2966 -247.57805317 -0.3400 -247.57380245 -0.3796 -247.57246855 -0.4194 -247.57050911 -0.4624 -247.56457792 -0.4925 -247.56373646 =========== =================== * Number of unique alpha determinants 2329 * Number of unique beta determinants 2329 .. >>>>> [ RES MEM : 2.755054 GB ] [ VIRT MEM : 12.346912 GB ] <<<<< .. .. >>>>> [ WALL TIME: 103.918120 s ] [ CPU TIME: 6810.539585 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) 0.2671159058809280E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -247.2953037895 0.014892 0.125E-01 1 -247.3393819853 0.012378 0.174E-03 2 -247.3399054989 0.012298 0.614E-05 3 -247.3399232521 0.012272 0.328E-06 4 -247.3399241877 0.012256 0.178E-07 5 -247.3399242390 0.012254 0.967E-09 6 -247.3399242418 0.012254 0.530E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.761471 GB ] [ VIRT MEM : 12.356701 GB ] <<<<< .. .. >>>>> [ WALL TIME: 103.982611 s ] [ CPU TIME: 6818.793418 s ] <<<<< .. .. >>>>> [ RES MEM : 2.759071 GB ] [ VIRT MEM : 12.351807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 103.983267 s ] [ CPU TIME: 6818.880653 s ] <<<<< .. * Energy of state 1 -247.3399242418268 * S^2 of state 1 0.1225407470703942E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.759289 GB ] [ VIRT MEM : 12.351807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 108.516038 s ] [ CPU TIME: 6963.740942 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 94 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.759563 GB ] [ VIRT MEM : 12.351807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 108.524538 s ] [ CPU TIME: 6964.495986 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * PT2 Energy denominator -247.3399242418268 .. >>>>> [ RES MEM : 2.755375 GB ] [ VIRT MEM : 12.350426 GB ] <<<<< .. .. >>>>> [ WALL TIME: 108.531109 s ] [ CPU TIME: 6965.338035 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 94 .. >>>>> [ RES MEM : 2.755375 GB ] [ VIRT MEM : 12.350426 GB ] <<<<< .. .. >>>>> [ WALL TIME: 108.533608 s ] [ CPU TIME: 6965.657538 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * Number of tasks 10529 * Number of fragmented tasks 289 * Number of threads for PT2 128 * Memory (Gb) 0.2078951328992844 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -247.529980 0.607E-03 0.958011 0.221E-02 0.041591 0.251E-03 5.0011 11 -247.529213 0.332E-03 0.951532 0.261E-02 0.041508 0.838E-04 6.0893 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 4.155875560308678E-002 ------- .. >>>>> [ RES MEM : 2.989056 GB ] [ VIRT MEM : 12.593475 GB ] <<<<< .. .. >>>>> [ WALL TIME: 115.533481 s ] [ CPU TIME: 7817.089109 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 94 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.989056 GB ] [ VIRT MEM : 12.593475 GB ] <<<<< .. .. >>>>> [ WALL TIME: 115.535787 s ] [ CPU TIME: 7817.116383 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7744565631584831 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.33992424 # PT2 -0.18950291 0.00038248 # rPT2 -0.18194165 0.00036722 # # E+PT2 -247.52942716 0.00038248 # E+rPT2 -247.52186589 0.00036722 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 1.225407470703942E-002 E = -247.339924241827 Variance = 0.952363290911627 +/- 2.334845175567428E-003 PT norm = 0.203859646823708 +/- 2.345074697976468E-004 PT2 = -0.189502914431494 +/- 3.824829815560153E-004 rPT2 = -0.181941646030105 +/- 3.672217044870875E-004 E+PT2 = -247.529427156258 +/- 3.824829815560153E-004 E+rPT2 = -247.521865887857 +/- 3.672217044870875E-004 ----- Energy components ================= State 1 --------- Vnn = 206.521977569841 Ven = -988.872739774856 Vee = 287.862956698400 Vecp = 0.000000000000000E+000 T = 247.147881264789 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2148 -247.58724189 -0.2535 -247.58406453 -0.2966 -247.58116471 -0.3400 -247.57749428 -0.3796 -247.57576107 -0.4194 -247.57376631 -0.4624 -247.56889574 =========== =================== * Number of unique alpha determinants 4242 * Number of unique beta determinants 4242 .. >>>>> [ RES MEM : 2.990456 GB ] [ VIRT MEM : 12.589569 GB ] <<<<< .. .. >>>>> [ WALL TIME: 117.000266 s ] [ CPU TIME: 7921.953681 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) 0.5109606310725212E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -247.3399242418 0.012254 0.995E-02 1 -247.3767892867 0.008925 0.185E-03 2 -247.3773026014 0.008896 0.912E-05 3 -247.3773285090 0.008927 0.515E-06 4 -247.3773300872 0.008918 0.318E-07 5 -247.3773301816 0.008918 0.203E-08 6 -247.3773301876 0.008919 0.113E-09 7 -247.3773301879 0.008919 0.662E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.004913 GB ] [ VIRT MEM : 12.614979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 117.146885 s ] [ CPU TIME: 7940.716521 s ] <<<<< .. .. >>>>> [ RES MEM : 2.996674 GB ] [ VIRT MEM : 12.599827 GB ] <<<<< .. .. >>>>> [ WALL TIME: 117.148265 s ] [ CPU TIME: 7940.899260 s ] <<<<< .. * Energy of state 1 -247.3773301878882 * S^2 of state 1 0.8918950376223566E-02 * Saved determinants 20480 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.997047 GB ] [ VIRT MEM : 12.595921 GB ] <<<<< .. .. >>>>> [ WALL TIME: 121.479159 s ] [ CPU TIME: 8113.601035 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.997120 GB ] [ VIRT MEM : 12.595921 GB ] <<<<< .. .. >>>>> [ WALL TIME: 121.487633 s ] [ CPU TIME: 8114.451466 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * PT2 Energy denominator -247.3773301878882 .. >>>>> [ RES MEM : 2.990166 GB ] [ VIRT MEM : 12.586895 GB ] <<<<< .. .. >>>>> [ WALL TIME: 121.494982 s ] [ CPU TIME: 8115.392608 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.986454 GB ] [ VIRT MEM : 12.582989 GB ] <<<<< .. .. >>>>> [ WALL TIME: 121.497251 s ] [ CPU TIME: 8115.683554 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * Number of tasks 21120 * Number of fragmented tasks 320 * Number of threads for PT2 128 * Memory (Gb) 0.4043906912207603 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -247.535779 0.126E-02 0.851507 0.100E-01 0.032252 0.164E-03 6.1795 9 -247.536109 0.408E-03 0.851307 0.293E-02 0.032371 0.679E-04 7.4947 14 -247.536196 0.316E-03 0.851942 0.205E-02 0.032382 0.588E-04 8.9189 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 3.237544822742972E-002 ------- .. >>>>> [ RES MEM : 3.356674 GB ] [ VIRT MEM : 12.946636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.413658 s ] [ CPU TIME: 9340.214700 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.356674 GB ] [ VIRT MEM : 12.946636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.415324 s ] [ CPU TIME: 9340.234625 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8114708684857572 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.37733019 # PT2 -0.15881687 0.00024697 # rPT2 -0.15383635 0.00023922 # # E+PT2 -247.53614705 0.00024697 # E+rPT2 -247.53116653 0.00023922 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 8.918950376223566E-003 E = -247.377330187888 Variance = 0.851512121388833 +/- 1.688919946120918E-003 PT norm = 0.179931787706980 +/- 1.166641423338593E-004 PT2 = -0.158816865648267 +/- 2.469658145115574E-004 rPT2 = -0.153836345024431 +/- 2.392209296875408E-004 E+PT2 = -247.536147053536 +/- 2.469658145115574E-004 E+rPT2 = -247.531166532913 +/- 2.392209296875408E-004 ----- Energy components ================= State 1 --------- Vnn = 206.521977569841 Ven = -988.898418949557 Vee = 287.821249109737 Vecp = 0.000000000000000E+000 T = 247.177862082090 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1819 -247.58207427 -0.2148 -247.58463830 -0.2535 -247.58377490 -0.2966 -247.58194950 -0.3400 -247.57917464 -0.3796 -247.57758684 -0.4194 -247.57580227 =========== =================== * Number of unique alpha determinants 7893 * Number of unique beta determinants 7893 .. >>>>> [ RES MEM : 3.359425 GB ] [ VIRT MEM : 12.946636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 134.465760 s ] [ CPU TIME: 9482.452740 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) 0.9894644469022751E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -247.3773301879 0.008919 0.721E-02 1 -247.4058840283 0.006579 0.216E-03 2 -247.4063382176 0.006508 0.138E-04 3 -247.4063728799 0.006528 0.810E-06 4 -247.4063753761 0.006520 0.605E-07 5 -247.4063755561 0.006519 0.395E-08 6 -247.4063755685 0.006519 0.264E-09 7 -247.4063755692 0.006519 0.196E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.389149 GB ] [ VIRT MEM : 12.996941 GB ] <<<<< .. .. >>>>> [ WALL TIME: 134.822775 s ] [ CPU TIME: 9528.150571 s ] <<<<< .. .. >>>>> [ RES MEM : 3.372746 GB ] [ VIRT MEM : 12.966660 GB ] <<<<< .. .. >>>>> [ WALL TIME: 134.825401 s ] [ CPU TIME: 9528.490471 s ] <<<<< .. * Energy of state 1 -247.4063755692464 * S^2 of state 1 0.6519471222060817E-02 * Saved determinants 40960 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.351696 GB ] [ VIRT MEM : 12.946636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.071952 s ] [ CPU TIME: 9701.709535 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.352188 GB ] [ VIRT MEM : 12.946636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.088716 s ] [ CPU TIME: 9703.440083 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * PT2 Energy denominator -247.4063755692464 .. >>>>> [ RES MEM : 3.354206 GB ] [ VIRT MEM : 12.950371 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.100996 s ] [ CPU TIME: 9705.010640 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.350475 GB ] [ VIRT MEM : 12.946636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.103466 s ] [ CPU TIME: 9705.327547 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * Number of tasks 46695 * Number of fragmented tasks 4778 * Number of threads for PT2 128 * Memory (Gb) 0.7973814502358436 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -247.542519 0.230E-02 0.770134 0.140E-01 0.026036 0.377E-03 7.3838 8 -247.542852 0.752E-03 0.773227 0.495E-02 0.026094 0.132E-03 9.1050 10 -247.542634 0.604E-03 0.772128 0.352E-02 0.026054 0.116E-03 10.1459 13 -247.542662 0.516E-03 0.772211 0.323E-02 0.026058 0.931E-04 11.3075 15 -247.542843 0.524E-03 0.773270 0.367E-02 0.026089 0.863E-04 12.4251 19 -247.542468 0.408E-03 0.771122 0.255E-02 0.026024 0.728E-04 13.8363 22 -247.542325 0.414E-03 0.770484 0.265E-02 0.025997 0.725E-04 15.4249 27 -247.542434 0.398E-03 0.771716 0.262E-02 0.026000 0.655E-04 16.9221 29 -247.542501 0.377E-03 0.771762 0.246E-02 0.026019 0.629E-04 17.9983 32 -247.542476 0.329E-03 0.772013 0.221E-02 0.026005 0.540E-04 19.4099 35 -247.542550 0.293E-03 0.772644 0.201E-02 0.026014 0.474E-04 20.4730 40 -247.542596 0.278E-03 0.772178 0.190E-02 0.026038 0.448E-04 21.8074 43 -247.542538 0.252E-03 0.771433 0.179E-02 0.026037 0.403E-04 23.1406 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.605153910203833E-002 ------- .. >>>>> [ RES MEM : 3.826935 GB ] [ VIRT MEM : 13.405949 GB ] <<<<< .. .. >>>>> [ WALL TIME: 164.342762 s ] [ CPU TIME: 12753.755990 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.826935 GB ] [ VIRT MEM : 13.405949 GB ] <<<<< .. .. >>>>> [ WALL TIME: 164.344542 s ] [ CPU TIME: 12753.766618 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8388217732487752 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.40637557 # PT2 -0.13627113 0.00024362 # rPT2 -0.13281119 0.00023743 # # E+PT2 -247.54264669 0.00024362 # E+rPT2 -247.53918676 0.00023743 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 6.519471222060817E-003 E = -247.406375569246 Variance = 0.772275540575610 +/- 1.683956151198491E-003 PT norm = 0.161404891815702 +/- 1.209980580286536E-004 PT2 = -0.136271125501393 +/- 2.436172907046888E-004 rPT2 = -0.132811189602281 +/- 2.374318262003617E-004 E+PT2 = -247.542646694748 +/- 2.436172907046888E-004 E+rPT2 = -247.539186758849 +/- 2.374318262003617E-004 ----- Energy components ================= State 1 --------- Vnn = 206.521977569841 Ven = -988.896998355057 Vee = 287.762937402409 Vecp = 0.000000000000000E+000 T = 247.205707813561 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1538 -247.58984873 -0.1819 -247.58562216 -0.2148 -247.58577611 -0.2535 -247.58480058 -0.2966 -247.58319055 -0.3400 -247.58082361 -0.3796 -247.57931463 =========== =================== * Number of unique alpha determinants 14594 * Number of unique beta determinants 14595 .. >>>>> [ RES MEM : 3.832367 GB ] [ VIRT MEM : 13.405949 GB ] <<<<< .. .. >>>>> [ WALL TIME: 167.561101 s ] [ CPU TIME: 12926.463733 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) 0.1914978474378586 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -247.4063755692 0.006519 0.531E-02 1 -247.4293432875 0.005404 0.294E-03 2 -247.4297407553 0.005404 0.311E-04 3 -247.4297999331 0.005448 0.184E-05 4 -247.4298054908 0.005452 0.149E-06 5 -247.4298059193 0.005453 0.115E-07 6 -247.4298059540 0.005453 0.961E-09 7 -247.4298059568 0.005454 0.750E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.906898 GB ] [ VIRT MEM : 13.505081 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168.465582 s ] [ CPU TIME: 13041.499779 s ] <<<<< .. .. >>>>> [ RES MEM : 3.873955 GB ] [ VIRT MEM : 13.445503 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168.470411 s ] [ CPU TIME: 13042.119631 s ] <<<<< .. * Energy of state 1 -247.4298059568290 * S^2 of state 1 0.5453727456335124E-02 * Saved determinants 81920 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.835804 GB ] [ VIRT MEM : 13.405949 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174.417510 s ] [ CPU TIME: 13219.244035 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.835804 GB ] [ VIRT MEM : 13.405949 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174.445617 s ] [ CPU TIME: 13222.515951 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * PT2 Energy denominator -247.4298059568290 .. >>>>> [ RES MEM : 3.847260 GB ] [ VIRT MEM : 13.415737 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174.468924 s ] [ CPU TIME: 13225.497576 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.847260 GB ] [ VIRT MEM : 13.415737 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174.470937 s ] [ CPU TIME: 13225.753755 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * Number of tasks 95170 * Number of fragmented tasks 5653 * Number of threads for PT2 128 * Memory (Gb) 1.583362968266010 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -247.546452 0.953E-03 0.691631 0.417E-02 0.021168 0.198E-03 8.3005 4 -247.547764 0.160E-02 0.699092 0.961E-02 0.021407 0.280E-03 9.9800 5 -247.548705 0.157E-02 0.704534 0.939E-02 0.021568 0.272E-03 11.4353 6 -247.548692 0.127E-02 0.704105 0.771E-02 0.021591 0.214E-03 12.6128 7 -247.548821 0.107E-02 0.704926 0.650E-02 0.021605 0.181E-03 13.8780 8 -247.548826 0.968E-03 0.704513 0.628E-02 0.021613 0.156E-03 15.0875 9 -247.549174 0.932E-03 0.706673 0.587E-02 0.021673 0.155E-03 16.6929 12 -247.549187 0.705E-03 0.705495 0.461E-02 0.021705 0.113E-03 18.0850 14 -247.548913 0.606E-03 0.703286 0.399E-02 0.021675 0.987E-04 20.0254 18 -247.548872 0.575E-03 0.703050 0.392E-02 0.021671 0.915E-04 21.7462 20 -247.548796 0.606E-03 0.702935 0.434E-02 0.021649 0.920E-04 23.5990 23 -247.548700 0.506E-03 0.703298 0.352E-02 0.021613 0.813E-04 24.8587 25 -247.548677 0.459E-03 0.703115 0.328E-02 0.021609 0.705E-04 26.0198 27 -247.548703 0.432E-03 0.703524 0.307E-02 0.021609 0.670E-04 27.1449 28 -247.548795 0.432E-03 0.704444 0.312E-02 0.021614 0.663E-04 28.1594 30 -247.548745 0.409E-03 0.703944 0.295E-02 0.021609 0.636E-04 29.6858 32 -247.548644 0.380E-03 0.703177 0.276E-02 0.021594 0.583E-04 30.8279 34 -247.548487 0.369E-03 0.701951 0.268E-02 0.021573 0.564E-04 32.0850 37 -247.548407 0.365E-03 0.701081 0.267E-02 0.021568 0.538E-04 33.2377 40 -247.548321 0.348E-03 0.700897 0.251E-02 0.021546 0.524E-04 34.6386 42 -247.548236 0.328E-03 0.700343 0.235E-02 0.021532 0.501E-04 35.8467 45 -247.548376 0.317E-03 0.701725 0.231E-02 0.021544 0.475E-04 37.5108 49 -247.548376 0.319E-03 0.701728 0.226E-02 0.021543 0.487E-04 38.9011 52 -247.548354 0.305E-03 0.701350 0.215E-02 0.021543 0.472E-04 40.4118 55 -247.548452 0.300E-03 0.702096 0.212E-02 0.021555 0.463E-04 41.4995 61 -247.548507 0.274E-03 0.702532 0.197E-02 0.021564 0.411E-04 42.8394 65 -247.548478 0.255E-03 0.702420 0.182E-02 0.021557 0.384E-04 44.0230 69 -247.548541 0.243E-03 0.702622 0.172E-02 0.021571 0.371E-04 45.0774 74 -247.548539 0.234E-03 0.702596 0.167E-02 0.021570 0.358E-04 46.6332 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.156822979187192E-002 ------- .. >>>>> [ RES MEM : 5.064987 GB ] [ VIRT MEM : 14.701622 GB ] <<<<< .. .. >>>>> [ WALL TIME: 222.434952 s ] [ CPU TIME: 19318.385925 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.064987 GB ] [ VIRT MEM : 14.701622 GB ] <<<<< .. .. >>>>> [ WALL TIME: 222.437924 s ] [ CPU TIME: 19318.415596 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8601254157857503 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.42980596 # PT2 -0.11871903 0.00022817 # rPT2 -0.11621253 0.00022335 # # E+PT2 -247.54852498 0.00022817 # E+rPT2 -247.54601849 0.00022335 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 5.453727456335124E-003 E = -247.429805956829 Variance = 0.702498533000456 +/- 1.627024570163555E-003 PT norm = 0.146861260350958 +/- 1.189278377397649E-004 PT2 = -0.118719028010846 +/- 2.281667075006988E-004 rPT2 = -0.116212529470531 +/- 2.233494551285958E-004 E+PT2 = -247.548524984840 +/- 2.281667075006988E-004 E+rPT2 = -247.546018486300 +/- 2.233494551285958E-004 ----- Energy components ================= State 1 --------- Vnn = 206.521977569841 Ven = -988.889944073179 Vee = 287.710792331790 Vecp = 0.000000000000000E+000 T = 247.227368214719 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1328 -247.59384960 -0.1538 -247.59172223 -0.1819 -247.58816268 -0.2148 -247.58736824 -0.2535 -247.58617186 -0.2966 -247.58459096 -0.3400 -247.58243676 =========== =================== * Number of unique alpha determinants 25753 * Number of unique beta determinants 25754 .. >>>>> [ RES MEM : 5.080276 GB ] [ VIRT MEM : 14.702854 GB ] <<<<< .. .. >>>>> [ WALL TIME: 244.812994 s ] [ CPU TIME: 19537.851345 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) 0.3648167960345745 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -247.4298059568 0.005454 0.411E-02 1 -247.4488862531 0.004947 0.311E-03 2 -247.4492388117 0.004995 0.260E-04 3 -247.4492949670 0.005051 0.147E-05 4 -247.4492998243 0.005067 0.191E-06 5 -247.4493003878 0.005074 0.209E-07 6 -247.4493004542 0.005078 0.230E-08 7 -247.4493004611 0.005080 0.255E-09 8 -247.4493004619 0.005080 0.304E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.231972 GB ] [ VIRT MEM : 14.899643 GB ] <<<<< .. .. >>>>> [ WALL TIME: 404.896519 s ] [ CPU TIME: 19998.432232 s ] <<<<< .. .. >>>>> [ RES MEM : 5.158707 GB ] [ VIRT MEM : 14.781471 GB ] <<<<< .. .. >>>>> [ WALL TIME: 404.906835 s ] [ CPU TIME: 19999.750752 s ] <<<<< .. * Energy of state 1 -247.4493004618935 * S^2 of state 1 0.5080341490837924E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 5.073761 GB ] [ VIRT MEM : 14.702854 GB ] <<<<< .. .. >>>>> [ WALL TIME: 410.029369 s ] [ CPU TIME: 20162.755227 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.076618 GB ] [ VIRT MEM : 14.704086 GB ] <<<<< .. .. >>>>> [ WALL TIME: 410.134950 s ] [ CPU TIME: 20176.267709 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * PT2 Energy denominator -247.4493004618935 .. >>>>> [ RES MEM : 5.098370 GB ] [ VIRT MEM : 14.724602 GB ] <<<<< .. .. >>>>> [ WALL TIME: 410.182556 s ] [ CPU TIME: 20182.361743 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 .. >>>>> [ RES MEM : 5.098370 GB ] [ VIRT MEM : 14.724602 GB ] <<<<< .. .. >>>>> [ WALL TIME: 410.184949 s ] [ CPU TIME: 20182.666415 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * Number of tasks 187587 * Number of fragmented tasks 6477 * Number of threads for PT2 128 * Memory (Gb) 3.155326004326343 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -247.551090 0.284E-02 0.622875 0.223E-01 0.017780 0.381E-03 31.9451 4 -247.551192 0.190E-02 0.623300 0.156E-01 0.017807 0.232E-03 37.2579 5 -247.551588 0.152E-02 0.626143 0.121E-01 0.017865 0.196E-03 42.2161 6 -247.551228 0.127E-02 0.621984 0.104E-01 0.017853 0.159E-03 46.4981 7 -247.551724 0.118E-02 0.624975 0.916E-02 0.017942 0.167E-03 50.0411 8 -247.551406 0.103E-02 0.623216 0.782E-02 0.017883 0.153E-03 53.4551 9 -247.551526 0.934E-03 0.623865 0.720E-02 0.017906 0.137E-03 57.7808 10 -247.551782 0.856E-03 0.625777 0.652E-02 0.017936 0.125E-03 58.9622 12 -247.551642 0.690E-03 0.625826 0.515E-02 0.017894 0.105E-03 61.7567 13 -247.551481 0.656E-03 0.625032 0.481E-02 0.017865 0.101E-03 63.6830 14 -247.551348 0.618E-03 0.624599 0.463E-02 0.017830 0.952E-04 66.0571 15 -247.551349 0.589E-03 0.624590 0.436E-02 0.017833 0.912E-04 69.1694 17 -247.551277 0.525E-03 0.624529 0.372E-02 0.017810 0.863E-04 70.2251 18 -247.551258 0.476E-03 0.624427 0.345E-02 0.017805 0.750E-04 72.2982 19 -247.551442 0.487E-03 0.625765 0.353E-02 0.017832 0.758E-04 75.0082 20 -247.551694 0.491E-03 0.627735 0.361E-02 0.017864 0.747E-04 77.2725 21 -247.551656 0.469E-03 0.627379 0.345E-02 0.017859 0.712E-04 78.6577 22 -247.551798 0.448E-03 0.628671 0.326E-02 0.017874 0.691E-04 80.0128 23 -247.551870 0.434E-03 0.629133 0.314E-02 0.017885 0.669E-04 81.3869 24 -247.551905 0.417E-03 0.629479 0.303E-02 0.017890 0.642E-04 82.8652 25 -247.552018 0.414E-03 0.630218 0.293E-02 0.017907 0.650E-04 84.1383 26 -247.551997 0.398E-03 0.630046 0.282E-02 0.017905 0.624E-04 85.5922 27 -247.552052 0.387E-03 0.630523 0.276E-02 0.017912 0.605E-04 86.7106 28 -247.552054 0.402E-03 0.630198 0.288E-02 0.017921 0.622E-04 88.9301 29 -247.552084 0.388E-03 0.630588 0.281E-02 0.017922 0.600E-04 91.2511 30 -247.552008 0.383E-03 0.629918 0.279E-02 0.017914 0.585E-04 93.7541 31 -247.551983 0.372E-03 0.629635 0.271E-02 0.017912 0.561E-04 95.2028 32 -247.551986 0.360E-03 0.629572 0.262E-02 0.017914 0.543E-04 96.7991 34 -247.551910 0.373E-03 0.628855 0.272E-02 0.017908 0.563E-04 99.3428 36 -247.551937 0.353E-03 0.628934 0.260E-02 0.017913 0.532E-04 101.4299 37 -247.551907 0.345E-03 0.628942 0.253E-02 0.017904 0.525E-04 102.8758 39 -247.552012 0.332E-03 0.630063 0.252E-02 0.017911 0.496E-04 104.2457 41 -247.552105 0.326E-03 0.630419 0.247E-02 0.017931 0.498E-04 107.5166 42 -247.552283 0.365E-03 0.631689 0.273E-02 0.017956 0.548E-04 109.2244 43 -247.552281 0.356E-03 0.631772 0.266E-02 0.017953 0.535E-04 110.2750 44 -247.552309 0.341E-03 0.632000 0.254E-02 0.017957 0.509E-04 112.2618 47 -247.552403 0.324E-03 0.632342 0.239E-02 0.017977 0.492E-04 114.0634 48 -247.552388 0.315E-03 0.632056 0.227E-02 0.017979 0.481E-04 115.1404 49 -247.552356 0.309E-03 0.632091 0.224E-02 0.017969 0.476E-04 116.1415 50 -247.552332 0.304E-03 0.631904 0.220E-02 0.017967 0.467E-04 117.6339 52 -247.552256 0.294E-03 0.631105 0.214E-02 0.017961 0.450E-04 119.7458 55 -247.552321 0.289E-03 0.631554 0.213E-02 0.017971 0.433E-04 121.9699 58 -247.552394 0.279E-03 0.632274 0.209E-02 0.017978 0.410E-04 123.5887 61 -247.552597 0.298E-03 0.633895 0.223E-02 0.018004 0.430E-04 125.2404 62 -247.552589 0.293E-03 0.633790 0.219E-02 0.018004 0.423E-04 126.5096 64 -247.552515 0.297E-03 0.633171 0.225E-02 0.017995 0.421E-04 128.2066 68 -247.552494 0.296E-03 0.633058 0.228E-02 0.017991 0.412E-04 129.8512 71 -247.552571 0.296E-03 0.633494 0.224E-02 0.018004 0.420E-04 132.1926 74 -247.552597 0.288E-03 0.633605 0.217E-02 0.018010 0.411E-04 133.7040 75 -247.552649 0.287E-03 0.633992 0.217E-02 0.018017 0.408E-04 135.8516 78 -247.552729 0.288E-03 0.634583 0.218E-02 0.018028 0.410E-04 137.3057 81 -247.552779 0.274E-03 0.634876 0.208E-02 0.018037 0.389E-04 138.3798 82 -247.552770 0.271E-03 0.634854 0.205E-02 0.018035 0.385E-04 139.4395 85 -247.552852 0.267E-03 0.635467 0.202E-02 0.018046 0.379E-04 141.4271 87 -247.552819 0.262E-03 0.635186 0.198E-02 0.018042 0.373E-04 142.5772 89 -247.552855 0.259E-03 0.635450 0.195E-02 0.018047 0.367E-04 143.9272 92 -247.552887 0.254E-03 0.635449 0.190E-02 0.018057 0.364E-04 145.3072 94 -247.552916 0.249E-03 0.635627 0.187E-02 0.018062 0.358E-04 146.5271 96 -247.552900 0.246E-03 0.635635 0.182E-02 0.018058 0.357E-04 147.6433 98 -247.552939 0.247E-03 0.635901 0.183E-02 0.018063 0.360E-04 148.7324 100 -247.552982 0.244E-03 0.636159 0.180E-02 0.018070 0.357E-04 149.8604 103 -247.553030 0.242E-03 0.636488 0.179E-02 0.018078 0.352E-04 151.5440 105 -247.553075 0.244E-03 0.636876 0.182E-02 0.018083 0.353E-04 152.5592 107 -247.553090 0.243E-03 0.637032 0.182E-02 0.018084 0.348E-04 154.0992 110 -247.553090 0.236E-03 0.636986 0.177E-02 0.018085 0.339E-04 155.2633 113 -247.553065 0.237E-03 0.636779 0.180E-02 0.018082 0.334E-04 156.6677 115 -247.553069 0.233E-03 0.636819 0.177E-02 0.018082 0.330E-04 158.6172 120 -247.553133 0.234E-03 0.637303 0.177E-02 0.018090 0.331E-04 160.0093 123 -247.553204 0.233E-03 0.637763 0.176E-02 0.018101 0.330E-04 161.7025 124 -247.553228 0.233E-03 0.637970 0.176E-02 0.018104 0.328E-04 162.9168 126 -247.553235 0.229E-03 0.637996 0.173E-02 0.018105 0.323E-04 164.7888 131 -247.553275 0.224E-03 0.638278 0.170E-02 0.018111 0.317E-04 166.6939 134 -247.553258 0.225E-03 0.638172 0.171E-02 0.018108 0.317E-04 167.7361 136 -247.553332 0.229E-03 0.638717 0.173E-02 0.018119 0.323E-04 168.7579 137 -247.553315 0.228E-03 0.638635 0.172E-02 0.018116 0.322E-04 170.0663 142 -247.553340 0.223E-03 0.638697 0.169E-02 0.018121 0.316E-04 171.9928 145 -247.553297 0.219E-03 0.638345 0.166E-02 0.018116 0.310E-04 173.3608 147 -247.553254 0.218E-03 0.638072 0.165E-02 0.018109 0.310E-04 174.6112 149 -247.553222 0.217E-03 0.637826 0.164E-02 0.018105 0.307E-04 175.6666 151 -247.553165 0.218E-03 0.637416 0.164E-02 0.018097 0.309E-04 177.1901 154 -247.553210 0.214E-03 0.637693 0.161E-02 0.018104 0.304E-04 178.3533 156 -247.553202 0.211E-03 0.637644 0.159E-02 0.018103 0.300E-04 179.5372 159 -247.553238 0.215E-03 0.637844 0.161E-02 0.018109 0.306E-04 180.6214 160 -247.553241 0.214E-03 0.637893 0.160E-02 0.018109 0.304E-04 181.8067 163 -247.553194 0.206E-03 0.637589 0.155E-02 0.018101 0.292E-04 183.2932 167 -247.553214 0.203E-03 0.637737 0.153E-02 0.018104 0.287E-04 184.5645 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.810266349044966E-002 ------- .. >>>>> [ RES MEM : 7.073986 GB ] [ VIRT MEM : 16.818211 GB ] <<<<< .. .. >>>>> [ WALL TIME: 595.766843 s ] [ CPU TIME: 43820.718497 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 7.073986 GB ] [ VIRT MEM : 16.818211 GB ] <<<<< .. .. >>>>> [ WALL TIME: 595.770196 s ] [ CPU TIME: 43820.755342 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8779535166700903 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.44930046 # PT2 -0.10389864 0.00020255 # rPT2 -0.10205124 0.00019895 # # E+PT2 -247.55319910 0.00020255 # E+rPT2 -247.55135170 0.00019895 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 5.080341490837924E-003 E = -247.449300461894 Variance = 0.637591639725952 +/- 1.526039138456913E-003 PT norm = 0.134546138890901 +/- 1.063255921872838E-004 PT2 = -0.103898640692207 +/- 2.025480616872888E-004 rPT2 = -0.102051241410175 +/- 1.989465983645261E-004 E+PT2 = -247.553199102586 +/- 2.025480616872888E-004 E+rPT2 = -247.551351703304 +/- 1.989465983645261E-004 ----- Energy components ================= State 1 --------- Vnn = 206.521977569841 Ven = -988.898758669662 Vee = 287.672880299356 Vecp = 0.000000000000000E+000 T = 247.254600338572 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1162 -247.58978475 -0.1328 -247.59185363 -0.1538 -247.59138884 -0.1819 -247.58902286 -0.2148 -247.58815759 -0.2535 -247.58701366 -0.2966 -247.58555555 =========== =================== * Number of unique alpha determinants 44986 * Number of unique beta determinants 44986 .. >>>>> [ RES MEM : 5.359085 GB ] [ VIRT MEM : 14.868763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 642.876281 s ] [ CPU TIME: 44088.057286 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) 0.6952564828097820 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -247.4493004619 0.005080 0.331E-02 1 -247.4656767213 0.004739 0.299E-03 2 -247.4659906531 0.004797 0.228E-04 3 -247.4660420406 0.004855 0.189E-05 4 -247.4660482449 0.004883 0.315E-06 5 -247.4660492230 0.004895 0.455E-07 6 -247.4660493690 0.004901 0.642E-08 7 -247.4660493888 0.004904 0.823E-09 8 -247.4660493913 0.004904 0.113E-09 9 -247.4660493917 0.004904 0.160E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.672737 GB ] [ VIRT MEM : 15.260864 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1089.849073 s ] [ CPU TIME: 44936.641206 s ] <<<<< .. .. >>>>> [ RES MEM : 5.355331 GB ] [ VIRT MEM : 14.868763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1089.884627 s ] [ CPU TIME: 44941.191780 s ] <<<<< .. * Energy of state 1 -247.4660493916753 * S^2 of state 1 0.4904408572843047E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 5.346169 GB ] [ VIRT MEM : 14.868763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1097.092193 s ] [ CPU TIME: 45130.299933 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.348381 GB ] [ VIRT MEM : 14.866264 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1097.321457 s ] [ CPU TIME: 45157.279509 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * PT2 Energy denominator -247.4660493916753 .. >>>>> [ RES MEM : 5.384319 GB ] [ VIRT MEM : 14.903812 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1097.431926 s ] [ CPU TIME: 45171.414189 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 .. >>>>> [ RES MEM : 5.384327 GB ] [ VIRT MEM : 14.903812 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1097.460350 s ] [ CPU TIME: 45175.055099 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * Number of tasks 366340 * Number of fragmented tasks 7271 * Number of threads for PT2 128 * Memory (Gb) 6.299252076447010 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -247.558778 0.136E-02 0.586235 0.324E-02 0.015619 0.382E-03 71.3473 4 -247.558549 0.914E-03 0.585442 0.204E-02 0.015578 0.253E-03 82.6676 5 -247.558261 0.730E-03 0.584106 0.181E-02 0.015519 0.199E-03 91.8796 6 -247.558248 0.584E-03 0.585496 0.173E-02 0.015479 0.165E-03 101.3672 7 -247.558333 0.484E-03 0.586544 0.178E-02 0.015481 0.139E-03 108.0476 8 -247.558213 0.435E-03 0.585133 0.249E-02 0.015471 0.123E-03 116.6333 9 -247.557591 0.718E-03 0.580650 0.510E-02 0.015386 0.133E-03 124.8325 10 -247.557249 0.730E-03 0.577194 0.580E-02 0.015361 0.117E-03 126.7033 11 -247.557605 0.758E-03 0.579116 0.588E-02 0.015425 0.116E-03 128.6948 12 -247.557445 0.714E-03 0.578368 0.546E-02 0.015387 0.111E-03 133.4146 13 -247.557168 0.701E-03 0.576064 0.548E-02 0.015354 0.105E-03 136.2794 14 -247.557318 0.653E-03 0.576815 0.502E-02 0.015381 0.998E-04 141.6501 15 -247.557640 0.671E-03 0.580597 0.559E-02 0.015394 0.962E-04 145.0640 17 -247.557161 0.698E-03 0.576649 0.575E-02 0.015335 0.963E-04 147.8283 18 -247.556875 0.693E-03 0.574698 0.548E-02 0.015292 0.100E-03 151.1157 19 -247.556711 0.676E-03 0.573301 0.537E-02 0.015273 0.966E-04 157.8809 20 -247.557108 0.722E-03 0.576688 0.584E-02 0.015322 0.101E-03 162.2360 21 -247.556786 0.759E-03 0.574538 0.605E-02 0.015271 0.108E-03 164.1954 22 -247.556893 0.731E-03 0.575053 0.579E-02 0.015291 0.104E-03 165.2068 23 -247.556651 0.740E-03 0.573241 0.582E-02 0.015258 0.105E-03 166.9790 24 -247.556698 0.708E-03 0.573457 0.557E-02 0.015265 0.101E-03 171.5352 26 -247.556764 0.658E-03 0.573459 0.514E-02 0.015283 0.958E-04 173.6838 27 -247.556728 0.640E-03 0.573301 0.502E-02 0.015275 0.923E-04 178.1893 28 -247.556893 0.639E-03 0.574508 0.499E-02 0.015298 0.918E-04 182.1572 29 -247.556850 0.631E-03 0.574296 0.493E-02 0.015288 0.905E-04 186.6875 30 -247.556918 0.613E-03 0.574706 0.478E-02 0.015300 0.882E-04 190.4276 32 -247.556940 0.573E-03 0.574913 0.444E-02 0.015303 0.825E-04 195.2800 33 -247.557014 0.560E-03 0.575412 0.433E-02 0.015314 0.808E-04 196.6045 34 -247.556962 0.546E-03 0.575217 0.420E-02 0.015302 0.792E-04 199.9795 35 -247.557123 0.543E-03 0.576377 0.416E-02 0.015326 0.790E-04 202.6847 36 -247.557100 0.528E-03 0.576200 0.405E-02 0.015324 0.768E-04 203.9136 37 -247.557019 0.513E-03 0.575484 0.395E-02 0.015314 0.738E-04 205.4312 38 -247.557020 0.499E-03 0.575702 0.385E-02 0.015310 0.720E-04 206.7527 40 -247.556941 0.488E-03 0.575130 0.376E-02 0.015300 0.705E-04 210.0426 41 -247.556971 0.477E-03 0.575324 0.367E-02 0.015305 0.689E-04 214.0137 42 -247.556999 0.461E-03 0.575411 0.353E-02 0.015312 0.669E-04 216.1602 43 -247.557088 0.459E-03 0.575981 0.349E-02 0.015326 0.669E-04 218.5554 44 -247.557078 0.440E-03 0.575804 0.337E-02 0.015327 0.641E-04 220.0374 46 -247.557090 0.433E-03 0.575735 0.330E-02 0.015332 0.633E-04 222.7863 47 -247.556945 0.438E-03 0.574631 0.337E-02 0.015312 0.633E-04 224.6972 48 -247.556973 0.430E-03 0.574658 0.330E-02 0.015319 0.624E-04 227.2801 50 -247.557123 0.424E-03 0.575652 0.322E-02 0.015343 0.620E-04 229.8581 51 -247.557118 0.416E-03 0.575682 0.315E-02 0.015341 0.608E-04 231.2076 52 -247.557082 0.412E-03 0.575615 0.313E-02 0.015332 0.604E-04 233.2451 54 -247.557120 0.402E-03 0.575842 0.311E-02 0.015340 0.584E-04 235.2988 55 -247.557218 0.394E-03 0.576571 0.301E-02 0.015353 0.576E-04 236.7993 56 -247.557287 0.393E-03 0.576980 0.298E-02 0.015365 0.578E-04 238.2454 58 -247.557206 0.387E-03 0.576461 0.295E-02 0.015353 0.564E-04 239.9198 60 -247.557276 0.380E-03 0.577114 0.290E-02 0.015360 0.550E-04 241.1312 61 -247.557247 0.372E-03 0.576902 0.285E-02 0.015356 0.540E-04 243.3362 62 -247.557276 0.367E-03 0.576916 0.280E-02 0.015364 0.537E-04 244.7308 63 -247.557417 0.388E-03 0.577909 0.293E-02 0.015385 0.567E-04 246.6528 65 -247.557468 0.379E-03 0.578266 0.286E-02 0.015392 0.552E-04 251.7758 71 -247.557656 0.377E-03 0.579989 0.285E-02 0.015412 0.548E-04 253.7831 73 -247.557602 0.370E-03 0.579675 0.279E-02 0.015402 0.539E-04 257.5636 75 -247.557589 0.367E-03 0.579537 0.275E-02 0.015400 0.537E-04 259.1307 76 -247.557612 0.363E-03 0.579649 0.272E-02 0.015405 0.532E-04 260.3425 77 -247.557545 0.364E-03 0.579108 0.274E-02 0.015397 0.532E-04 261.6447 78 -247.557556 0.360E-03 0.579204 0.270E-02 0.015397 0.525E-04 262.9892 80 -247.557631 0.348E-03 0.579670 0.260E-02 0.015410 0.508E-04 266.6534 83 -247.557541 0.342E-03 0.578952 0.257E-02 0.015397 0.498E-04 268.3604 84 -247.557524 0.338E-03 0.578751 0.255E-02 0.015397 0.492E-04 269.6232 85 -247.557508 0.335E-03 0.578712 0.252E-02 0.015393 0.488E-04 270.7383 87 -247.557438 0.332E-03 0.578100 0.250E-02 0.015385 0.481E-04 273.9303 89 -247.557516 0.321E-03 0.578814 0.243E-02 0.015393 0.466E-04 275.2525 91 -247.557543 0.319E-03 0.578815 0.241E-02 0.015401 0.467E-04 277.7037 93 -247.557585 0.317E-03 0.578982 0.238E-02 0.015410 0.465E-04 280.7958 96 -247.557594 0.319E-03 0.579086 0.240E-02 0.015410 0.466E-04 282.3888 97 -247.557629 0.313E-03 0.579476 0.238E-02 0.015412 0.452E-04 284.2241 100 -247.557598 0.306E-03 0.579236 0.232E-02 0.015408 0.442E-04 286.2891 103 -247.557578 0.299E-03 0.579163 0.227E-02 0.015404 0.434E-04 288.8052 104 -247.557559 0.292E-03 0.579027 0.223E-02 0.015401 0.421E-04 290.3720 105 -247.557533 0.290E-03 0.578827 0.221E-02 0.015397 0.419E-04 292.2474 107 -247.557510 0.286E-03 0.578739 0.218E-02 0.015392 0.414E-04 293.4345 110 -247.557528 0.282E-03 0.578816 0.214E-02 0.015396 0.407E-04 295.0241 111 -247.557543 0.279E-03 0.578884 0.212E-02 0.015399 0.405E-04 296.9786 113 -247.557503 0.277E-03 0.578624 0.210E-02 0.015392 0.401E-04 298.4987 114 -247.557505 0.275E-03 0.578644 0.208E-02 0.015392 0.398E-04 300.0254 115 -247.557551 0.276E-03 0.578972 0.209E-02 0.015399 0.400E-04 301.9690 119 -247.557551 0.272E-03 0.578958 0.206E-02 0.015399 0.395E-04 303.0323 120 -247.557539 0.270E-03 0.578813 0.204E-02 0.015399 0.392E-04 304.8097 122 -247.557537 0.269E-03 0.578890 0.205E-02 0.015397 0.388E-04 306.0475 123 -247.557526 0.267E-03 0.578802 0.203E-02 0.015395 0.385E-04 308.8071 124 -247.557565 0.266E-03 0.579221 0.203E-02 0.015398 0.383E-04 310.2709 125 -247.557571 0.264E-03 0.579275 0.201E-02 0.015399 0.380E-04 311.6850 126 -247.557564 0.262E-03 0.579186 0.200E-02 0.015398 0.377E-04 313.5006 128 -247.557559 0.259E-03 0.579139 0.197E-02 0.015398 0.372E-04 315.4304 131 -247.557507 0.257E-03 0.578773 0.196E-02 0.015390 0.369E-04 316.7398 133 -247.557481 0.257E-03 0.578566 0.196E-02 0.015387 0.368E-04 317.8720 135 -247.557532 0.256E-03 0.578939 0.196E-02 0.015394 0.366E-04 319.3544 136 -247.557582 0.259E-03 0.579350 0.198E-02 0.015400 0.369E-04 320.3857 137 -247.557596 0.258E-03 0.579486 0.197E-02 0.015401 0.367E-04 322.4033 139 -247.557609 0.257E-03 0.579482 0.197E-02 0.015405 0.364E-04 324.0841 142 -247.557619 0.252E-03 0.579564 0.193E-02 0.015407 0.358E-04 326.2969 143 -247.557595 0.252E-03 0.579413 0.193E-02 0.015403 0.358E-04 327.5613 144 -247.557597 0.249E-03 0.579441 0.191E-02 0.015403 0.355E-04 329.7796 147 -247.557617 0.245E-03 0.579535 0.187E-02 0.015407 0.349E-04 331.2744 149 -247.557603 0.242E-03 0.579400 0.185E-02 0.015405 0.344E-04 334.9960 152 -247.557634 0.241E-03 0.579606 0.184E-02 0.015410 0.344E-04 336.5834 154 -247.557621 0.238E-03 0.579493 0.182E-02 0.015408 0.340E-04 339.2382 155 -247.557632 0.237E-03 0.579592 0.181E-02 0.015410 0.338E-04 340.5372 156 -247.557665 0.238E-03 0.579849 0.181E-02 0.015414 0.338E-04 342.3771 157 -247.557681 0.237E-03 0.580005 0.181E-02 0.015416 0.337E-04 343.6141 160 -247.557705 0.232E-03 0.580140 0.177E-02 0.015420 0.330E-04 345.5583 161 -247.557671 0.233E-03 0.579869 0.178E-02 0.015415 0.332E-04 346.7235 163 -247.557665 0.230E-03 0.579762 0.176E-02 0.015416 0.328E-04 348.3545 165 -247.557662 0.228E-03 0.579737 0.174E-02 0.015416 0.324E-04 350.0215 167 -247.557706 0.230E-03 0.580074 0.176E-02 0.015422 0.326E-04 351.6281 169 -247.557644 0.230E-03 0.579626 0.176E-02 0.015413 0.325E-04 353.0885 170 -247.557653 0.229E-03 0.579665 0.175E-02 0.015415 0.323E-04 354.1247 171 -247.557637 0.228E-03 0.579539 0.174E-02 0.015412 0.322E-04 355.6603 172 -247.557631 0.227E-03 0.579475 0.174E-02 0.015412 0.320E-04 357.6316 175 -247.557604 0.228E-03 0.579225 0.174E-02 0.015409 0.322E-04 359.4163 176 -247.557625 0.227E-03 0.579382 0.174E-02 0.015412 0.321E-04 361.0838 179 -247.557600 0.224E-03 0.579205 0.172E-02 0.015408 0.316E-04 362.4034 181 -247.557626 0.222E-03 0.579377 0.170E-02 0.015412 0.313E-04 364.0041 182 -247.557614 0.221E-03 0.579291 0.170E-02 0.015410 0.312E-04 365.1020 185 -247.557581 0.219E-03 0.579030 0.168E-02 0.015406 0.309E-04 366.6234 186 -247.557541 0.208E-03 0.578702 0.159E-02 0.015401 0.294E-04 367.6580 188 -247.557545 0.206E-03 0.578749 0.158E-02 0.015401 0.291E-04 368.8935 190 -247.557528 0.204E-03 0.578626 0.156E-02 0.015398 0.288E-04 370.0969 192 -247.557485 0.204E-03 0.578304 0.156E-02 0.015392 0.289E-04 371.3249 193 -247.557483 0.203E-03 0.578252 0.156E-02 0.015393 0.287E-04 372.3661 194 -247.557495 0.203E-03 0.578363 0.156E-02 0.015394 0.286E-04 373.9259 195 -247.557483 0.202E-03 0.578262 0.155E-02 0.015392 0.285E-04 375.2950 198 -247.557439 0.203E-03 0.577937 0.156E-02 0.015386 0.286E-04 377.7234 203 -247.557406 0.200E-03 0.577613 0.154E-02 0.015383 0.280E-04 379.7494 206 -247.557429 0.197E-03 0.577825 0.152E-02 0.015385 0.275E-04 385.9309 216 -247.557438 0.189E-03 0.577895 0.146E-02 0.015387 0.265E-04 387.4734 218 -247.557420 0.183E-03 0.577801 0.142E-02 0.015383 0.255E-04 388.7380 221 -247.557429 0.181E-03 0.577870 0.140E-02 0.015384 0.252E-04 391.1188 223 -247.557440 0.179E-03 0.577942 0.139E-02 0.015386 0.250E-04 392.2736 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.538515357801462E-002 ------- .. >>>>> [ RES MEM : 5.622696 GB ] [ VIRT MEM : 15.121288 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1492.349009 s ] [ CPU TIME: 95469.308532 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.622696 GB ] [ VIRT MEM : 15.121288 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1492.356169 s ] [ CPU TIME: 95469.315586 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8929717724546142 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.46604939 # PT2 -0.09138041 0.00017885 # rPT2 -0.08999581 0.00017614 # # E+PT2 -247.55742980 0.00017885 # E+rPT2 -247.55604520 0.00017614 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 4.904408572843047E-003 E = -247.466049391675 Variance = 0.577841097138268 +/- 1.391123153045741E-003 PT norm = 0.124036904097186 +/- 1.003101936340557E-004 PT2 = -9.138040752586740E-002 +/- 1.788531206134533E-004 rPT2 = -8.999580819540358E-002 +/- 1.761431314838617E-004 E+PT2 = -247.557429799201 +/- 1.788531206134533E-004 E+rPT2 = -247.556045199871 +/- 1.761431314838617E-004 ----- Energy components ================= State 1 --------- Vnn = 206.521977569841 Ven = -988.909186127311 Vee = 287.640248113787 Vecp = 0.000000000000000E+000 T = 247.280911052008 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1021 -247.59108293 -0.1162 -247.59041958 -0.1328 -247.59142550 -0.1538 -247.59126125 -0.1819 -247.58954648 -0.2148 -247.58872321 -0.2535 -247.58766284 =========== =================== * Number of unique alpha determinants 77917 * Number of unique beta determinants 77921 .. >>>>> [ RES MEM : 5.882782 GB ] [ VIRT MEM : 15.373314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1610.968893 s ] [ CPU TIME: 95769.241887 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) 1.327114500105381 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -247.4660493917 0.004904 0.282E-02 1 -247.4806941984 0.004693 0.252E-03 2 -247.4809783664 0.004736 0.159E-04 3 -247.4810194049 0.004800 0.248E-05 4 -247.4810272616 0.004828 0.416E-06 5 -247.4810287030 0.004838 0.738E-07 6 -247.4810289431 0.004843 0.117E-07 7 -247.4810289810 0.004846 0.174E-08 8 -247.4810289865 0.004847 0.265E-09 9 -247.4810289874 0.004847 0.415E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 6.518719 GB ] [ VIRT MEM : 16.157024 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2777.888239 s ] [ CPU TIME: 97590.976277 s ] <<<<< .. .. >>>>> [ RES MEM : 5.883919 GB ] [ VIRT MEM : 15.374298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2777.947297 s ] [ CPU TIME: 97598.536248 s ] <<<<< .. * Energy of state 1 -247.4810289873812 * S^2 of state 1 0.4847129734956587E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 5.871655 GB ] [ VIRT MEM : 15.373241 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2784.665345 s ] [ CPU TIME: 97769.231222 s ] <<<<< .. * Number of generators 655360 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.851906 GB ] [ VIRT MEM : 15.339207 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2785.118326 s ] [ CPU TIME: 97823.712954 s ] <<<<< .. * Number of selectors 655360 * pt2_n_tasks_max 66 * PT2 Energy denominator -247.4810289873812 .. >>>>> [ RES MEM : 5.926079 GB ] [ VIRT MEM : 15.414406 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2785.326267 s ] [ CPU TIME: 97850.324978 s ] <<<<< .. * Number of generators 655360 * Number of comb teeth 100 .. >>>>> [ RES MEM : 5.926079 GB ] [ VIRT MEM : 15.414406 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2785.334559 s ] [ CPU TIME: 97851.387583 s ] <<<<< .. * Number of selectors 655360 * pt2_n_tasks_max 66 * Number of tasks 732070 * Number of fragmented tasks 8100 * Number of threads for PT2 128 * Memory (Gb) 12.58717053830624 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -247.559442 0.199E-02 0.512236 0.175E-01 0.012772 0.237E-03 142.5659 4 -247.559198 0.136E-02 0.510835 0.118E-01 0.012717 0.172E-03 165.8398 5 -247.559548 0.108E-02 0.511970 0.885E-02 0.012796 0.157E-03 183.9688 6 -247.560892 0.164E-02 0.522608 0.129E-01 0.012969 0.229E-03 203.5689 7 -247.561185 0.141E-02 0.524436 0.109E-01 0.013017 0.200E-03 214.9826 8 -247.561306 0.122E-02 0.523664 0.933E-02 0.013065 0.180E-03 233.2701 9 -247.560735 0.121E-02 0.519814 0.914E-02 0.012972 0.178E-03 251.0884 10 -247.560974 0.111E-02 0.521740 0.847E-02 0.013002 0.160E-03 254.3955 11 -247.560787 0.102E-02 0.519600 0.779E-02 0.012995 0.148E-03 258.2004 12 -247.560569 0.957E-03 0.518086 0.722E-02 0.012965 0.139E-03 266.8481 13 -247.560587 0.881E-03 0.518651 0.668E-02 0.012960 0.128E-03 271.6094 14 -247.560754 0.835E-03 0.520152 0.636E-02 0.012976 0.120E-03 283.3801 15 -247.560844 0.785E-03 0.520186 0.596E-02 0.013000 0.113E-03 290.9896 16 -247.560484 0.830E-03 0.518076 0.611E-02 0.012939 0.122E-03 292.3394 17 -247.560399 0.795E-03 0.517602 0.583E-02 0.012924 0.116E-03 298.6269 18 -247.560434 0.749E-03 0.518042 0.551E-02 0.012924 0.110E-03 302.2624 19 -247.560581 0.735E-03 0.518184 0.539E-02 0.012965 0.109E-03 311.9323 20 -247.560834 0.742E-03 0.520075 0.546E-02 0.012998 0.108E-03 323.9802 21 -247.560619 0.741E-03 0.518305 0.552E-02 0.012971 0.107E-03 326.1591 22 -247.560772 0.721E-03 0.519773 0.546E-02 0.012985 0.104E-03 331.3538 23 -247.561253 0.843E-03 0.523247 0.629E-02 0.013054 0.121E-03 334.1753 24 -247.561448 0.837E-03 0.524547 0.618E-02 0.013085 0.122E-03 339.8278 25 -247.561381 0.805E-03 0.523817 0.597E-02 0.013080 0.117E-03 343.9049 26 -247.561240 0.788E-03 0.522663 0.585E-02 0.013062 0.114E-03 347.1963 27 -247.561280 0.759E-03 0.523366 0.567E-02 0.013060 0.110E-03 355.8086 28 -247.561262 0.731E-03 0.523666 0.547E-02 0.013050 0.106E-03 363.7232 29 -247.561501 0.745E-03 0.525780 0.569E-02 0.013079 0.106E-03 372.4335 30 -247.561528 0.720E-03 0.525883 0.550E-02 0.013084 0.103E-03 379.6774 31 -247.561409 0.707E-03 0.525049 0.538E-02 0.013066 0.101E-03 383.1503 32 -247.561146 0.729E-03 0.522878 0.559E-02 0.013035 0.103E-03 391.7007 33 -247.561148 0.706E-03 0.522633 0.543E-02 0.013040 0.996E-04 395.1887 34 -247.561162 0.688E-03 0.522545 0.532E-02 0.013046 0.962E-04 402.5707 35 -247.561078 0.673E-03 0.521760 0.522E-02 0.013037 0.938E-04 405.4262 36 -247.561220 0.669E-03 0.522686 0.516E-02 0.013058 0.936E-04 408.4674 37 -247.561165 0.646E-03 0.522070 0.503E-02 0.013055 0.897E-04 412.1923 38 -247.560968 0.659E-03 0.520621 0.511E-02 0.013027 0.916E-04 417.3880 40 -247.560696 0.646E-03 0.518178 0.505E-02 0.012998 0.886E-04 422.2557 41 -247.560727 0.631E-03 0.518530 0.494E-02 0.013000 0.865E-04 427.2051 42 -247.560764 0.620E-03 0.518856 0.485E-02 0.013005 0.847E-04 432.7322 43 -247.560947 0.633E-03 0.519972 0.487E-02 0.013036 0.883E-04 440.0157 44 -247.560942 0.621E-03 0.519549 0.482E-02 0.013044 0.853E-04 441.9737 45 -247.560878 0.610E-03 0.519052 0.474E-02 0.013036 0.838E-04 445.3719 47 -247.560878 0.584E-03 0.519287 0.455E-02 0.013030 0.800E-04 451.0008 48 -247.560946 0.575E-03 0.519897 0.450E-02 0.013037 0.787E-04 453.8896 49 -247.560923 0.564E-03 0.519727 0.441E-02 0.013034 0.771E-04 455.9429 50 -247.561019 0.557E-03 0.520440 0.436E-02 0.013046 0.762E-04 460.2772 51 -247.560937 0.552E-03 0.519732 0.431E-02 0.013036 0.755E-04 463.3986 52 -247.560994 0.544E-03 0.519937 0.423E-02 0.013048 0.751E-04 466.0685 53 -247.561034 0.551E-03 0.520134 0.433E-02 0.013057 0.750E-04 467.7479 54 -247.561029 0.540E-03 0.520218 0.425E-02 0.013054 0.737E-04 470.7510 55 -247.561027 0.530E-03 0.520238 0.417E-02 0.013055 0.723E-04 473.3172 56 -247.561038 0.521E-03 0.520238 0.409E-02 0.013058 0.711E-04 475.4326 58 -247.561181 0.524E-03 0.521216 0.409E-02 0.013078 0.716E-04 479.5154 60 -247.561159 0.509E-03 0.521056 0.397E-02 0.013075 0.698E-04 483.2181 61 -247.561207 0.503E-03 0.521410 0.392E-02 0.013081 0.689E-04 486.4615 63 -247.561232 0.486E-03 0.521720 0.377E-02 0.013080 0.669E-04 490.8666 64 -247.561276 0.480E-03 0.522024 0.372E-02 0.013087 0.662E-04 491.9329 67 -247.561254 0.459E-03 0.521691 0.355E-02 0.013087 0.638E-04 495.8831 68 -247.561191 0.457E-03 0.521173 0.353E-02 0.013079 0.633E-04 497.9631 69 -247.561208 0.450E-03 0.521197 0.348E-02 0.013084 0.625E-04 501.3476 71 -247.561190 0.438E-03 0.521110 0.339E-02 0.013080 0.608E-04 505.7502 73 -247.561145 0.424E-03 0.520781 0.327E-02 0.013073 0.594E-04 507.7673 74 -247.561150 0.419E-03 0.520867 0.323E-02 0.013073 0.586E-04 511.9927 75 -247.561171 0.414E-03 0.521061 0.319E-02 0.013075 0.579E-04 518.9437 78 -247.561215 0.401E-03 0.521553 0.311E-02 0.013077 0.559E-04 522.7790 80 -247.561212 0.391E-03 0.521554 0.303E-02 0.013076 0.545E-04 526.0944 81 -247.561305 0.397E-03 0.522223 0.307E-02 0.013089 0.553E-04 527.4947 82 -247.561284 0.393E-03 0.522026 0.304E-02 0.013087 0.547E-04 532.1807 84 -247.561288 0.385E-03 0.521919 0.297E-02 0.013090 0.538E-04 534.5376 85 -247.561302 0.381E-03 0.521988 0.294E-02 0.013093 0.532E-04 536.8478 86 -247.561273 0.377E-03 0.521688 0.290E-02 0.013090 0.527E-04 540.4234 87 -247.561332 0.377E-03 0.522166 0.291E-02 0.013097 0.526E-04 543.5254 89 -247.561331 0.374E-03 0.522093 0.289E-02 0.013098 0.520E-04 548.7893 91 -247.561336 0.366E-03 0.522037 0.283E-02 0.013101 0.509E-04 550.4570 92 -247.561390 0.358E-03 0.522375 0.277E-02 0.013109 0.497E-04 552.9404 93 -247.561383 0.354E-03 0.522305 0.274E-02 0.013108 0.491E-04 555.0917 95 -247.561358 0.347E-03 0.522228 0.269E-02 0.013103 0.483E-04 558.4467 97 -247.561410 0.348E-03 0.522654 0.268E-02 0.013110 0.485E-04 562.3513 100 -247.561302 0.354E-03 0.521883 0.274E-02 0.013094 0.490E-04 565.3320 101 -247.561339 0.352E-03 0.522235 0.273E-02 0.013097 0.486E-04 568.8753 104 -247.561328 0.343E-03 0.522241 0.266E-02 0.013094 0.473E-04 573.5237 105 -247.561289 0.341E-03 0.521884 0.265E-02 0.013090 0.469E-04 576.9752 107 -247.561285 0.335E-03 0.521812 0.261E-02 0.013090 0.461E-04 578.4258 109 -247.561345 0.333E-03 0.522297 0.258E-02 0.013098 0.458E-04 579.4740 110 -247.561367 0.330E-03 0.522441 0.256E-02 0.013101 0.455E-04 581.9592 111 -247.561358 0.327E-03 0.522420 0.254E-02 0.013099 0.451E-04 584.7984 113 -247.561278 0.327E-03 0.521823 0.253E-02 0.013088 0.450E-04 588.6788 114 -247.561286 0.324E-03 0.521806 0.251E-02 0.013090 0.447E-04 590.6360 115 -247.561276 0.317E-03 0.521849 0.244E-02 0.013087 0.442E-04 593.1683 118 -247.561237 0.312E-03 0.521531 0.241E-02 0.013082 0.433E-04 596.1195 120 -247.561225 0.307E-03 0.521432 0.237E-02 0.013081 0.428E-04 602.5749 123 -247.561254 0.299E-03 0.521565 0.229E-02 0.013087 0.421E-04 606.3115 124 -247.561266 0.297E-03 0.521711 0.227E-02 0.013087 0.417E-04 609.5897 125 -247.561309 0.298E-03 0.522036 0.228E-02 0.013094 0.418E-04 612.7366 126 -247.561322 0.296E-03 0.522038 0.226E-02 0.013097 0.417E-04 616.3479 128 -247.561332 0.292E-03 0.522112 0.223E-02 0.013099 0.412E-04 619.9473 131 -247.561292 0.288E-03 0.521867 0.220E-02 0.013092 0.406E-04 622.4061 132 -247.561259 0.287E-03 0.521595 0.220E-02 0.013088 0.405E-04 623.5313 134 -247.561263 0.283E-03 0.521673 0.217E-02 0.013087 0.399E-04 625.2764 135 -247.561309 0.285E-03 0.522018 0.218E-02 0.013094 0.402E-04 627.0009 136 -247.561286 0.284E-03 0.521823 0.217E-02 0.013091 0.400E-04 629.3446 137 -247.561270 0.282E-03 0.521759 0.216E-02 0.013087 0.398E-04 632.5487 138 -247.561235 0.278E-03 0.521472 0.213E-02 0.013083 0.392E-04 635.4299 141 -247.561233 0.273E-03 0.521375 0.210E-02 0.013084 0.385E-04 637.9979 142 -247.561219 0.272E-03 0.521222 0.209E-02 0.013083 0.382E-04 640.6774 143 -247.561196 0.271E-03 0.521027 0.208E-02 0.013081 0.380E-04 643.0061 144 -247.561219 0.270E-03 0.521248 0.208E-02 0.013083 0.380E-04 645.6207 146 -247.561242 0.267E-03 0.521373 0.205E-02 0.013087 0.377E-04 647.7387 147 -247.561251 0.266E-03 0.521454 0.204E-02 0.013088 0.374E-04 648.7880 148 -247.561230 0.265E-03 0.521311 0.203E-02 0.013085 0.373E-04 650.2827 149 -247.561259 0.265E-03 0.521538 0.203E-02 0.013088 0.372E-04 652.4512 151 -247.561293 0.263E-03 0.521732 0.202E-02 0.013094 0.368E-04 655.0888 152 -247.561282 0.261E-03 0.521657 0.201E-02 0.013093 0.366E-04 658.6854 153 -247.561310 0.261E-03 0.521889 0.201E-02 0.013096 0.366E-04 660.2838 154 -247.561313 0.259E-03 0.521851 0.200E-02 0.013098 0.364E-04 663.0802 155 -247.561285 0.259E-03 0.521655 0.199E-02 0.013093 0.364E-04 665.8183 156 -247.561303 0.258E-03 0.521817 0.199E-02 0.013096 0.362E-04 668.1085 157 -247.561298 0.257E-03 0.521769 0.197E-02 0.013095 0.360E-04 670.0537 159 -247.561248 0.256E-03 0.521282 0.197E-02 0.013091 0.358E-04 672.8532 160 -247.561213 0.257E-03 0.520992 0.198E-02 0.013086 0.359E-04 674.3655 162 -247.561218 0.254E-03 0.521012 0.196E-02 0.013087 0.355E-04 676.3353 163 -247.561200 0.253E-03 0.520874 0.195E-02 0.013085 0.353E-04 678.9399 165 -247.561171 0.252E-03 0.520652 0.194E-02 0.013081 0.351E-04 682.3205 167 -247.561173 0.250E-03 0.520748 0.191E-02 0.013080 0.351E-04 683.9531 168 -247.561195 0.249E-03 0.520868 0.191E-02 0.013084 0.351E-04 686.5175 169 -247.561201 0.248E-03 0.520956 0.190E-02 0.013084 0.349E-04 688.2296 170 -247.561197 0.246E-03 0.520969 0.189E-02 0.013083 0.347E-04 691.1607 171 -247.561207 0.245E-03 0.521063 0.188E-02 0.013084 0.345E-04 693.1812 172 -247.561246 0.247E-03 0.521325 0.189E-02 0.013090 0.348E-04 695.8991 174 -247.561234 0.245E-03 0.521234 0.187E-02 0.013088 0.345E-04 698.8230 175 -247.561280 0.244E-03 0.521609 0.185E-02 0.013094 0.346E-04 700.6222 176 -247.561252 0.244E-03 0.521421 0.185E-02 0.013090 0.347E-04 702.1702 177 -247.561238 0.243E-03 0.521308 0.184E-02 0.013088 0.345E-04 704.0890 181 -247.561218 0.238E-03 0.521220 0.181E-02 0.013084 0.338E-04 707.9013 182 -247.561262 0.241E-03 0.521650 0.185E-02 0.013088 0.339E-04 711.2973 186 -247.561282 0.236E-03 0.521853 0.182E-02 0.013090 0.331E-04 713.2335 187 -247.561279 0.234E-03 0.521843 0.181E-02 0.013089 0.330E-04 714.6899 188 -247.561301 0.234E-03 0.522023 0.181E-02 0.013092 0.329E-04 717.2231 190 -247.561324 0.233E-03 0.522209 0.180E-02 0.013095 0.327E-04 719.6453 191 -247.561355 0.234E-03 0.522461 0.180E-02 0.013098 0.328E-04 721.5295 193 -247.561387 0.234E-03 0.522667 0.179E-02 0.013104 0.329E-04 724.5867 194 -247.561401 0.233E-03 0.522772 0.178E-02 0.013106 0.328E-04 726.6717 195 -247.561399 0.232E-03 0.522719 0.178E-02 0.013106 0.326E-04 728.5507 197 -247.561366 0.231E-03 0.522480 0.177E-02 0.013101 0.325E-04 730.6155 198 -247.561372 0.229E-03 0.522553 0.176E-02 0.013102 0.323E-04 733.2198 201 -247.561400 0.225E-03 0.522745 0.173E-02 0.013106 0.318E-04 734.8447 203 -247.561381 0.224E-03 0.522622 0.172E-02 0.013102 0.316E-04 736.5210 205 -247.561363 0.224E-03 0.522525 0.172E-02 0.013099 0.315E-04 738.3168 207 -247.561385 0.222E-03 0.522640 0.170E-02 0.013103 0.314E-04 741.6068 211 -247.561400 0.220E-03 0.522658 0.168E-02 0.013107 0.310E-04 743.5651 213 -247.561389 0.218E-03 0.522560 0.167E-02 0.013106 0.307E-04 745.8505 214 -247.561384 0.217E-03 0.522545 0.166E-02 0.013104 0.306E-04 747.4054 215 -247.561423 0.217E-03 0.522859 0.167E-02 0.013110 0.306E-04 748.6437 216 -247.561437 0.217E-03 0.522975 0.166E-02 0.013111 0.305E-04 750.8967 217 -247.561429 0.216E-03 0.522902 0.166E-02 0.013110 0.304E-04 752.1814 218 -247.561439 0.215E-03 0.522983 0.165E-02 0.013112 0.303E-04 754.2126 220 -247.561441 0.215E-03 0.523037 0.165E-02 0.013111 0.303E-04 755.7356 221 -247.561434 0.214E-03 0.522979 0.164E-02 0.013111 0.302E-04 757.6962 222 -247.561436 0.213E-03 0.523008 0.163E-02 0.013111 0.301E-04 758.7027 224 -247.561417 0.212E-03 0.522817 0.162E-02 0.013109 0.299E-04 760.9994 226 -247.561416 0.211E-03 0.522787 0.161E-02 0.013109 0.297E-04 762.0105 227 -247.561371 0.209E-03 0.522468 0.160E-02 0.013102 0.295E-04 763.2903 228 -247.561346 0.210E-03 0.522282 0.161E-02 0.013099 0.296E-04 765.8216 229 -247.561372 0.211E-03 0.522494 0.161E-02 0.013102 0.296E-04 768.0869 231 -247.561384 0.209E-03 0.522563 0.160E-02 0.013104 0.295E-04 770.1001 232 -247.561379 0.209E-03 0.522524 0.160E-02 0.013103 0.294E-04 772.2835 234 -247.561369 0.207E-03 0.522435 0.159E-02 0.013103 0.291E-04 773.4527 235 -247.561378 0.206E-03 0.522479 0.158E-02 0.013104 0.291E-04 775.0242 237 -247.561417 0.207E-03 0.522765 0.158E-02 0.013110 0.291E-04 776.2364 239 -247.561395 0.206E-03 0.522591 0.157E-02 0.013107 0.290E-04 777.8196 240 -247.561374 0.206E-03 0.522451 0.157E-02 0.013104 0.290E-04 780.3761 244 -247.561393 0.204E-03 0.522565 0.156E-02 0.013107 0.287E-04 781.7685 245 -247.561390 0.203E-03 0.522574 0.155E-02 0.013106 0.286E-04 785.7613 248 -247.561378 0.201E-03 0.522492 0.154E-02 0.013105 0.284E-04 786.8276 251 -247.561397 0.200E-03 0.522703 0.153E-02 0.013106 0.282E-04 789.1186 253 -247.561410 0.199E-03 0.522794 0.152E-02 0.013108 0.281E-04 791.7825 255 -247.561422 0.198E-03 0.522875 0.151E-02 0.013109 0.279E-04 794.1191 257 -247.561401 0.197E-03 0.522727 0.151E-02 0.013106 0.278E-04 796.8053 258 -247.561386 0.197E-03 0.522609 0.150E-02 0.013104 0.278E-04 798.3667 260 -247.561395 0.196E-03 0.522684 0.150E-02 0.013106 0.276E-04 802.8341 264 -247.561392 0.194E-03 0.522684 0.148E-02 0.013105 0.273E-04 805.6441 266 -247.561367 0.193E-03 0.522478 0.147E-02 0.013102 0.271E-04 807.6906 267 -247.561373 0.192E-03 0.522522 0.147E-02 0.013102 0.270E-04 808.8742 268 -247.561367 0.192E-03 0.522490 0.146E-02 0.013101 0.270E-04 810.1550 269 -247.561365 0.191E-03 0.522441 0.146E-02 0.013102 0.269E-04 811.7141 270 -247.561359 0.190E-03 0.522401 0.145E-02 0.013101 0.268E-04 812.8023 271 -247.561365 0.190E-03 0.522429 0.145E-02 0.013102 0.267E-04 813.9069 272 -247.561362 0.189E-03 0.522419 0.144E-02 0.013102 0.266E-04 815.7604 275 -247.561360 0.187E-03 0.522404 0.143E-02 0.013101 0.263E-04 817.9368 277 -247.561401 0.188E-03 0.522674 0.143E-02 0.013108 0.265E-04 820.9447 281 -247.561414 0.187E-03 0.522733 0.142E-02 0.013110 0.264E-04 823.5517 284 -247.561453 0.187E-03 0.523075 0.142E-02 0.013114 0.263E-04 825.4300 287 -247.561456 0.186E-03 0.523086 0.142E-02 0.013115 0.262E-04 827.2043 288 -247.561448 0.185E-03 0.523018 0.141E-02 0.013114 0.261E-04 828.5912 290 -247.561399 0.185E-03 0.522655 0.141E-02 0.013107 0.259E-04 831.0164 292 -247.561382 0.184E-03 0.522529 0.140E-02 0.013105 0.258E-04 832.1880 293 -247.561400 0.184E-03 0.522661 0.141E-02 0.013107 0.259E-04 833.8619 294 -247.561386 0.184E-03 0.522547 0.141E-02 0.013106 0.258E-04 835.8476 297 -247.561382 0.183E-03 0.522529 0.140E-02 0.013105 0.256E-04 838.0397 299 -247.561391 0.183E-03 0.522613 0.140E-02 0.013106 0.256E-04 840.3703 300 -247.561386 0.182E-03 0.522551 0.140E-02 0.013106 0.255E-04 841.5809 302 -247.561407 0.182E-03 0.522723 0.139E-02 0.013108 0.255E-04 843.0766 305 -247.561387 0.182E-03 0.522584 0.139E-02 0.013105 0.255E-04 844.3750 306 -247.561399 0.182E-03 0.522690 0.139E-02 0.013107 0.254E-04 846.0521 307 -247.561394 0.181E-03 0.522654 0.139E-02 0.013106 0.254E-04 848.5726 310 -247.561429 0.181E-03 0.522906 0.138E-02 0.013111 0.253E-04 850.6441 312 -247.561454 0.180E-03 0.523074 0.138E-02 0.013115 0.253E-04 852.4345 313 -247.561482 0.180E-03 0.523261 0.137E-02 0.013120 0.253E-04 853.8687 314 -247.561488 0.179E-03 0.523310 0.137E-02 0.013120 0.252E-04 854.9795 317 -247.561529 0.179E-03 0.523669 0.137E-02 0.013125 0.252E-04 857.8642 320 -247.561503 0.178E-03 0.523465 0.137E-02 0.013122 0.250E-04 860.2055 322 -247.561527 0.180E-03 0.523616 0.138E-02 0.013125 0.252E-04 862.2053 325 -247.561520 0.179E-03 0.523546 0.137E-02 0.013125 0.250E-04 864.6241 328 -247.561520 0.178E-03 0.523560 0.136E-02 0.013125 0.249E-04 866.5062 329 -247.561506 0.178E-03 0.523455 0.136E-02 0.013123 0.249E-04 868.5753 331 -247.561519 0.177E-03 0.523577 0.135E-02 0.013124 0.248E-04 869.7200 335 -247.561531 0.176E-03 0.523633 0.134E-02 0.013126 0.246E-04 871.8362 338 -247.561537 0.172E-03 0.523708 0.132E-02 0.013126 0.242E-04 873.3479 339 -247.561528 0.172E-03 0.523648 0.132E-02 0.013125 0.241E-04 875.5616 343 -247.561547 0.171E-03 0.523836 0.131E-02 0.013127 0.240E-04 877.4685 346 -247.561568 0.170E-03 0.523977 0.130E-02 0.013130 0.239E-04 879.1841 347 -247.561561 0.170E-03 0.523953 0.130E-02 0.013129 0.239E-04 880.3621 349 -247.561572 0.169E-03 0.524008 0.129E-02 0.013131 0.238E-04 881.6729 350 -247.561567 0.169E-03 0.523954 0.129E-02 0.013130 0.237E-04 883.1821 352 -247.561581 0.168E-03 0.524061 0.128E-02 0.013132 0.237E-04 885.3053 356 -247.561595 0.167E-03 0.524216 0.128E-02 0.013133 0.235E-04 886.3421 357 -247.561601 0.167E-03 0.524265 0.128E-02 0.013134 0.234E-04 889.1593 360 -247.561618 0.166E-03 0.524371 0.127E-02 0.013137 0.234E-04 890.4161 361 -247.561629 0.166E-03 0.524434 0.127E-02 0.013139 0.234E-04 892.2313 363 -247.561616 0.161E-03 0.524341 0.123E-02 0.013137 0.228E-04 893.3065 364 -247.561634 0.162E-03 0.524475 0.123E-02 0.013139 0.229E-04 894.4636 367 -247.561641 0.162E-03 0.524503 0.123E-02 0.013141 0.228E-04 896.5313 371 -247.561642 0.160E-03 0.524528 0.122E-02 0.013141 0.227E-04 898.6064 372 -247.561643 0.160E-03 0.524521 0.122E-02 0.013141 0.226E-04 901.1693 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.314060395442334E-002 ------- .. >>>>> [ RES MEM : 4.944515 GB ] [ VIRT MEM : 14.471279 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3690.164887 s ] [ CPU TIME: 212426.078046 s ] <<<<< .. * Number of generators 655360 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.944515 GB ] [ VIRT MEM : 14.471279 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3690.177556 s ] [ CPU TIME: 212426.090591 s ] <<<<< .. * Number of selectors 655360 * pt2_n_tasks_max 66 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9058857882566983 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.48102899 # PT2 -0.08061056 0.00015952 # rPT2 -0.07956503 0.00015745 # # E+PT2 -247.56163955 0.00015952 # E+rPT2 -247.56059402 0.00015745 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 4.847129734956587E-003 E = -247.481028987381 Variance = 0.524493878373539 +/- 1.216042407586096E-003 PT norm = 0.114632473385264 +/- 9.828150506654782E-005 PT2 = -8.061056352509584E-002 +/- 1.595184129383724E-004 rPT2 = -7.956503096456902E-002 +/- 1.574494323055957E-004 E+PT2 = -247.561639550906 +/- 1.595184129383724E-004 E+rPT2 = -247.560594018346 +/- 1.574494323055957E-004 ----- Energy components ================= State 1 --------- Vnn = 206.521977569841 Ven = -988.912182419688 Vee = 287.606035347619 Vecp = 0.000000000000000E+000 T = 247.303140514847 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0900 -247.59529200 -0.1021 -247.59315914 -0.1162 -247.59190029 -0.1328 -247.59207183 -0.1538 -247.59175049 -0.1819 -247.59027964 -0.2148 -247.58942994 =========== =================== * Number of unique alpha determinants 132785 * Number of unique beta determinants 132792 .. >>>>> [ RES MEM : 5.549038 GB ] [ VIRT MEM : 15.172085 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4010.190785 s ] [ CPU TIME: 213068.906653 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) 2.533097509294748 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -247.4810289874 0.004847 0.246E-02 1 -247.4943958796 0.004603 0.181E-03 2 -247.4946401562 0.004628 0.139E-04 3 -247.4946774863 0.004679 0.203E-05 4 -247.4946842893 0.004699 0.445E-06 5 -247.4946857515 0.004706 0.787E-07 6 -247.4946860164 0.004710 0.142E-07 7 -247.4946860610 0.004713 0.255E-08 8 -247.4946860685 0.004714 0.404E-09 9 -247.4946860698 0.004714 0.687E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 6.834282 GB ] [ VIRT MEM : 16.739555 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7196.046841 s ] [ CPU TIME: 217251.727687 s ] <<<<< .. .. >>>>> [ RES MEM : 5.564716 GB ] [ VIRT MEM : 15.175579 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7196.153440 s ] [ CPU TIME: 217265.368784 s ] <<<<< .. * Energy of state 1 -247.4946860697633 * S^2 of state 1 0.4714008891884443E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 5.548855 GB ] [ VIRT MEM : 15.175579 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7206.995670 s ] [ CPU TIME: 217454.241342 s ] <<<<< .. * Number of generators 1310718 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.501675 GB ] [ VIRT MEM : 15.114468 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7207.790488 s ] [ CPU TIME: 217525.989954 s ] <<<<< .. * Number of selectors 1310718 * pt2_n_tasks_max 132 * PT2 Energy denominator -247.4946860697633 .. >>>>> [ RES MEM : 5.658096 GB ] [ VIRT MEM : 15.271702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7208.255733 s ] [ CPU TIME: 217579.918167 s ] <<<<< .. * Number of generators 1310718 * Number of comb teeth 100 .. >>>>> [ RES MEM : 5.658096 GB ] [ VIRT MEM : 15.271702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7208.272462 s ] [ CPU TIME: 217579.934771 s ] <<<<< .. * Number of selectors 1310718 * pt2_n_tasks_max 132 * Number of tasks 1439958 * Number of fragmented tasks 8810 * Number of threads for PT2 128 * Memory (Gb) 25.16300739295781 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -247.564944 0.207E-02 0.484239 0.185E-01 0.010898 0.314E-03 367.2002 4 -247.565311 0.145E-02 0.483618 0.121E-01 0.011006 0.236E-03 433.0452 5 -247.564598 0.133E-02 0.475639 0.127E-01 0.010945 0.188E-03 485.1725 6 -247.564418 0.110E-02 0.471763 0.110E-01 0.010958 0.149E-03 542.4290 7 -247.565240 0.126E-02 0.476624 0.106E-01 0.011097 0.192E-03 576.5478 8 -247.564639 0.126E-02 0.471334 0.107E-01 0.011025 0.180E-03 628.7304 9 -247.564509 0.111E-02 0.470394 0.945E-02 0.011003 0.160E-03 674.7730 10 -247.565100 0.116E-02 0.475731 0.998E-02 0.011064 0.157E-03 682.2306 11 -247.564877 0.107E-02 0.473151 0.942E-02 0.011051 0.139E-03 691.4169 12 -247.564478 0.105E-02 0.470018 0.917E-02 0.010996 0.139E-03 713.3589 13 -247.564543 0.970E-03 0.470504 0.843E-02 0.011005 0.128E-03 723.7760 14 -247.564716 0.909E-03 0.470989 0.777E-02 0.011043 0.124E-03 749.7166 15 -247.565338 0.105E-02 0.474960 0.822E-02 0.011139 0.150E-03 766.0647 16 -247.565749 0.106E-02 0.477887 0.826E-02 0.011197 0.151E-03 769.1065 17 -247.565649 0.993E-03 0.476513 0.779E-02 0.011196 0.141E-03 778.5673 18 -247.565601 0.936E-03 0.475604 0.740E-02 0.011198 0.133E-03 799.0604 19 -247.565923 0.936E-03 0.477954 0.736E-02 0.011243 0.132E-03 822.4318 20 -247.565635 0.933E-03 0.475443 0.743E-02 0.011209 0.130E-03 855.1452 21 -247.565732 0.887E-03 0.475984 0.703E-02 0.011225 0.124E-03 859.7836 22 -247.565566 0.862E-03 0.474791 0.681E-02 0.011200 0.121E-03 871.0712 23 -247.565569 0.821E-03 0.474511 0.651E-02 0.011207 0.115E-03 879.4499 24 -247.565532 0.786E-03 0.474368 0.623E-02 0.011197 0.110E-03 892.7134 25 -247.565387 0.768E-03 0.473498 0.604E-02 0.011173 0.109E-03 901.9874 26 -247.565444 0.739E-03 0.474105 0.580E-02 0.011176 0.105E-03 908.7276 27 -247.565586 0.725E-03 0.475382 0.573E-02 0.011194 0.103E-03 933.6909 28 -247.565695 0.707E-03 0.476333 0.560E-02 0.011206 0.997E-04 954.8544 29 -247.565627 0.695E-03 0.475574 0.555E-02 0.011200 0.971E-04 973.9710 30 -247.565586 0.673E-03 0.475319 0.536E-02 0.011192 0.941E-04 995.1329 31 -247.565517 0.657E-03 0.474903 0.523E-02 0.011183 0.916E-04 1000.7319 32 -247.565329 0.664E-03 0.473287 0.531E-02 0.011161 0.915E-04 1021.5698 33 -247.565146 0.669E-03 0.471702 0.539E-02 0.011139 0.913E-04 1032.1356 34 -247.565043 0.657E-03 0.470771 0.532E-02 0.011130 0.889E-04 1050.5815 35 -247.565143 0.646E-03 0.471446 0.521E-02 0.011146 0.878E-04 1054.5387 36 -247.565203 0.633E-03 0.471988 0.514E-02 0.011152 0.851E-04 1063.8989 37 -247.565176 0.616E-03 0.471535 0.502E-02 0.011153 0.828E-04 1070.8637 38 -247.565336 0.617E-03 0.472674 0.498E-02 0.011177 0.834E-04 1076.2297 39 -247.565307 0.602E-03 0.472639 0.485E-02 0.011170 0.815E-04 1085.0616 40 -247.565387 0.592E-03 0.473104 0.475E-02 0.011183 0.806E-04 1093.8374 41 -247.565416 0.577E-03 0.473449 0.464E-02 0.011185 0.784E-04 1106.1437 42 -247.565556 0.581E-03 0.474493 0.464E-02 0.011204 0.788E-04 1120.0719 43 -247.565533 0.567E-03 0.474299 0.454E-02 0.011200 0.770E-04 1130.4417 44 -247.565425 0.563E-03 0.473357 0.445E-02 0.011189 0.775E-04 1136.0168 45 -247.565246 0.579E-03 0.471971 0.456E-02 0.011164 0.796E-04 1142.9922 46 -247.565114 0.581E-03 0.470857 0.460E-02 0.011148 0.796E-04 1146.0793 47 -247.565316 0.617E-03 0.472444 0.485E-02 0.011174 0.841E-04 1157.4002 48 -247.565522 0.638E-03 0.474141 0.505E-02 0.011200 0.865E-04 1161.6145 49 -247.565529 0.625E-03 0.474410 0.495E-02 0.011197 0.847E-04 1166.8782 50 -247.565552 0.614E-03 0.474571 0.485E-02 0.011200 0.835E-04 1175.8946 51 -247.565545 0.602E-03 0.474520 0.476E-02 0.011198 0.818E-04 1181.2894 52 -247.565581 0.586E-03 0.474982 0.463E-02 0.011198 0.800E-04 1187.5119 53 -247.565607 0.576E-03 0.475088 0.454E-02 0.011203 0.787E-04 1190.1584 54 -247.565706 0.573E-03 0.475750 0.450E-02 0.011218 0.787E-04 1197.3466 55 -247.565726 0.561E-03 0.476095 0.438E-02 0.011218 0.777E-04 1202.0316 56 -247.565617 0.561E-03 0.475341 0.437E-02 0.011201 0.780E-04 1205.1215 58 -247.565635 0.542E-03 0.475572 0.419E-02 0.011202 0.761E-04 1213.0886 59 -247.565661 0.533E-03 0.475588 0.412E-02 0.011209 0.751E-04 1214.7039 60 -247.565707 0.526E-03 0.475893 0.406E-02 0.011216 0.742E-04 1219.3261 61 -247.565807 0.527E-03 0.476720 0.408E-02 0.011228 0.741E-04 1223.0468 62 -247.565812 0.517E-03 0.476649 0.400E-02 0.011232 0.726E-04 1229.1133 63 -247.565806 0.509E-03 0.476571 0.394E-02 0.011231 0.714E-04 1237.7571 64 -247.565775 0.502E-03 0.476286 0.389E-02 0.011228 0.703E-04 1238.7730 65 -247.565768 0.494E-03 0.476186 0.383E-02 0.011228 0.693E-04 1241.9296 67 -247.565768 0.481E-03 0.476102 0.373E-02 0.011229 0.673E-04 1248.1644 68 -247.565755 0.472E-03 0.476379 0.365E-02 0.011219 0.667E-04 1251.1228 69 -247.565701 0.468E-03 0.475879 0.363E-02 0.011213 0.660E-04 1258.0696 70 -247.565740 0.463E-03 0.476099 0.358E-02 0.011220 0.654E-04 1259.5643 71 -247.565768 0.457E-03 0.476211 0.353E-02 0.011225 0.647E-04 1267.0226 72 -247.565731 0.452E-03 0.475872 0.350E-02 0.011221 0.639E-04 1271.6672 74 -247.565647 0.449E-03 0.475080 0.349E-02 0.011212 0.629E-04 1280.2212 75 -247.565608 0.444E-03 0.474674 0.347E-02 0.011209 0.619E-04 1284.4787 76 -247.565657 0.440E-03 0.475142 0.346E-02 0.011214 0.612E-04 1288.5210 77 -247.565738 0.442E-03 0.475790 0.347E-02 0.011224 0.613E-04 1294.4314 78 -247.565710 0.436E-03 0.475455 0.344E-02 0.011223 0.603E-04 1300.2242 79 -247.565740 0.432E-03 0.475908 0.342E-02 0.011223 0.595E-04 1301.8919 80 -247.565757 0.427E-03 0.476103 0.338E-02 0.011225 0.588E-04 1310.2986 81 -247.565703 0.425E-03 0.475730 0.336E-02 0.011217 0.586E-04 1312.6191 82 -247.565684 0.420E-03 0.475702 0.332E-02 0.011212 0.580E-04 1319.5674 83 -247.565674 0.415E-03 0.475603 0.328E-02 0.011211 0.573E-04 1321.8590 84 -247.565580 0.421E-03 0.474871 0.333E-02 0.011199 0.581E-04 1327.4586 85 -247.565537 0.418E-03 0.474655 0.328E-02 0.011190 0.580E-04 1331.2929 86 -247.565545 0.413E-03 0.474784 0.325E-02 0.011191 0.573E-04 1340.3682 87 -247.565456 0.418E-03 0.474029 0.330E-02 0.011180 0.576E-04 1350.1911 90 -247.565319 0.415E-03 0.472990 0.329E-02 0.011161 0.570E-04 1351.8634 91 -247.565341 0.411E-03 0.473179 0.326E-02 0.011164 0.565E-04 1362.3445 92 -247.565346 0.406E-03 0.473200 0.322E-02 0.011165 0.559E-04 1365.3360 93 -247.565385 0.404E-03 0.473405 0.319E-02 0.011172 0.557E-04 1370.7957 94 -247.565414 0.400E-03 0.473620 0.316E-02 0.011176 0.553E-04 1373.1138 95 -247.565429 0.396E-03 0.473738 0.313E-02 0.011177 0.547E-04 1375.4321 96 -247.565466 0.394E-03 0.474054 0.311E-02 0.011182 0.543E-04 1380.6420 97 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0.235E-02 0.011163 0.404E-04 1575.5708 149 -247.565256 0.297E-03 0.472136 0.236E-02 0.011158 0.405E-04 1579.4108 150 -247.565232 0.296E-03 0.471936 0.236E-02 0.011154 0.403E-04 1581.9823 151 -247.565236 0.291E-03 0.471975 0.231E-02 0.011155 0.397E-04 1585.6375 152 -247.565214 0.290E-03 0.471831 0.230E-02 0.011151 0.396E-04 1591.7696 153 -247.565213 0.288E-03 0.471866 0.228E-02 0.011150 0.393E-04 1596.6548 154 -247.565219 0.286E-03 0.471936 0.227E-02 0.011151 0.391E-04 1604.2800 155 -247.565227 0.284E-03 0.472064 0.226E-02 0.011151 0.388E-04 1609.3946 156 -247.565266 0.285E-03 0.472367 0.227E-02 0.011156 0.389E-04 1613.4797 157 -247.565283 0.284E-03 0.472496 0.225E-02 0.011158 0.387E-04 1616.5366 158 -247.565261 0.283E-03 0.472346 0.225E-02 0.011155 0.386E-04 1621.0213 159 -247.565222 0.283E-03 0.472062 0.225E-02 0.011149 0.387E-04 1624.5359 160 -247.565218 0.282E-03 0.471981 0.224E-02 0.011150 0.386E-04 1628.3859 162 -247.565227 0.279E-03 0.472108 0.221E-02 0.011150 0.382E-04 1630.3251 163 -247.565233 0.277E-03 0.472169 0.220E-02 0.011150 0.379E-04 1637.7269 165 -247.565235 0.274E-03 0.472268 0.218E-02 0.011149 0.375E-04 1643.0068 167 -247.565205 0.274E-03 0.472063 0.218E-02 0.011145 0.373E-04 1646.9310 168 -247.565254 0.276E-03 0.472450 0.220E-02 0.011151 0.376E-04 1649.4329 169 -247.565268 0.275E-03 0.472551 0.219E-02 0.011153 0.375E-04 1655.0635 170 -247.565250 0.274E-03 0.472395 0.218E-02 0.011151 0.373E-04 1662.9209 171 -247.565267 0.273E-03 0.472522 0.217E-02 0.011154 0.371E-04 1666.8291 172 -247.565235 0.273E-03 0.472270 0.217E-02 0.011149 0.372E-04 1672.1713 173 -247.565246 0.272E-03 0.472363 0.216E-02 0.011151 0.370E-04 1673.8227 174 -247.565229 0.271E-03 0.472211 0.216E-02 0.011148 0.368E-04 1678.1832 175 -247.565225 0.268E-03 0.472100 0.213E-02 0.011150 0.364E-04 1685.0648 176 -247.565264 0.269E-03 0.472409 0.214E-02 0.011155 0.365E-04 1687.8606 177 -247.565240 0.269E-03 0.472222 0.214E-02 0.011152 0.365E-04 1691.7748 180 -247.565263 0.265E-03 0.472322 0.211E-02 0.011156 0.360E-04 1693.4878 181 -247.565254 0.265E-03 0.472280 0.211E-02 0.011154 0.359E-04 1698.9572 182 -247.565233 0.264E-03 0.472154 0.210E-02 0.011151 0.358E-04 1705.4534 185 -247.565202 0.262E-03 0.471960 0.208E-02 0.011146 0.356E-04 1707.2702 186 -247.565180 0.261E-03 0.471791 0.208E-02 0.011143 0.355E-04 1710.1642 188 -247.565184 0.260E-03 0.471798 0.207E-02 0.011144 0.353E-04 1714.6552 189 -247.565159 0.260E-03 0.471581 0.207E-02 0.011141 0.352E-04 1718.6595 190 -247.565141 0.259E-03 0.471459 0.206E-02 0.011138 0.352E-04 1723.8166 191 -247.565113 0.259E-03 0.471321 0.206E-02 0.011133 0.352E-04 1727.1820 192 -247.565093 0.259E-03 0.471183 0.206E-02 0.011130 0.351E-04 1729.7239 193 -247.565114 0.258E-03 0.471320 0.205E-02 0.011133 0.350E-04 1733.6868 194 -247.565153 0.260E-03 0.471638 0.207E-02 0.011138 0.352E-04 1738.3748 195 -247.565160 0.259E-03 0.471735 0.206E-02 0.011138 0.350E-04 1741.7311 197 -247.565118 0.258E-03 0.471403 0.205E-02 0.011133 0.349E-04 1746.9929 198 -247.565138 0.257E-03 0.471550 0.205E-02 0.011136 0.349E-04 1750.8407 199 -247.565151 0.256E-03 0.471617 0.204E-02 0.011138 0.348E-04 1752.4115 201 -247.565203 0.256E-03 0.472034 0.204E-02 0.011145 0.347E-04 1755.8037 202 -247.565194 0.254E-03 0.471973 0.202E-02 0.011143 0.344E-04 1758.3411 203 -247.565191 0.252E-03 0.472008 0.201E-02 0.011142 0.343E-04 1761.8163 205 -247.565217 0.251E-03 0.472215 0.199E-02 0.011145 0.340E-04 1763.8695 206 -247.565232 0.250E-03 0.472312 0.199E-02 0.011148 0.339E-04 1766.9602 207 -247.565241 0.249E-03 0.472396 0.198E-02 0.011149 0.338E-04 1771.7814 208 -247.565253 0.248E-03 0.472432 0.197E-02 0.011151 0.337E-04 1772.9532 209 -247.565224 0.248E-03 0.472183 0.198E-02 0.011148 0.337E-04 1774.2653 210 -247.565227 0.247E-03 0.472226 0.197E-02 0.011148 0.336E-04 1776.9065 212 -247.565223 0.245E-03 0.472197 0.195E-02 0.011147 0.333E-04 1780.1899 214 -247.565168 0.246E-03 0.471740 0.196E-02 0.011141 0.333E-04 1783.7164 215 -247.565149 0.245E-03 0.471561 0.194E-02 0.011139 0.332E-04 1787.6237 216 -247.565145 0.244E-03 0.471524 0.194E-02 0.011138 0.331E-04 1791.1583 217 -247.565157 0.243E-03 0.471614 0.193E-02 0.011140 0.330E-04 1793.5338 218 -247.565171 0.242E-03 0.471705 0.192E-02 0.011142 0.329E-04 1798.8360 220 -247.565187 0.241E-03 0.471798 0.192E-02 0.011145 0.327E-04 1801.9131 221 -247.565180 0.240E-03 0.471720 0.191E-02 0.011144 0.326E-04 1805.0641 223 -247.565185 0.238E-03 0.471756 0.190E-02 0.011145 0.323E-04 1807.0520 224 -247.565178 0.237E-03 0.471681 0.189E-02 0.011144 0.322E-04 1812.1380 226 -247.565175 0.235E-03 0.471682 0.187E-02 0.011143 0.319E-04 1816.2093 227 -247.565182 0.234E-03 0.471742 0.187E-02 0.011144 0.318E-04 1818.8833 228 -247.565186 0.232E-03 0.471754 0.184E-02 0.011145 0.316E-04 1824.1391 229 -247.565179 0.231E-03 0.471732 0.183E-02 0.011144 0.315E-04 1827.8402 230 -247.565180 0.230E-03 0.471750 0.183E-02 0.011144 0.313E-04 1830.4146 231 -247.565170 0.229E-03 0.471652 0.182E-02 0.011143 0.312E-04 1834.4429 232 -247.565173 0.228E-03 0.471666 0.181E-02 0.011143 0.311E-04 1838.3678 234 -247.565201 0.228E-03 0.471902 0.181E-02 0.011147 0.310E-04 1842.8305 235 -247.565189 0.227E-03 0.471818 0.181E-02 0.011145 0.309E-04 1844.8586 237 -247.565200 0.227E-03 0.471907 0.180E-02 0.011146 0.309E-04 1847.4360 239 -247.565198 0.225E-03 0.471906 0.178E-02 0.011145 0.307E-04 1849.9092 241 -247.565194 0.221E-03 0.471964 0.176E-02 0.011143 0.302E-04 1852.2154 242 -247.565193 0.220E-03 0.471973 0.175E-02 0.011142 0.300E-04 1854.5908 244 -247.565192 0.219E-03 0.471930 0.174E-02 0.011143 0.298E-04 1859.9028 245 -247.565186 0.218E-03 0.471895 0.173E-02 0.011142 0.297E-04 1863.0244 247 -247.565155 0.217E-03 0.471651 0.172E-02 0.011138 0.297E-04 1866.0415 248 -247.565145 0.217E-03 0.471597 0.172E-02 0.011136 0.296E-04 1869.1355 250 -247.565125 0.215E-03 0.471453 0.171E-02 0.011133 0.294E-04 1871.6818 251 -247.565109 0.215E-03 0.471332 0.170E-02 0.011131 0.294E-04 1876.2362 252 -247.565115 0.214E-03 0.471349 0.170E-02 0.011132 0.293E-04 1877.9588 253 -247.565116 0.213E-03 0.471340 0.169E-02 0.011133 0.292E-04 1879.3610 254 -247.565106 0.213E-03 0.471270 0.169E-02 0.011131 0.291E-04 1882.0546 255 -247.565088 0.208E-03 0.471096 0.165E-02 0.011130 0.285E-04 1884.6851 256 -247.565090 0.207E-03 0.471130 0.164E-02 0.011130 0.284E-04 1886.0865 257 -247.565093 0.207E-03 0.471150 0.164E-02 0.011130 0.283E-04 1890.7032 258 -247.565082 0.206E-03 0.471052 0.163E-02 0.011129 0.282E-04 1895.3911 259 -247.565088 0.205E-03 0.471094 0.163E-02 0.011129 0.281E-04 1897.9739 260 -247.565104 0.205E-03 0.471256 0.163E-02 0.011131 0.280E-04 1903.0801 263 -247.565120 0.204E-03 0.471308 0.162E-02 0.011135 0.281E-04 1906.3079 264 -247.565133 0.204E-03 0.471458 0.162E-02 0.011136 0.280E-04 1910.5494 265 -247.565140 0.203E-03 0.471524 0.161E-02 0.011136 0.279E-04 1911.7006 266 -247.565160 0.204E-03 0.471668 0.161E-02 0.011139 0.280E-04 1915.4580 267 -247.565169 0.203E-03 0.471767 0.161E-02 0.011140 0.279E-04 1918.3944 268 -247.565177 0.202E-03 0.471794 0.160E-02 0.011142 0.278E-04 1921.1635 270 -247.565168 0.202E-03 0.471725 0.160E-02 0.011141 0.278E-04 1924.1900 271 -247.565165 0.201E-03 0.471698 0.159E-02 0.011140 0.277E-04 1927.4168 272 -247.565169 0.201E-03 0.471713 0.159E-02 0.011141 0.276E-04 1931.2651 275 -247.565161 0.199E-03 0.471625 0.157E-02 0.011140 0.274E-04 1935.2245 276 -247.565165 0.198E-03 0.471647 0.157E-02 0.011141 0.273E-04 1939.3132 277 -247.565192 0.199E-03 0.471873 0.158E-02 0.011144 0.274E-04 1940.8820 278 -247.565175 0.199E-03 0.471754 0.158E-02 0.011142 0.274E-04 1942.1225 279 -247.565175 0.198E-03 0.471735 0.157E-02 0.011142 0.273E-04 1944.6907 280 -247.565186 0.198E-03 0.471856 0.157E-02 0.011143 0.272E-04 1946.2161 281 -247.565184 0.197E-03 0.471821 0.156E-02 0.011143 0.271E-04 1947.6823 282 -247.565193 0.197E-03 0.471943 0.156E-02 0.011144 0.270E-04 1948.9585 283 -247.565185 0.196E-03 0.471866 0.156E-02 0.011143 0.269E-04 1950.6741 284 -247.565185 0.196E-03 0.471881 0.155E-02 0.011142 0.269E-04 1954.4070 287 -247.565160 0.193E-03 0.471594 0.153E-02 0.011141 0.266E-04 1958.1181 288 -247.565157 0.193E-03 0.471575 0.153E-02 0.011140 0.265E-04 1960.2770 289 -247.565156 0.192E-03 0.471559 0.152E-02 0.011140 0.264E-04 1963.0516 290 -247.565160 0.192E-03 0.471577 0.152E-02 0.011141 0.264E-04 1965.6174 292 -247.565181 0.191E-03 0.471726 0.151E-02 0.011144 0.263E-04 1968.5036 293 -247.565203 0.191E-03 0.471929 0.152E-02 0.011146 0.263E-04 1973.4421 294 -247.565202 0.191E-03 0.471951 0.152E-02 0.011146 0.262E-04 1976.4495 296 -247.565200 0.190E-03 0.471981 0.151E-02 0.011145 0.262E-04 1979.4729 297 -247.565192 0.189E-03 0.471901 0.150E-02 0.011144 0.261E-04 1982.0596 298 -247.565185 0.189E-03 0.471837 0.150E-02 0.011143 0.260E-04 1984.3511 299 -247.565179 0.188E-03 0.471787 0.150E-02 0.011143 0.259E-04 1987.1386 300 -247.565183 0.188E-03 0.471799 0.149E-02 0.011143 0.259E-04 1988.2164 302 -247.565208 0.187E-03 0.471941 0.148E-02 0.011148 0.259E-04 1993.5086 305 -247.565235 0.187E-03 0.472110 0.148E-02 0.011152 0.258E-04 1995.3672 306 -247.565229 0.186E-03 0.472063 0.147E-02 0.011151 0.258E-04 1998.6258 307 -247.565225 0.186E-03 0.472036 0.147E-02 0.011150 0.257E-04 2002.6342 308 -247.565202 0.186E-03 0.471794 0.147E-02 0.011149 0.257E-04 2007.9074 310 -247.565202 0.185E-03 0.471802 0.146E-02 0.011149 0.256E-04 2009.2954 311 -247.565215 0.185E-03 0.471977 0.146E-02 0.011150 0.255E-04 2012.1713 312 -247.565202 0.185E-03 0.471882 0.146E-02 0.011148 0.255E-04 2014.8978 313 -247.565182 0.185E-03 0.471728 0.147E-02 0.011145 0.256E-04 2016.1834 314 -247.565182 0.185E-03 0.471716 0.146E-02 0.011145 0.255E-04 2018.8974 316 -247.565166 0.184E-03 0.471612 0.145E-02 0.011143 0.254E-04 2022.7728 317 -247.565165 0.183E-03 0.471601 0.145E-02 0.011143 0.253E-04 2025.6875 318 -247.565171 0.183E-03 0.471623 0.145E-02 0.011144 0.253E-04 2026.7894 320 -247.565198 0.183E-03 0.471826 0.144E-02 0.011147 0.253E-04 2030.8300 322 -247.565221 0.183E-03 0.472037 0.145E-02 0.011150 0.253E-04 2035.4895 324 -247.565251 0.184E-03 0.472286 0.146E-02 0.011153 0.253E-04 2036.7908 325 -247.565253 0.183E-03 0.472309 0.145E-02 0.011154 0.252E-04 2040.1660 327 -247.565222 0.183E-03 0.472092 0.145E-02 0.011149 0.253E-04 2041.5019 328 -247.565220 0.183E-03 0.472080 0.145E-02 0.011149 0.252E-04 2044.5015 329 -247.565217 0.182E-03 0.472046 0.144E-02 0.011148 0.251E-04 2049.0846 331 -247.565188 0.180E-03 0.471819 0.142E-02 0.011144 0.248E-04 2052.8452 332 -247.565190 0.179E-03 0.471859 0.142E-02 0.011144 0.247E-04 2054.3328 335 -247.565199 0.179E-03 0.471968 0.142E-02 0.011144 0.247E-04 2057.2649 336 -247.565190 0.179E-03 0.471886 0.142E-02 0.011143 0.246E-04 2058.3816 338 -247.565177 0.178E-03 0.471790 0.141E-02 0.011141 0.245E-04 2060.1225 340 -247.565192 0.178E-03 0.471929 0.141E-02 0.011143 0.245E-04 2062.1818 342 -247.565189 0.177E-03 0.471902 0.141E-02 0.011143 0.244E-04 2067.1395 343 -247.565199 0.177E-03 0.471992 0.140E-02 0.011144 0.244E-04 2068.9102 344 -247.565197 0.176E-03 0.471980 0.140E-02 0.011143 0.243E-04 2069.9427 346 -247.565200 0.175E-03 0.472011 0.139E-02 0.011144 0.242E-04 2074.5959 347 -247.565197 0.175E-03 0.471984 0.139E-02 0.011143 0.241E-04 2076.6492 348 -247.565196 0.174E-03 0.471972 0.138E-02 0.011143 0.240E-04 2077.8459 349 -247.565203 0.174E-03 0.472005 0.138E-02 0.011144 0.240E-04 2079.5926 350 -247.565205 0.174E-03 0.472044 0.138E-02 0.011144 0.239E-04 2083.0789 351 -247.565220 0.174E-03 0.472162 0.138E-02 0.011146 0.239E-04 2084.2132 352 -247.565217 0.173E-03 0.472131 0.138E-02 0.011146 0.239E-04 2086.8510 353 -247.565202 0.173E-03 0.471985 0.137E-02 0.011144 0.238E-04 2088.5700 356 -247.565212 0.172E-03 0.472077 0.137E-02 0.011146 0.237E-04 2089.8956 357 -247.565214 0.172E-03 0.472089 0.136E-02 0.011146 0.236E-04 2093.0010 359 -247.565208 0.171E-03 0.472008 0.136E-02 0.011146 0.235E-04 2096.2045 360 -247.565221 0.171E-03 0.472115 0.136E-02 0.011148 0.235E-04 2100.5480 361 -247.565222 0.170E-03 0.472121 0.135E-02 0.011148 0.234E-04 2102.3368 362 -247.565223 0.170E-03 0.472108 0.135E-02 0.011148 0.234E-04 2104.1596 363 -247.565209 0.170E-03 0.472012 0.135E-02 0.011146 0.234E-04 2105.7585 364 -247.565196 0.170E-03 0.471899 0.135E-02 0.011145 0.234E-04 2108.9994 367 -247.565184 0.169E-03 0.471803 0.134E-02 0.011143 0.232E-04 2110.9499 368 -247.565174 0.169E-03 0.471735 0.134E-02 0.011141 0.232E-04 2112.4377 369 -247.565178 0.168E-03 0.471771 0.134E-02 0.011142 0.231E-04 2115.0136 371 -247.565177 0.168E-03 0.471734 0.133E-02 0.011142 0.231E-04 2118.5093 372 -247.565177 0.167E-03 0.471731 0.133E-02 0.011143 0.230E-04 2121.6693 374 -247.565163 0.167E-03 0.471618 0.132E-02 0.011141 0.229E-04 2125.0820 375 -247.565154 0.167E-03 0.471567 0.132E-02 0.011139 0.229E-04 2126.4154 377 -247.565161 0.166E-03 0.471596 0.131E-02 0.011140 0.228E-04 2128.0901 378 -247.565155 0.165E-03 0.471538 0.131E-02 0.011140 0.228E-04 2132.1570 379 -247.565153 0.165E-03 0.471500 0.131E-02 0.011140 0.227E-04 2133.4124 380 -247.565099 0.165E-03 0.471060 0.131E-02 0.011133 0.227E-04 2136.2677 382 -247.565098 0.164E-03 0.471046 0.130E-02 0.011133 0.226E-04 2138.7682 383 -247.565095 0.164E-03 0.470996 0.130E-02 0.011133 0.226E-04 2139.9056 384 -247.565104 0.163E-03 0.471050 0.129E-02 0.011135 0.225E-04 2142.5286 385 -247.565098 0.163E-03 0.471009 0.129E-02 0.011134 0.225E-04 2144.2206 386 -247.565110 0.163E-03 0.471091 0.129E-02 0.011136 0.225E-04 2146.6258 387 -247.565115 0.163E-03 0.471105 0.129E-02 0.011137 0.225E-04 2148.9762 388 -247.565118 0.162E-03 0.471112 0.128E-02 0.011138 0.224E-04 2152.1165 389 -247.565118 0.162E-03 0.471106 0.128E-02 0.011138 0.224E-04 2153.9673 392 -247.565132 0.161E-03 0.471228 0.128E-02 0.011139 0.222E-04 2157.6499 393 -247.565138 0.161E-03 0.471291 0.127E-02 0.011140 0.222E-04 2160.4474 394 -247.565144 0.161E-03 0.471337 0.127E-02 0.011141 0.222E-04 2162.9996 395 -247.565136 0.160E-03 0.471274 0.127E-02 0.011140 0.221E-04 2165.5845 398 -247.565129 0.160E-03 0.471192 0.127E-02 0.011139 0.221E-04 2169.0564 399 -247.565138 0.160E-03 0.471246 0.126E-02 0.011141 0.220E-04 2170.8329 402 -247.565149 0.159E-03 0.471343 0.126E-02 0.011142 0.219E-04 2173.9599 403 -247.565144 0.158E-03 0.471322 0.125E-02 0.011141 0.219E-04 2176.7018 405 -247.565177 0.157E-03 0.471560 0.125E-02 0.011146 0.217E-04 2185.1750 411 -247.565218 0.158E-03 0.471847 0.124E-02 0.011152 0.218E-04 2187.9213 413 -247.565208 0.157E-03 0.471759 0.124E-02 0.011151 0.217E-04 2189.8182 414 -247.565214 0.157E-03 0.471805 0.124E-02 0.011151 0.217E-04 2191.4147 416 -247.565208 0.156E-03 0.471735 0.123E-02 0.011151 0.216E-04 2194.1806 418 -247.565218 0.156E-03 0.471803 0.123E-02 0.011152 0.216E-04 2198.4867 421 -247.565220 0.155E-03 0.471809 0.122E-02 0.011153 0.214E-04 2201.0185 422 -247.565223 0.154E-03 0.471856 0.122E-02 0.011153 0.214E-04 2203.9911 423 -247.565223 0.154E-03 0.471844 0.122E-02 0.011153 0.213E-04 2205.7893 424 -247.565210 0.154E-03 0.471743 0.122E-02 0.011151 0.213E-04 2207.4360 425 -247.565201 0.154E-03 0.471673 0.122E-02 0.011150 0.213E-04 2208.9818 427 -247.565193 0.153E-03 0.471602 0.121E-02 0.011149 0.212E-04 2211.0780 430 -247.565221 0.153E-03 0.471884 0.122E-02 0.011152 0.211E-04 2214.8694 432 -247.565215 0.153E-03 0.471856 0.121E-02 0.011151 0.211E-04 2217.6587 433 -247.565207 0.153E-03 0.471790 0.121E-02 0.011150 0.210E-04 2220.1528 436 -247.565228 0.149E-03 0.471959 0.119E-02 0.011153 0.204E-04 2221.3430 437 -247.565227 0.149E-03 0.471944 0.118E-02 0.011152 0.204E-04 2222.4264 439 -247.565236 0.148E-03 0.472022 0.118E-02 0.011153 0.203E-04 2227.1482 440 -247.565235 0.148E-03 0.471993 0.118E-02 0.011154 0.203E-04 2228.5034 442 -247.565237 0.148E-03 0.472029 0.118E-02 0.011154 0.203E-04 2232.0197 446 -247.565231 0.148E-03 0.472002 0.118E-02 0.011153 0.203E-04 2234.9780 448 -247.565255 0.148E-03 0.472188 0.118E-02 0.011156 0.204E-04 2237.8631 450 -247.565253 0.148E-03 0.472162 0.118E-02 0.011156 0.203E-04 2239.3142 451 -247.565260 0.148E-03 0.472227 0.118E-02 0.011156 0.202E-04 2240.5376 452 -247.565257 0.147E-03 0.472185 0.117E-02 0.011156 0.202E-04 2241.9507 453 -247.565257 0.147E-03 0.472188 0.117E-02 0.011156 0.202E-04 2245.3515 455 -247.565258 0.147E-03 0.472157 0.117E-02 0.011157 0.201E-04 2248.3951 457 -247.565269 0.147E-03 0.472253 0.117E-02 0.011158 0.201E-04 2249.6547 459 -247.565276 0.146E-03 0.472315 0.116E-02 0.011159 0.201E-04 2251.0354 460 -247.565274 0.146E-03 0.472312 0.116E-02 0.011159 0.200E-04 2252.2834 461 -247.565272 0.146E-03 0.472294 0.116E-02 0.011158 0.200E-04 2254.7881 462 -247.565291 0.147E-03 0.472440 0.117E-02 0.011161 0.201E-04 2256.6259 467 -247.565281 0.145E-03 0.472315 0.115E-02 0.011160 0.199E-04 2257.6410 468 -247.565284 0.145E-03 0.472329 0.115E-02 0.011161 0.199E-04 2259.0375 471 -247.565311 0.145E-03 0.472571 0.115E-02 0.011164 0.198E-04 2260.7805 473 -247.565322 0.144E-03 0.472653 0.115E-02 0.011165 0.198E-04 2264.2396 474 -247.565326 0.144E-03 0.472682 0.115E-02 0.011166 0.198E-04 2266.6352 476 -247.565336 0.145E-03 0.472765 0.115E-02 0.011167 0.199E-04 2268.8415 477 -247.565333 0.145E-03 0.472744 0.115E-02 0.011167 0.199E-04 2271.9312 481 -247.565346 0.144E-03 0.472830 0.115E-02 0.011169 0.198E-04 2275.4558 482 -247.565341 0.144E-03 0.472794 0.114E-02 0.011168 0.198E-04 2277.8914 484 -247.565355 0.144E-03 0.472926 0.114E-02 0.011170 0.197E-04 2281.1925 487 -247.565400 0.146E-03 0.473267 0.116E-02 0.011176 0.199E-04 2283.9914 489 -247.565394 0.146E-03 0.473237 0.115E-02 0.011174 0.199E-04 2287.3652 490 -247.565392 0.145E-03 0.473233 0.115E-02 0.011174 0.199E-04 2293.0797 494 -247.565417 0.146E-03 0.473417 0.116E-02 0.011178 0.200E-04 2294.8528 495 -247.565419 0.146E-03 0.473436 0.115E-02 0.011178 0.200E-04 2296.8499 497 -247.565439 0.146E-03 0.473550 0.115E-02 0.011181 0.200E-04 2300.8078 502 -247.565458 0.145E-03 0.473678 0.115E-02 0.011184 0.199E-04 2302.8368 504 -247.565459 0.144E-03 0.473691 0.114E-02 0.011184 0.199E-04 2304.6493 507 -247.565473 0.144E-03 0.473787 0.114E-02 0.011186 0.198E-04 2307.7927 509 -247.565468 0.143E-03 0.473735 0.113E-02 0.011186 0.197E-04 2309.0380 511 -247.565461 0.143E-03 0.473706 0.114E-02 0.011184 0.197E-04 2310.9991 512 -247.565453 0.143E-03 0.473648 0.113E-02 0.011183 0.197E-04 2312.5506 515 -247.565463 0.143E-03 0.473722 0.113E-02 0.011184 0.196E-04 2314.4679 516 -247.565458 0.143E-03 0.473700 0.113E-02 0.011184 0.196E-04 2315.7454 518 -247.565455 0.142E-03 0.473682 0.112E-02 0.011183 0.195E-04 2317.1399 519 -247.565460 0.142E-03 0.473715 0.112E-02 0.011184 0.195E-04 2318.1833 521 -247.565462 0.141E-03 0.473706 0.112E-02 0.011185 0.195E-04 2321.9335 522 -247.565470 0.141E-03 0.473769 0.112E-02 0.011186 0.194E-04 2324.3212 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.118494669143924E-002 ------- .. >>>>> [ RES MEM : 5.882824 GB ] [ VIRT MEM : 15.457348 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9540.355774 s ] [ CPU TIME: 513685.353837 s ] <<<<< .. * Number of generators 1310718 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.882900 GB ] [ VIRT MEM : 15.457348 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9540.380930 s ] [ CPU TIME: 513685.378864 s ] <<<<< .. * Number of selectors 1310718 * pt2_n_tasks_max 132 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9176012907328273 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.49468607 # PT2 -0.07078054 0.00014057 # rPT2 -0.06999762 0.00013902 # # E+PT2 -247.56546661 0.00014057 # E+rPT2 -247.56468369 0.00013902 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 4.714008891884443E-003 E = -247.494686069763 Variance = 0.473748843941218 +/- 1.111066634059248E-003 PT norm = 0.105758908331352 +/- 9.133807104096391E-005 PT2 = -7.078053934733115E-002 +/- 1.405736296100093E-004 rPT2 = -6.999761970243180E-002 +/- 1.390187127191333E-004 E+PT2 = -247.565466609111 +/- 1.405736296100093E-004 E+rPT2 = -247.564683689466 +/- 1.390187127191333E-004 ----- Energy components ================= State 1 --------- Vnn = 206.521977569841 Ven = -988.921741989275 Vee = 287.577495008167 Vecp = 0.000000000000000E+000 T = 247.327583341503 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0796 -247.59460477 -0.0900 -247.59493943 -0.1021 -247.59381417 -0.1162 -247.59275136 -0.1328 -247.59262232 -0.1538 -247.59222763 -0.1819 -247.59093296 =========== =================== * Number of unique alpha determinants 225337 * Number of unique beta determinants 225333 .. >>>>> [ RES MEM : 5.581142 GB ] [ VIRT MEM : 15.181141 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10452.390500 s ] [ CPU TIME: 514997.906846 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) 4.854797609150410 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -247.4946860698 0.004714 0.217E-02 1 -247.5069764168 0.004351 0.186E-03 2 -247.5072138292 0.004365 0.135E-04 3 -247.5072491753 0.004395 0.212E-05 4 -247.5072562933 0.004403 0.477E-06 5 -247.5072580121 0.004400 0.980E-07 6 -247.5072583736 0.004401 0.191E-07 7 -247.5072584437 0.004403 0.351E-08 8 -247.5072584562 0.004403 0.610E-09 9 -247.5072584583 0.004403 0.107E-09 10 -247.5072584587 0.004404 0.186E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 8.355759 GB ] [ VIRT MEM : 18.409393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20463.626100 s ] [ CPU TIME: 527054.223560 s ] <<<<< .. .. >>>>> [ RES MEM : 5.699535 GB ] [ VIRT MEM : 15.282917 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20463.879729 s ] [ CPU TIME: 527073.587152 s ] <<<<< .. * Energy of state 1 -247.5072584586555 * S^2 of state 1 0.4403540102933251E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 5.682087 GB ] [ VIRT MEM : 15.280678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20480.984051 s ] [ CPU TIME: 527264.843849 s ] <<<<< .. * Number of generators 2621434 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.242123 GB ] [ VIRT MEM : 14.849682 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20482.511078 s ] [ CPU TIME: 527375.712970 s ] <<<<< .. * Number of selectors 2621434 * pt2_n_tasks_max 263 * PT2 Energy denominator -247.5072584586555 .. >>>>> [ RES MEM : 5.630920 GB ] [ VIRT MEM : 15.239422 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20483.519029 s ] [ CPU TIME: 527470.836075 s ] <<<<< .. * Number of generators 2621434 * Number of comb teeth 100 .. >>>>> [ RES MEM : 5.630920 GB ] [ VIRT MEM : 15.239422 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20483.558021 s ] [ CPU TIME: 527470.874935 s ] <<<<< .. * Number of selectors 2621434 * pt2_n_tasks_max 263 * Number of tasks 2840602 * Number of fragmented tasks 9276 * Number of threads for PT2 128 * Memory (Gb) 50.31461478464306 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -247.570825 0.334E-02 0.433832 0.279E-01 0.009830 0.467E-03 1873.1877 4 -247.569672 0.257E-02 0.427902 0.199E-01 0.009625 0.382E-03 2246.6273 5 -247.569671 0.194E-02 0.427199 0.150E-01 0.009634 0.291E-03 2557.9507 6 -247.568970 0.172E-02 0.421712 0.133E-01 0.009542 0.253E-03 2868.0317 7 -247.569478 0.154E-02 0.426347 0.121E-01 0.009593 0.220E-03 3035.5325 8 -247.569061 0.139E-02 0.423926 0.107E-01 0.009516 0.204E-03 3317.9912 9 -247.568910 0.123E-02 0.421945 0.967E-02 0.009511 0.179E-03 3564.0083 10 -247.569072 0.112E-02 0.423508 0.875E-02 0.009528 0.163E-03 3613.1555 11 -247.569262 0.103E-02 0.424956 0.805E-02 0.009552 0.148E-03 3661.7583 12 -247.569029 0.962E-03 0.423195 0.755E-02 0.009520 0.138E-03 3802.3546 13 -247.569294 0.927E-03 0.424894 0.718E-02 0.009557 0.133E-03 3863.6645 14 -247.569251 0.856E-03 0.425400 0.662E-02 0.009535 0.125E-03 3983.2702 15 -247.569647 0.896E-03 0.428360 0.688E-02 0.009592 0.130E-03 4072.2407 16 -247.569738 0.840E-03 0.428565 0.642E-02 0.009614 0.124E-03 4095.8403 17 -247.569780 0.791E-03 0.429479 0.608E-02 0.009609 0.116E-03 4138.8519 18 -247.569968 0.762E-03 0.430277 0.578E-02 0.009647 0.115E-03 4236.5055 19 -247.569765 0.749E-03 0.429418 0.553E-02 0.009605 0.117E-03 4372.3441 20 -247.569830 0.711E-03 0.429929 0.524E-02 0.009612 0.111E-03 4519.8148 21 -247.569569 0.725E-03 0.428209 0.528E-02 0.009571 0.113E-03 4548.3478 22 -247.569674 0.702E-03 0.428813 0.511E-02 0.009591 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12417.3756 603 -247.569061 0.142E-03 0.425115 0.114E-02 0.009483 0.191E-04 12424.9932 606 -247.569058 0.142E-03 0.425091 0.114E-02 0.009482 0.191E-04 12435.9735 607 -247.569071 0.142E-03 0.425176 0.114E-02 0.009484 0.192E-04 12440.8934 608 -247.569076 0.142E-03 0.425206 0.114E-02 0.009485 0.192E-04 12454.5971 610 -247.569059 0.142E-03 0.425081 0.114E-02 0.009483 0.192E-04 12458.0944 611 -247.569061 0.142E-03 0.425088 0.114E-02 0.009483 0.191E-04 12470.5432 612 -247.569055 0.142E-03 0.425035 0.114E-02 0.009483 0.191E-04 12480.4083 613 -247.569049 0.142E-03 0.424982 0.114E-02 0.009482 0.192E-04 12486.6374 616 -247.569032 0.142E-03 0.424843 0.114E-02 0.009480 0.191E-04 12503.7437 618 -247.569033 0.141E-03 0.424859 0.113E-02 0.009480 0.191E-04 12509.5223 619 -247.569033 0.141E-03 0.424862 0.113E-02 0.009480 0.191E-04 12519.4414 622 -247.569023 0.141E-03 0.424775 0.113E-02 0.009479 0.190E-04 12522.9957 623 -247.569027 0.141E-03 0.424801 0.113E-02 0.009479 0.190E-04 12526.3248 624 -247.569023 0.140E-03 0.424768 0.113E-02 0.009479 0.190E-04 12535.3275 625 -247.569019 0.140E-03 0.424716 0.113E-02 0.009478 0.190E-04 12548.4643 626 -247.569017 0.140E-03 0.424691 0.112E-02 0.009478 0.189E-04 12552.7724 627 -247.569013 0.140E-03 0.424663 0.112E-02 0.009478 0.189E-04 12563.5247 629 -247.569006 0.140E-03 0.424611 0.112E-02 0.009477 0.189E-04 12566.5011 630 -247.569008 0.139E-03 0.424619 0.112E-02 0.009477 0.188E-04 12573.5258 631 -247.569012 0.139E-03 0.424656 0.112E-02 0.009477 0.188E-04 12581.1293 633 -247.569011 0.139E-03 0.424660 0.112E-02 0.009477 0.188E-04 12590.9015 634 -247.569015 0.139E-03 0.424693 0.111E-02 0.009478 0.187E-04 12596.8573 637 -247.569016 0.138E-03 0.424696 0.111E-02 0.009478 0.187E-04 12601.3658 638 -247.569018 0.138E-03 0.424698 0.111E-02 0.009478 0.187E-04 12612.4238 639 -247.569018 0.138E-03 0.424711 0.111E-02 0.009478 0.186E-04 12627.9800 640 -247.569016 0.138E-03 0.424692 0.111E-02 0.009478 0.186E-04 12632.3177 641 -247.569019 0.138E-03 0.424705 0.110E-02 0.009479 0.186E-04 12635.2285 642 -247.569021 0.137E-03 0.424711 0.110E-02 0.009479 0.186E-04 12643.7447 645 -247.569028 0.137E-03 0.424764 0.110E-02 0.009480 0.186E-04 12661.2746 648 -247.569023 0.137E-03 0.424743 0.110E-02 0.009479 0.185E-04 12664.2322 649 -247.569027 0.137E-03 0.424774 0.110E-02 0.009480 0.185E-04 12665.4804 650 -247.569027 0.136E-03 0.424764 0.109E-02 0.009480 0.185E-04 12668.1408 651 -247.569018 0.136E-03 0.424686 0.110E-02 0.009479 0.185E-04 12677.4467 653 -247.569001 0.137E-03 0.424568 0.110E-02 0.009476 0.185E-04 12682.3517 655 -247.568992 0.137E-03 0.424483 0.109E-02 0.009475 0.185E-04 12685.0815 656 -247.568988 0.136E-03 0.424452 0.109E-02 0.009475 0.185E-04 12692.9449 657 -247.568995 0.136E-03 0.424514 0.109E-02 0.009476 0.185E-04 12699.3165 658 -247.568993 0.136E-03 0.424492 0.109E-02 0.009476 0.184E-04 12715.2473 661 -247.568984 0.136E-03 0.424406 0.109E-02 0.009475 0.184E-04 12721.4966 662 -247.568991 0.136E-03 0.424451 0.109E-02 0.009476 0.184E-04 12729.0860 664 -247.568988 0.135E-03 0.424422 0.109E-02 0.009475 0.183E-04 12734.5883 665 -247.568987 0.135E-03 0.424412 0.108E-02 0.009475 0.183E-04 12736.7795 666 -247.568991 0.135E-03 0.424448 0.108E-02 0.009476 0.183E-04 12744.1204 668 -247.568982 0.135E-03 0.424389 0.108E-02 0.009474 0.183E-04 12746.2569 669 -247.568987 0.135E-03 0.424451 0.108E-02 0.009475 0.182E-04 12761.2246 672 -247.568999 0.133E-03 0.424515 0.107E-02 0.009477 0.179E-04 12767.2087 673 -247.568991 0.133E-03 0.424459 0.107E-02 0.009475 0.180E-04 12768.4660 674 -247.569004 0.133E-03 0.424555 0.107E-02 0.009477 0.180E-04 12776.0755 676 -247.569015 0.133E-03 0.424643 0.107E-02 0.009479 0.180E-04 12777.6643 677 -247.569011 0.133E-03 0.424601 0.107E-02 0.009478 0.180E-04 12783.3920 678 -247.569014 0.133E-03 0.424619 0.107E-02 0.009479 0.180E-04 12792.3469 679 -247.569017 0.133E-03 0.424636 0.107E-02 0.009479 0.179E-04 12799.6128 681 -247.569016 0.132E-03 0.424635 0.106E-02 0.009479 0.179E-04 12802.4967 682 -247.569009 0.132E-03 0.424580 0.106E-02 0.009478 0.179E-04 12813.1858 683 -247.569008 0.132E-03 0.424570 0.106E-02 0.009478 0.179E-04 12822.1599 684 -247.569006 0.132E-03 0.424551 0.106E-02 0.009478 0.178E-04 12828.4750 685 -247.569006 0.132E-03 0.424552 0.106E-02 0.009478 0.178E-04 12836.8848 686 -247.569011 0.132E-03 0.424600 0.106E-02 0.009478 0.178E-04 12840.3609 687 -247.569011 0.132E-03 0.424605 0.106E-02 0.009478 0.178E-04 12845.3155 689 -247.569001 0.131E-03 0.424532 0.106E-02 0.009477 0.177E-04 12852.6161 691 -247.569000 0.131E-03 0.424516 0.105E-02 0.009477 0.177E-04 12854.1719 693 -247.569003 0.131E-03 0.424543 0.105E-02 0.009477 0.177E-04 12860.6727 694 -247.569001 0.131E-03 0.424525 0.105E-02 0.009477 0.176E-04 12867.5723 695 -247.569005 0.130E-03 0.424563 0.105E-02 0.009477 0.176E-04 12871.4319 696 -247.569005 0.130E-03 0.424581 0.105E-02 0.009477 0.176E-04 12875.0586 698 -247.569009 0.130E-03 0.424601 0.104E-02 0.009478 0.176E-04 12883.4389 700 -247.569010 0.130E-03 0.424611 0.105E-02 0.009478 0.176E-04 12888.4693 701 -247.569006 0.130E-03 0.424576 0.105E-02 0.009477 0.176E-04 12899.9601 705 -247.569016 0.130E-03 0.424625 0.104E-02 0.009479 0.175E-04 12902.9752 706 -247.569020 0.129E-03 0.424660 0.104E-02 0.009479 0.175E-04 12906.7498 707 -247.569028 0.130E-03 0.424720 0.104E-02 0.009481 0.175E-04 12915.5726 709 -247.569034 0.129E-03 0.424752 0.104E-02 0.009481 0.175E-04 12920.6488 710 -247.569034 0.129E-03 0.424757 0.104E-02 0.009481 0.175E-04 12931.8181 711 -247.569030 0.129E-03 0.424718 0.104E-02 0.009481 0.174E-04 12937.0273 712 -247.569028 0.129E-03 0.424693 0.104E-02 0.009481 0.174E-04 12939.5096 713 -247.569040 0.129E-03 0.424791 0.104E-02 0.009482 0.175E-04 12949.9852 714 -247.569037 0.129E-03 0.424771 0.104E-02 0.009482 0.174E-04 12955.3042 715 -247.569043 0.129E-03 0.424815 0.104E-02 0.009483 0.174E-04 12960.2313 717 -247.569033 0.129E-03 0.424734 0.104E-02 0.009481 0.174E-04 12965.4476 718 -247.569029 0.129E-03 0.424715 0.103E-02 0.009481 0.174E-04 12975.8846 719 -247.569030 0.129E-03 0.424729 0.103E-02 0.009481 0.174E-04 12982.0280 720 -247.569032 0.129E-03 0.424745 0.103E-02 0.009481 0.174E-04 12990.5849 723 -247.569028 0.128E-03 0.424698 0.103E-02 0.009481 0.173E-04 12995.2769 724 -247.569023 0.128E-03 0.424656 0.103E-02 0.009480 0.173E-04 12998.0435 725 -247.569026 0.128E-03 0.424693 0.103E-02 0.009480 0.173E-04 13005.3488 726 -247.569034 0.128E-03 0.424760 0.103E-02 0.009481 0.173E-04 13009.2686 728 -247.569039 0.128E-03 0.424817 0.103E-02 0.009482 0.173E-04 13012.9864 730 -247.569042 0.128E-03 0.424838 0.103E-02 0.009482 0.172E-04 13020.7100 734 -247.569059 0.127E-03 0.424908 0.102E-02 0.009486 0.171E-04 13029.8341 735 -247.569052 0.127E-03 0.424848 0.102E-02 0.009485 0.171E-04 13036.7874 736 -247.569053 0.127E-03 0.424846 0.102E-02 0.009485 0.171E-04 13040.6881 737 -247.569047 0.127E-03 0.424805 0.102E-02 0.009484 0.171E-04 13043.3729 739 -247.569044 0.126E-03 0.424786 0.102E-02 0.009484 0.170E-04 13053.9972 741 -247.569048 0.126E-03 0.424803 0.101E-02 0.009484 0.170E-04 13059.6990 742 -247.569050 0.126E-03 0.424815 0.101E-02 0.009485 0.169E-04 13063.6511 743 -247.569052 0.126E-03 0.424831 0.101E-02 0.009485 0.169E-04 13069.1288 744 -247.569045 0.126E-03 0.424776 0.101E-02 0.009484 0.169E-04 13074.4014 745 -247.569050 0.126E-03 0.424816 0.101E-02 0.009485 0.169E-04 13078.4801 746 -247.569052 0.125E-03 0.424831 0.101E-02 0.009485 0.169E-04 13087.8482 747 -247.569046 0.125E-03 0.424774 0.101E-02 0.009484 0.169E-04 13099.4542 748 -247.569051 0.125E-03 0.424818 0.101E-02 0.009485 0.169E-04 13104.5541 750 -247.569054 0.125E-03 0.424819 0.101E-02 0.009486 0.169E-04 13107.2821 751 -247.569058 0.125E-03 0.424853 0.101E-02 0.009486 0.169E-04 13117.7222 755 -247.569061 0.124E-03 0.424909 0.100E-02 0.009486 0.168E-04 13118.9638 756 -247.569069 0.125E-03 0.424965 0.100E-02 0.009487 0.168E-04 13123.6379 757 -247.569069 0.124E-03 0.424959 0.100E-02 0.009487 0.168E-04 13128.3027 758 -247.569070 0.124E-03 0.424966 0.999E-03 0.009487 0.167E-04 13133.1996 760 -247.569064 0.124E-03 0.424901 0.998E-03 0.009487 0.167E-04 13140.6761 761 -247.569063 0.124E-03 0.424895 0.997E-03 0.009487 0.167E-04 13151.0494 764 -247.569064 0.124E-03 0.424897 0.997E-03 0.009487 0.167E-04 13155.4952 766 -247.569061 0.124E-03 0.424874 0.995E-03 0.009487 0.167E-04 13160.0463 767 -247.569056 0.124E-03 0.424837 0.994E-03 0.009486 0.166E-04 13165.2499 768 -247.569058 0.123E-03 0.424843 0.993E-03 0.009486 0.166E-04 13169.8933 769 -247.569060 0.123E-03 0.424862 0.992E-03 0.009487 0.166E-04 13174.5791 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 9.486612607093513E-003 ------- .. >>>>> [ RES MEM : 6.530037 GB ] [ VIRT MEM : 16.228466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33669.821074 s ] [ CPU TIME: 2208341.607125 s ] <<<<< .. * Number of generators 2621434 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 6.565102 GB ] [ VIRT MEM : 16.264534 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33669.880336 s ] [ CPU TIME: 2208341.665599 s ] <<<<< .. * Number of selectors 2621434 * pt2_n_tasks_max 263 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9282537432056023 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.50725846 # PT2 -0.06180146 0.00012328 # rPT2 -0.06122068 0.00012212 # # E+PT2 -247.56905992 0.00012328 # E+rPT2 -247.56847914 0.00012212 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 4.403540102933251E-003 E = -247.507258458655 Variance = 0.424862060159383 +/- 9.915982642314559E-004 PT norm = 9.739924335996411E-002 +/- 8.525153171592121E-005 PT2 = -6.180145843552801E-002 +/- 1.232810476756143E-004 rPT2 = -6.122068154615737E-002 +/- 1.221225186505737E-004 E+PT2 = -247.569059917091 +/- 1.232810476756143E-004 E+rPT2 = -247.568479140202 +/- 1.221225186505737E-004 ----- Energy components ================= State 1 --------- Vnn = 206.521977569841 Ven = -988.931210893256 Vee = 287.551823905029 Vecp = 0.000000000000000E+000 T = 247.350150959730 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0700 -247.59495307 -0.0796 -247.59478410 -0.0900 -247.59491059 -0.1021 -247.59418432 -0.1162 -247.59332590 -0.1328 -247.59308119 -0.1538 -247.59266161 =========== =================== * Number of unique alpha determinants 381605 * Number of unique beta determinants 381566 .. >>>>> [ RES MEM : 7.215481 GB ] [ VIRT MEM : 16.917423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36463.573431 s ] [ CPU TIME: 2211811.362899 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5242880 * Number of threads for diagonalization 128 * Memory(Gb) 9.346913032233715 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -247.5072584586 0.004404 0.193E-02 1 -247.5185787585 0.003966 0.197E-03 2 -247.5188106594 0.003978 0.142E-04 3 -247.5188456943 0.003997 0.235E-05 4 -247.5188534706 0.003999 0.571E-06 5 -247.5188557329 0.003992 0.146E-06 6 -247.5188562908 0.003990 0.365E-07 7 -247.5188564326 0.003991 0.850E-08 8 -247.5188564638 0.003991 0.180E-08 9 -247.5188564703 0.003992 0.380E-09 10 -247.5188564716 0.003992 0.755E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 12.173843 GB ] [ VIRT MEM : 22.762356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67314.539045 s ] [ CPU TIME: 2246729.542913 s ] <<<<< .. .. >>>>> [ RES MEM : 6.705170 GB ] [ VIRT MEM : 16.354137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67315.157104 s ] [ CPU TIME: 2246743.716232 s ] <<<<< .. * Energy of state 1 -247.5188564715778 * S^2 of state 1 0.3992027848040650E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 6.715275 GB ] [ VIRT MEM : 16.374161 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67349.013450 s ] [ CPU TIME: 2247031.442385 s ] <<<<< .. * Number of generators 5242868 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 6.905121 GB ] [ VIRT MEM : 16.632397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67351.650043 s ] [ CPU TIME: 2247151.216964 s ] <<<<< .. * Number of selectors 5242868 * pt2_n_tasks_max 525 * PT2 Energy denominator -247.5188564715778 .. >>>>> [ RES MEM : 7.608387 GB ] [ VIRT MEM : 17.336510 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67354.099455 s ] [ CPU TIME: 2247363.909149 s ] <<<<< .. * Number of generators 5242868 * Number of comb teeth 100 .. >>>>> [ RES MEM : 7.608387 GB ] [ VIRT MEM : 17.336510 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67354.171032 s ] [ CPU TIME: 2247363.980600 s ] <<<<< .. * Number of selectors 5242868 * pt2_n_tasks_max 525 * Number of tasks 5615942 * Number of fragmented tasks 9933 * Number of threads for PT2 128 * Memory (Gb) 65.75576909020543 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -247.575330 0.193E-02 0.399459 0.212E-01 0.008415 0.156E-03 4882.0804 4 -247.575586 0.133E-02 0.401909 0.144E-01 0.008427 0.110E-03 5872.4007 5 -247.574920 0.123E-02 0.396552 0.123E-01 0.008342 0.123E-03 6653.8494 6 -247.574677 0.102E-02 0.393777 0.102E-01 0.008319 0.102E-03 7468.5249 7 -247.574009 0.110E-02 0.387721 0.106E-01 0.008250 0.113E-03 7997.9580 8 -247.573983 0.951E-03 0.386021 0.924E-02 0.008274 0.102E-03 8795.2850 9 -247.573674 0.892E-03 0.383988 0.835E-02 0.008224 0.103E-03 9530.1687 10 -247.573310 0.881E-03 0.380813 0.815E-02 0.008183 0.101E-03 9622.1195 11 -247.573475 0.813E-03 0.381952 0.742E-02 0.008210 0.951E-04 9753.6941 12 -247.573157 0.810E-03 0.380650 0.686E-02 0.008145 0.113E-03 10021.9876 13 -247.573307 0.756E-03 0.382305 0.647E-02 0.008157 0.105E-03 10159.2629 14 -247.573258 0.702E-03 0.382525 0.600E-02 0.008143 0.975E-04 10638.2838 15 -247.573386 0.673E-03 0.383319 0.571E-02 0.008162 0.927E-04 10919.2314 16 -247.573281 0.639E-03 0.382801 0.535E-02 0.008140 0.898E-04 10975.1920 17 -247.573636 0.697E-03 0.385889 0.589E-02 0.008180 0.936E-04 11082.8046 18 -247.573124 0.834E-03 0.381669 0.692E-02 0.008119 0.109E-03 11230.9947 19 -247.573211 0.793E-03 0.382059 0.656E-02 0.008136 0.104E-03 11594.3560 20 -247.573028 0.775E-03 0.380746 0.636E-02 0.008110 0.103E-03 11987.0440 21 -247.572778 0.775E-03 0.378411 0.646E-02 0.008085 0.100E-03 12047.5476 22 -247.572961 0.761E-03 0.379765 0.631E-02 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0.115E-03 0.379387 0.943E-03 0.008011 0.151E-04 35068.5900 1012 -247.572557 0.115E-03 0.379379 0.942E-03 0.008011 0.151E-04 35075.1707 1013 -247.572548 0.115E-03 0.379305 0.944E-03 0.008010 0.151E-04 35085.8966 1015 -247.572550 0.115E-03 0.379326 0.942E-03 0.008010 0.151E-04 35092.4458 1016 -247.572553 0.115E-03 0.379353 0.942E-03 0.008010 0.151E-04 35097.1219 1017 -247.572549 0.115E-03 0.379319 0.942E-03 0.008010 0.151E-04 35102.7240 1018 -247.572544 0.115E-03 0.379272 0.942E-03 0.008009 0.151E-04 35117.0166 1019 -247.572545 0.115E-03 0.379278 0.941E-03 0.008009 0.151E-04 35125.4742 1020 -247.572544 0.115E-03 0.379274 0.940E-03 0.008009 0.151E-04 35136.5338 1021 -247.572546 0.114E-03 0.379285 0.939E-03 0.008009 0.151E-04 35155.2052 1023 -247.572551 0.114E-03 0.379338 0.938E-03 0.008010 0.150E-04 35163.1649 1024 -247.572551 0.114E-03 0.379329 0.937E-03 0.008010 0.150E-04 35167.9599 1025 -247.572552 0.114E-03 0.379335 0.937E-03 0.008010 0.150E-04 35171.5537 1026 -247.572555 0.114E-03 0.379344 0.936E-03 0.008011 0.150E-04 35180.1136 1027 -247.572559 0.114E-03 0.379383 0.936E-03 0.008011 0.150E-04 35190.2568 1029 -247.572555 0.114E-03 0.379348 0.934E-03 0.008011 0.150E-04 35196.9304 1030 -247.572556 0.114E-03 0.379362 0.933E-03 0.008011 0.150E-04 35202.0517 1031 -247.572556 0.114E-03 0.379347 0.933E-03 0.008011 0.150E-04 35217.5856 1033 -247.572548 0.114E-03 0.379283 0.932E-03 0.008010 0.149E-04 35218.7191 1034 -247.572547 0.114E-03 0.379271 0.931E-03 0.008010 0.149E-04 35229.7890 1035 -247.572547 0.113E-03 0.379268 0.930E-03 0.008010 0.149E-04 35248.3681 1037 -247.572543 0.113E-03 0.379246 0.929E-03 0.008009 0.149E-04 35251.6546 1039 -247.572542 0.113E-03 0.379241 0.928E-03 0.008009 0.149E-04 35253.3438 1040 -247.572538 0.113E-03 0.379215 0.927E-03 0.008008 0.149E-04 35265.9791 1041 -247.572536 0.113E-03 0.379199 0.927E-03 0.008008 0.149E-04 35273.9295 1042 -247.572534 0.113E-03 0.379176 0.926E-03 0.008008 0.149E-04 35283.4659 1043 -247.572535 0.113E-03 0.379178 0.925E-03 0.008008 0.148E-04 35297.6436 1045 -247.572531 0.113E-03 0.379143 0.924E-03 0.008008 0.148E-04 35304.3985 1046 -247.572527 0.113E-03 0.379124 0.923E-03 0.008007 0.148E-04 35308.3835 1047 -247.572539 0.113E-03 0.379218 0.927E-03 0.008008 0.149E-04 35324.8590 1048 -247.572541 0.113E-03 0.379229 0.926E-03 0.008009 0.149E-04 35326.7159 1049 -247.572538 0.113E-03 0.379203 0.925E-03 0.008008 0.149E-04 35337.1691 1050 -247.572565 0.112E-03 0.379408 0.923E-03 0.008012 0.148E-04 35351.2129 1052 -247.572573 0.112E-03 0.379463 0.922E-03 0.008013 0.148E-04 35356.9319 1053 -247.572575 0.112E-03 0.379473 0.921E-03 0.008014 0.148E-04 35362.6714 1054 -247.572575 0.112E-03 0.379472 0.920E-03 0.008014 0.148E-04 35380.8570 1057 -247.572574 0.112E-03 0.379456 0.918E-03 0.008014 0.147E-04 35386.9064 1058 -247.572579 0.112E-03 0.379495 0.918E-03 0.008014 0.147E-04 35390.3002 1059 -247.572577 0.112E-03 0.379491 0.917E-03 0.008014 0.147E-04 35408.0673 1060 -247.572576 0.112E-03 0.379483 0.916E-03 0.008014 0.147E-04 35409.9502 1061 -247.572571 0.112E-03 0.379438 0.917E-03 0.008013 0.147E-04 35418.8785 1062 -247.572571 0.112E-03 0.379434 0.916E-03 0.008013 0.147E-04 35423.4253 1063 -247.572573 0.112E-03 0.379448 0.915E-03 0.008013 0.147E-04 35435.0633 1064 -247.572573 0.111E-03 0.379445 0.914E-03 0.008014 0.147E-04 35442.6161 1065 -247.572578 0.111E-03 0.379485 0.914E-03 0.008014 0.147E-04 35444.6088 1066 -247.572575 0.111E-03 0.379458 0.914E-03 0.008014 0.147E-04 35449.0871 1067 -247.572575 0.111E-03 0.379457 0.913E-03 0.008014 0.146E-04 35463.1898 1068 -247.572570 0.111E-03 0.379424 0.913E-03 0.008013 0.146E-04 35472.4028 1070 -247.572573 0.111E-03 0.379451 0.911E-03 0.008013 0.146E-04 35490.4695 1072 -247.572574 0.111E-03 0.379439 0.910E-03 0.008014 0.146E-04 35503.4043 1073 -247.572569 0.111E-03 0.379396 0.910E-03 0.008013 0.146E-04 35514.1089 1074 -247.572572 0.111E-03 0.379428 0.910E-03 0.008013 0.146E-04 35520.6903 1075 -247.572571 0.111E-03 0.379424 0.909E-03 0.008013 0.146E-04 35524.0117 1076 -247.572566 0.111E-03 0.379376 0.909E-03 0.008013 0.146E-04 35542.5629 1077 -247.572563 0.111E-03 0.379343 0.909E-03 0.008012 0.146E-04 35544.5392 1078 -247.572568 0.111E-03 0.379373 0.909E-03 0.008013 0.146E-04 35558.4992 1079 -247.572566 0.111E-03 0.379361 0.908E-03 0.008013 0.146E-04 35567.4581 1080 -247.572564 0.111E-03 0.379343 0.907E-03 0.008013 0.146E-04 35571.4195 1081 -247.572562 0.111E-03 0.379333 0.906E-03 0.008013 0.145E-04 35577.5525 1082 -247.572563 0.110E-03 0.379340 0.906E-03 0.008013 0.145E-04 35596.9935 1085 -247.572579 0.111E-03 0.379463 0.911E-03 0.008015 0.146E-04 35602.6779 1086 -247.572577 0.111E-03 0.379441 0.910E-03 0.008015 0.146E-04 35607.8430 1087 -247.572577 0.111E-03 0.379434 0.910E-03 0.008015 0.146E-04 35611.2839 1088 -247.572568 0.111E-03 0.379364 0.912E-03 0.008013 0.146E-04 35623.3738 1089 -247.572566 0.111E-03 0.379341 0.911E-03 0.008013 0.146E-04 35630.0402 1090 -247.572561 0.111E-03 0.379301 0.911E-03 0.008013 0.146E-04 35635.5565 1091 -247.572565 0.111E-03 0.379333 0.911E-03 0.008013 0.146E-04 35650.0973 1092 -247.572566 0.111E-03 0.379329 0.910E-03 0.008013 0.146E-04 35658.2249 1094 -247.572563 0.111E-03 0.379316 0.909E-03 0.008013 0.146E-04 35660.2139 1095 -247.572563 0.111E-03 0.379317 0.908E-03 0.008013 0.146E-04 35675.4558 1096 -247.572564 0.111E-03 0.379332 0.907E-03 0.008013 0.146E-04 35684.0055 1097 -247.572562 0.111E-03 0.379311 0.906E-03 0.008013 0.146E-04 35690.4139 1098 -247.572565 0.111E-03 0.379331 0.906E-03 0.008013 0.146E-04 35701.8548 1101 -247.572570 0.111E-03 0.379367 0.906E-03 0.008014 0.146E-04 35707.2133 1102 -247.572573 0.111E-03 0.379391 0.905E-03 0.008014 0.146E-04 35713.5919 1103 -247.572572 0.110E-03 0.379377 0.904E-03 0.008014 0.145E-04 35729.1628 1105 -247.572571 0.110E-03 0.379374 0.903E-03 0.008014 0.145E-04 35735.9940 1106 -247.572573 0.110E-03 0.379389 0.902E-03 0.008014 0.145E-04 35748.2687 1107 -247.572569 0.110E-03 0.379353 0.902E-03 0.008014 0.145E-04 35760.8202 1109 -247.572570 0.110E-03 0.379359 0.901E-03 0.008014 0.145E-04 35763.0430 1110 -247.572572 0.110E-03 0.379386 0.900E-03 0.008014 0.145E-04 35768.2888 1111 -247.572572 0.110E-03 0.379388 0.899E-03 0.008014 0.145E-04 35779.6363 1113 -247.572574 0.110E-03 0.379407 0.898E-03 0.008014 0.144E-04 35781.7664 1114 -247.572571 0.110E-03 0.379381 0.897E-03 0.008014 0.144E-04 35785.6729 1115 -247.572571 0.109E-03 0.379375 0.897E-03 0.008014 0.144E-04 35790.3543 1116 -247.572570 0.109E-03 0.379361 0.896E-03 0.008014 0.144E-04 35796.0813 1117 -247.572570 0.109E-03 0.379358 0.895E-03 0.008014 0.144E-04 35805.3879 1118 -247.572566 0.109E-03 0.379317 0.895E-03 0.008013 0.144E-04 35812.0984 1119 -247.572567 0.109E-03 0.379339 0.895E-03 0.008014 0.144E-04 35833.9047 1122 -247.572564 0.109E-03 0.379306 0.893E-03 0.008013 0.143E-04 35840.4893 1123 -247.572568 0.109E-03 0.379355 0.893E-03 0.008013 0.143E-04 35852.8974 1124 -247.572563 0.109E-03 0.379319 0.893E-03 0.008013 0.143E-04 35860.6130 1126 -247.572559 0.109E-03 0.379285 0.892E-03 0.008012 0.143E-04 35871.7440 1127 -247.572558 0.109E-03 0.379268 0.891E-03 0.008012 0.143E-04 35886.4398 1128 -247.572554 0.109E-03 0.379236 0.891E-03 0.008012 0.143E-04 35893.7649 1130 -247.572566 0.109E-03 0.379354 0.896E-03 0.008013 0.143E-04 35915.7073 1132 -247.572571 0.109E-03 0.379397 0.897E-03 0.008014 0.144E-04 35917.5904 1133 -247.572572 0.109E-03 0.379415 0.896E-03 0.008014 0.143E-04 35922.5042 1134 -247.572574 0.109E-03 0.379427 0.896E-03 0.008014 0.143E-04 35935.9359 1136 -247.572574 0.109E-03 0.379438 0.894E-03 0.008014 0.143E-04 35941.7109 1138 -247.572575 0.109E-03 0.379437 0.893E-03 0.008014 0.143E-04 35956.0064 1140 -247.572584 0.109E-03 0.379521 0.894E-03 0.008015 0.143E-04 35966.8691 1141 -247.572584 0.109E-03 0.379514 0.893E-03 0.008015 0.143E-04 35970.7501 1142 -247.572583 0.109E-03 0.379498 0.893E-03 0.008015 0.143E-04 35976.1414 1143 -247.572577 0.109E-03 0.379449 0.893E-03 0.008014 0.143E-04 35983.8661 1144 -247.572577 0.109E-03 0.379455 0.892E-03 0.008014 0.143E-04 35991.0784 1145 -247.572575 0.109E-03 0.379441 0.892E-03 0.008014 0.143E-04 35995.7812 1146 -247.572576 0.108E-03 0.379447 0.891E-03 0.008014 0.142E-04 35999.9266 1147 -247.572582 0.109E-03 0.379489 0.891E-03 0.008015 0.143E-04 36019.5435 1149 -247.572585 0.109E-03 0.379510 0.892E-03 0.008015 0.143E-04 36025.3432 1150 -247.572587 0.109E-03 0.379528 0.891E-03 0.008016 0.143E-04 36029.2265 1151 -247.572579 0.109E-03 0.379462 0.893E-03 0.008015 0.143E-04 36046.7461 1153 -247.572582 0.109E-03 0.379482 0.893E-03 0.008015 0.143E-04 36053.6085 1154 -247.572582 0.109E-03 0.379480 0.892E-03 0.008015 0.143E-04 36057.3550 1155 -247.572582 0.109E-03 0.379475 0.891E-03 0.008015 0.143E-04 36074.0754 1157 -247.572587 0.109E-03 0.379514 0.890E-03 0.008016 0.143E-04 36075.1190 1158 -247.572582 0.109E-03 0.379478 0.890E-03 0.008015 0.142E-04 36077.8424 1159 -247.572568 0.107E-03 0.379358 0.880E-03 0.008014 0.140E-04 36088.0155 1160 -247.572569 0.107E-03 0.379368 0.879E-03 0.008014 0.140E-04 36097.2845 1161 -247.572568 0.107E-03 0.379369 0.878E-03 0.008014 0.140E-04 36101.4703 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 8.013568095333020E-003 ------- .. >>>>> [ RES MEM : 7.828186 GB ] [ VIRT MEM : 17.669422 GB ] <<<<< .. .. >>>>> [ WALL TIME: 103479.178091 s ] [ CPU TIME: 6853344.740766 s ] <<<<< .. * Number of generators 5242868 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 7.829926 GB ] [ VIRT MEM : 17.671375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 103479.306628 s ] [ CPU TIME: 6853344.868559 s ] <<<<< .. * Number of selectors 5242868 * pt2_n_tasks_max 525 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9378217137650460 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.51885647 # PT2 -0.05371104 0.00010663 # rPT2 -0.05328404 0.00010579 # # E+PT2 -247.57256751 0.00010663 # E+rPT2 -247.57214052 0.00010579 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 3.992027848040650E-003 E = -247.518856471578 Variance = 0.379359828788101 +/- 8.773707672576523E-004 PT norm = 8.951853492619849E-002 +/- 7.797937611121324E-005 PT2 = -5.371103885730782E-002 +/- 1.066333848354175E-004 rPT2 = -5.328404354595760E-002 +/- 1.057856642117466E-004 E+PT2 = -247.572567510435 +/- 1.066333848354175E-004 E+rPT2 = -247.572140515124 +/- 1.057856642117466E-004 ----- Energy components ================= State 1 --------- Vnn = 206.521977569841 Ven = -988.940055473068 Vee = 287.527569121497 Vecp = 0.000000000000000E+000 T = 247.371652310151 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0612 -247.59672181 -0.0700 -247.59585842 -0.0796 -247.59541282 -0.0900 -247.59529727 -0.1021 -247.59468263 -0.1162 -247.59392396 -0.1328 -247.59359953 =========== =================== * Number of unique alpha determinants 649557 * Number of unique beta determinants 649564 .. >>>>> [ RES MEM : 9.208874 GB ] [ VIRT MEM : 19.243855 GB ] <<<<< .. .. >>>>> [ WALL TIME: 114265.093715 s ] [ CPU TIME: 6865376.806813 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10485760 * Number of threads for diagonalization 128 * Memory(Gb) 18.09716214612126 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -247.5188564716 0.003992 0.170E-02 1 -247.5292361432 0.003515 0.165E-03 2 -247.5294527755 0.003521 0.110E-04 3 -247.5294825506 0.003543 0.197E-05 4 -247.5294894656 0.003542 0.522E-06 5 -247.5294915126 0.003536 0.140E-06 6 -247.5294920573 0.003534 0.385E-07 7 -247.5294922128 0.003534 0.962E-08 8 -247.5294922508 0.003534 0.233E-08 9 -247.5294922594 0.003535 0.544E-09 10 -247.5294922613 0.003535 0.122E-09 11 -247.5294922618 0.003535 0.276E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 20.871590 GB ] [ VIRT MEM : 32.107525 GB ] <<<<< .. .. >>>>> [ WALL TIME: 169381.303355 s ] [ CPU TIME: 6926909.767909 s ] <<<<< .. .. >>>>> [ RES MEM : 9.465378 GB ] [ VIRT MEM : 19.293056 GB ] <<<<< .. .. >>>>> [ WALL TIME: 169382.507520 s ] [ CPU TIME: 6926911.990208 s ] <<<<< .. * Energy of state 1 -247.5294922617886 * S^2 of state 1 0.3534781953395765E-02 * Saved determinants 10485760 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 9.492142 GB ] [ VIRT MEM : 19.332611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 169451.618834 s ] [ CPU TIME: 6927439.273353 s ] <<<<< .. * Number of generators 10485735 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 9.136768 GB ] [ VIRT MEM : 19.255844 GB ] <<<<< .. .. >>>>> [ WALL TIME: 169457.199715 s ] [ CPU TIME: 6927600.582009 s ] <<<<< .. * Number of selectors 10485735 * pt2_n_tasks_max 870 * PT2 Energy denominator -247.5294922617886 .. >>>>> [ RES MEM : 10.781136 GB ] [ VIRT MEM : 20.897469 GB ] <<<<< .. .. >>>>> [ WALL TIME: 169463.675816 s ] [ CPU TIME: 6928151.365631 s ] <<<<< .. * Number of generators 10485735 * Number of comb teeth 100 .. >>>>> [ RES MEM : 10.859119 GB ] [ VIRT MEM : 20.975597 GB ] <<<<< .. .. >>>>> [ WALL TIME: 169463.818991 s ] [ CPU TIME: 6928151.508665 s ] <<<<< .. * Number of selectors 10485735 * pt2_n_tasks_max 870 * Number of tasks 11073123 * Number of fragmented tasks 10766 * Number of threads for PT2 128 * Memory (Gb) 66.35032790694386 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -247.573013 0.184E-02 0.317836 0.167E-01 0.006308 0.222E-03 931.0167 4 -247.573343 0.128E-02 0.321077 0.117E-01 0.006337 0.152E-03 1112.9610 5 -247.575269 0.228E-02 0.337785 0.199E-01 0.006574 0.280E-03 1270.8680 6 -247.574813 0.190E-02 0.332840 0.169E-01 0.006528 0.230E-03 1445.6476 7 -247.575744 0.187E-02 0.338500 0.153E-01 0.006680 0.250E-03 1536.7391 8 -247.575741 0.160E-02 0.337510 0.132E-01 0.006690 0.215E-03 1682.5780 9 -247.576017 0.144E-02 0.339147 0.117E-01 0.006733 0.194E-03 1814.8976 10 -247.576624 0.142E-02 0.344037 0.116E-01 0.006809 0.190E-03 1840.0356 11 -247.576515 0.129E-02 0.343182 0.105E-01 0.006794 0.172E-03 1871.5496 12 -247.575981 0.130E-02 0.338965 0.106E-01 0.006722 0.173E-03 1928.2645 13 -247.575965 0.120E-02 0.338179 0.977E-02 0.006732 0.159E-03 1950.6285 14 -247.575917 0.111E-02 0.337514 0.906E-02 0.006728 0.147E-03 2040.7742 15 -247.575835 0.103E-02 0.336508 0.847E-02 0.006720 0.137E-03 2107.2547 16 -247.575685 0.975E-03 0.335716 0.794E-02 0.006696 0.130E-03 2113.2096 17 -247.575426 0.952E-03 0.333790 0.771E-02 0.006657 0.128E-03 2144.0817 18 -247.575634 0.922E-03 0.335291 0.742E-02 0.006686 0.124E-03 2183.7742 19 -247.575713 0.877E-03 0.336043 0.707E-02 0.006693 0.118E-03 2274.5625 20 -247.575623 0.838E-03 0.335511 0.672E-02 0.006678 0.113E-03 2351.0884 21 -247.575611 0.796E-03 0.335451 0.638E-02 0.006675 0.108E-03 2361.4796 22 -247.575597 0.759E-03 0.335092 0.611E-02 0.006678 0.103E-03 2405.1989 23 -247.575627 0.726E-03 0.335581 0.585E-02 0.006678 0.980E-04 2418.1884 24 -247.575866 0.735E-03 0.337075 0.580E-02 0.006716 0.102E-03 2465.6441 25 -247.575705 0.723E-03 0.335953 0.567E-02 0.006692 0.100E-03 2503.6294 26 -247.575528 0.717E-03 0.334350 0.568E-02 0.006672 0.983E-04 2506.4040 27 -247.575438 0.695E-03 0.333525 0.553E-02 0.006662 0.951E-04 2580.7900 28 -247.575664 0.709E-03 0.335023 0.557E-02 0.006697 0.982E-04 2642.3997 29 -247.575414 0.729E-03 0.332958 0.577E-02 0.006666 0.998E-04 2694.5122 30 -247.575844 0.825E-03 0.336678 0.668E-02 0.006717 0.109E-03 2743.7319 31 -247.576037 0.821E-03 0.338014 0.659E-02 0.006746 0.110E-03 2769.8090 32 -247.576102 0.798E-03 0.338448 0.640E-02 0.006756 0.107E-03 2819.0499 33 -247.575918 0.792E-03 0.337068 0.633E-02 0.006729 0.107E-03 2844.6309 34 -247.575917 0.768E-03 0.337160 0.614E-02 0.006728 0.103E-03 2906.4630 35 -247.575809 0.751E-03 0.336070 0.601E-02 0.006718 0.101E-03 2937.5614 36 -247.575797 0.730E-03 0.336059 0.584E-02 0.006713 0.983E-04 2948.6472 37 -247.576033 0.749E-03 0.337443 0.588E-02 0.006753 0.103E-03 2970.1278 38 -247.575897 0.742E-03 0.336144 0.587E-02 0.006739 0.101E-03 2995.7989 39 -247.575974 0.727E-03 0.336549 0.573E-02 0.006754 0.995E-04 3027.6026 40 -247.575883 0.715E-03 0.335943 0.562E-02 0.006741 0.980E-04 3042.0190 41 -247.575838 0.699E-03 0.335803 0.548E-02 0.006732 0.959E-04 3084.1294 42 -247.575680 0.700E-03 0.334403 0.553E-02 0.006714 0.955E-04 3111.4531 43 -247.575618 0.686E-03 0.334269 0.540E-02 0.006700 0.943E-04 3141.0034 44 -247.575592 0.671E-03 0.334128 0.529E-02 0.006695 0.920E-04 3167.6666 45 -247.575618 0.656E-03 0.334371 0.517E-02 0.006699 0.900E-04 3174.3515 46 -247.575674 0.644E-03 0.334912 0.509E-02 0.006705 0.882E-04 3193.9039 47 -247.575761 0.635E-03 0.335783 0.503E-02 0.006713 0.867E-04 3211.7114 48 -247.575929 0.647E-03 0.337166 0.514E-02 0.006734 0.877E-04 3226.4178 49 -247.575811 0.645E-03 0.336228 0.512E-02 0.006718 0.873E-04 3244.1953 50 -247.575726 0.638E-03 0.335607 0.506E-02 0.006706 0.864E-04 3274.1157 51 -247.575729 0.625E-03 0.335830 0.497E-02 0.006703 0.844E-04 3279.1068 52 -247.575797 0.616E-03 0.336376 0.491E-02 0.006712 0.832E-04 3320.5098 54 -247.576010 0.612E-03 0.338338 0.491E-02 0.006736 0.821E-04 3324.5440 55 -247.576022 0.601E-03 0.338572 0.482E-02 0.006735 0.806E-04 3346.0448 56 -247.575966 0.593E-03 0.337964 0.477E-02 0.006731 0.793E-04 3369.4546 58 -247.576071 0.577E-03 0.339035 0.467E-02 0.006741 0.769E-04 3375.5404 60 -247.576064 0.559E-03 0.339152 0.455E-02 0.006738 0.744E-04 3396.9236 61 -247.575922 0.568E-03 0.337924 0.464E-02 0.006721 0.751E-04 3412.6428 62 -247.575955 0.560E-03 0.338131 0.457E-02 0.006726 0.740E-04 3427.9097 63 -247.575840 0.563E-03 0.337196 0.460E-02 0.006711 0.743E-04 3448.4441 65 -247.575823 0.547E-03 0.337215 0.448E-02 0.006706 0.723E-04 3461.1594 66 -247.575753 0.543E-03 0.336685 0.444E-02 0.006697 0.717E-04 3463.4012 67 -247.575653 0.544E-03 0.335849 0.445E-02 0.006685 0.717E-04 3478.6197 68 -247.575701 0.538E-03 0.336344 0.441E-02 0.006689 0.708E-04 3481.3533 69 -247.575766 0.534E-03 0.336799 0.437E-02 0.006698 0.704E-04 3499.3296 70 -247.575675 0.534E-03 0.336051 0.437E-02 0.006687 0.702E-04 3506.7323 71 -247.575644 0.528E-03 0.335803 0.433E-02 0.006682 0.693E-04 3529.7813 72 -247.575601 0.522E-03 0.335331 0.429E-02 0.006679 0.684E-04 3532.2912 74 -247.575739 0.520E-03 0.336531 0.428E-02 0.006696 0.679E-04 3575.7932 75 -247.575787 0.515E-03 0.336897 0.424E-02 0.006702 0.673E-04 3586.0486 77 -247.575702 0.506E-03 0.336286 0.415E-02 0.006690 0.661E-04 3600.4009 78 -247.575655 0.501E-03 0.335815 0.413E-02 0.006685 0.654E-04 3625.4216 80 -247.575768 0.498E-03 0.336673 0.409E-02 0.006700 0.650E-04 3640.7460 81 -247.575682 0.497E-03 0.335945 0.409E-02 0.006689 0.648E-04 3652.1051 82 -247.575756 0.496E-03 0.336660 0.410E-02 0.006697 0.645E-04 3672.8619 83 -247.575815 0.494E-03 0.336971 0.407E-02 0.006708 0.646E-04 3678.1492 84 -247.575748 0.492E-03 0.336335 0.407E-02 0.006701 0.643E-04 3690.7770 85 -247.575738 0.487E-03 0.336311 0.402E-02 0.006698 0.636E-04 3702.6048 86 -247.575746 0.481E-03 0.336485 0.398E-02 0.006698 0.628E-04 3723.6178 87 -247.575782 0.477E-03 0.336760 0.394E-02 0.006703 0.623E-04 3742.3789 89 -247.575683 0.472E-03 0.335913 0.390E-02 0.006691 0.616E-04 3755.0786 90 -247.575628 0.470E-03 0.335479 0.388E-02 0.006684 0.613E-04 3761.7325 91 -247.575624 0.465E-03 0.335293 0.384E-02 0.006685 0.607E-04 3782.0245 92 -247.575673 0.462E-03 0.335678 0.382E-02 0.006692 0.604E-04 3802.2909 93 -247.575581 0.466E-03 0.334921 0.385E-02 0.006680 0.608E-04 3813.1243 95 -247.575624 0.458E-03 0.335243 0.378E-02 0.006686 0.598E-04 3818.0474 96 -247.575580 0.455E-03 0.334912 0.375E-02 0.006680 0.595E-04 3842.3333 97 -247.575508 0.457E-03 0.334276 0.377E-02 0.006672 0.595E-04 3863.1616 98 -247.575559 0.455E-03 0.334685 0.376E-02 0.006678 0.593E-04 3865.3301 100 -247.575596 0.447E-03 0.334935 0.369E-02 0.006684 0.583E-04 3880.5174 101 -247.575519 0.449E-03 0.334306 0.370E-02 0.006674 0.585E-04 3884.1640 103 -247.575515 0.442E-03 0.334332 0.364E-02 0.006672 0.576E-04 3897.4939 104 -247.575445 0.443E-03 0.333713 0.366E-02 0.006664 0.576E-04 3922.8789 105 -247.575477 0.440E-03 0.334003 0.364E-02 0.006668 0.572E-04 3947.4957 109 -247.575304 0.437E-03 0.332521 0.362E-02 0.006647 0.566E-04 3969.4701 110 -247.575268 0.434E-03 0.332223 0.360E-02 0.006643 0.563E-04 3975.3386 111 -247.575265 0.430E-03 0.332259 0.357E-02 0.006641 0.558E-04 4006.0678 113 -247.575210 0.425E-03 0.331864 0.351E-02 0.006634 0.551E-04 4021.8641 114 -247.575154 0.425E-03 0.331389 0.352E-02 0.006627 0.550E-04 4038.7148 115 -247.575165 0.421E-03 0.331474 0.349E-02 0.006628 0.546E-04 4048.3777 118 -247.575130 0.417E-03 0.331449 0.345E-02 0.006620 0.542E-04 4058.6262 120 -247.575183 0.415E-03 0.331833 0.343E-02 0.006627 0.538E-04 4090.1781 122 -247.575148 0.408E-03 0.331713 0.337E-02 0.006620 0.531E-04 4100.9635 123 -247.575146 0.405E-03 0.331668 0.334E-02 0.006620 0.527E-04 4124.7785 124 -247.575107 0.404E-03 0.331313 0.334E-02 0.006616 0.525E-04 4144.9597 125 -247.575083 0.401E-03 0.331139 0.331E-02 0.006613 0.521E-04 4161.4292 126 -247.575091 0.398E-03 0.331130 0.329E-02 0.006615 0.517E-04 4182.5313 127 -247.575063 0.396E-03 0.330919 0.327E-02 0.006611 0.514E-04 4189.0404 128 -247.575124 0.397E-03 0.331524 0.330E-02 0.006617 0.514E-04 4204.2916 131 -247.575078 0.394E-03 0.331095 0.327E-02 0.006612 0.509E-04 4226.4560 133 -247.575130 0.390E-03 0.331496 0.323E-02 0.006619 0.505E-04 4230.1905 134 -247.575166 0.388E-03 0.331844 0.322E-02 0.006623 0.502E-04 4242.7826 135 -247.575194 0.386E-03 0.332040 0.320E-02 0.006627 0.500E-04 4247.1014 136 -247.575164 0.384E-03 0.331786 0.319E-02 0.006623 0.497E-04 4263.8016 137 -247.575152 0.382E-03 0.331681 0.317E-02 0.006622 0.494E-04 4282.6284 138 -247.575150 0.379E-03 0.331672 0.314E-02 0.006621 0.490E-04 4302.8523 141 -247.575118 0.374E-03 0.331297 0.310E-02 0.006619 0.485E-04 4307.2495 142 -247.575111 0.371E-03 0.331225 0.308E-02 0.006618 0.481E-04 4316.4097 143 -247.575093 0.369E-03 0.331006 0.306E-02 0.006617 0.478E-04 4344.5165 144 -247.575097 0.366E-03 0.331006 0.304E-02 0.006618 0.474E-04 4348.9342 146 -247.575151 0.363E-03 0.331363 0.301E-02 0.006626 0.471E-04 4376.6723 147 -247.575176 0.361E-03 0.331619 0.300E-02 0.006628 0.468E-04 4381.3170 148 -247.575215 0.361E-03 0.332094 0.301E-02 0.006631 0.466E-04 4388.3494 149 -247.575213 0.358E-03 0.332116 0.299E-02 0.006631 0.463E-04 4399.6837 150 -247.575218 0.356E-03 0.332121 0.297E-02 0.006632 0.460E-04 4408.9747 151 -247.575257 0.356E-03 0.332648 0.300E-02 0.006634 0.458E-04 4411.5231 152 -247.575266 0.354E-03 0.332730 0.298E-02 0.006635 0.455E-04 4439.2570 153 -247.575304 0.353E-03 0.332978 0.296E-02 0.006641 0.456E-04 4450.8505 154 -247.575360 0.355E-03 0.333379 0.297E-02 0.006649 0.460E-04 4460.9639 155 -247.575341 0.353E-03 0.333194 0.296E-02 0.006647 0.457E-04 4491.2037 156 -247.575342 0.351E-03 0.333281 0.294E-02 0.006646 0.455E-04 4498.6976 157 -247.575299 0.351E-03 0.332902 0.294E-02 0.006640 0.455E-04 4510.6332 158 -247.575332 0.351E-03 0.333143 0.294E-02 0.006645 0.454E-04 4512.0295 159 -247.575351 0.349E-03 0.333197 0.292E-02 0.006649 0.453E-04 4531.8705 160 -247.575337 0.347E-03 0.333042 0.290E-02 0.006648 0.450E-04 4543.5553 161 -247.575381 0.347E-03 0.333363 0.290E-02 0.006654 0.451E-04 4554.3019 163 -247.575383 0.346E-03 0.333408 0.289E-02 0.006654 0.450E-04 4562.9774 165 -247.575330 0.344E-03 0.332954 0.287E-02 0.006647 0.446E-04 4585.1168 167 -247.575311 0.340E-03 0.332830 0.284E-02 0.006644 0.442E-04 4596.4753 168 -247.575313 0.338E-03 0.332825 0.282E-02 0.006645 0.439E-04 4605.4703 169 -247.575336 0.337E-03 0.332986 0.281E-02 0.006648 0.438E-04 4615.2032 170 -247.575360 0.335E-03 0.333120 0.279E-02 0.006652 0.435E-04 4637.1210 171 -247.575368 0.333E-03 0.333196 0.278E-02 0.006653 0.433E-04 4646.5329 172 -247.575328 0.333E-03 0.332871 0.278E-02 0.006648 0.433E-04 4672.6835 175 -247.575327 0.328E-03 0.332839 0.274E-02 0.006649 0.426E-04 4697.6817 176 -247.575317 0.326E-03 0.332780 0.272E-02 0.006647 0.424E-04 4708.2139 177 -247.575276 0.327E-03 0.332417 0.273E-02 0.006642 0.424E-04 4717.6721 180 -247.575282 0.324E-03 0.332424 0.271E-02 0.006644 0.419E-04 4724.5904 181 -247.575315 0.324E-03 0.332674 0.270E-02 0.006648 0.419E-04 4738.6117 182 -247.575353 0.324E-03 0.332960 0.270E-02 0.006653 0.420E-04 4755.9346 183 -247.575380 0.324E-03 0.333183 0.270E-02 0.006657 0.419E-04 4758.7900 186 -247.575446 0.321E-03 0.333645 0.267E-02 0.006666 0.417E-04 4779.0393 188 -247.575451 0.318E-03 0.333736 0.264E-02 0.006666 0.414E-04 4789.1871 190 -247.575505 0.315E-03 0.334178 0.262E-02 0.006673 0.410E-04 4813.4356 191 -247.575500 0.314E-03 0.334115 0.261E-02 0.006673 0.408E-04 4820.6733 192 -247.575560 0.318E-03 0.334649 0.265E-02 0.006680 0.412E-04 4831.4303 193 -247.575619 0.322E-03 0.335124 0.268E-02 0.006688 0.417E-04 4840.5649 194 -247.575609 0.320E-03 0.335032 0.267E-02 0.006687 0.414E-04 4860.3390 195 -247.575631 0.319E-03 0.335244 0.266E-02 0.006689 0.413E-04 4870.3395 197 -247.575644 0.317E-03 0.335365 0.264E-02 0.006690 0.409E-04 4871.6309 198 -247.575620 0.316E-03 0.335192 0.263E-02 0.006687 0.409E-04 4891.8844 201 -247.575653 0.320E-03 0.335645 0.267E-02 0.006688 0.414E-04 4907.3924 202 -247.575643 0.319E-03 0.335521 0.266E-02 0.006688 0.412E-04 4911.1755 203 -247.575607 0.320E-03 0.335246 0.266E-02 0.006682 0.413E-04 4923.4085 204 -247.575594 0.318E-03 0.335103 0.265E-02 0.006682 0.411E-04 4924.6915 205 -247.575586 0.317E-03 0.335031 0.264E-02 0.006681 0.409E-04 4943.9108 209 -247.575595 0.312E-03 0.335130 0.260E-02 0.006682 0.402E-04 4959.5142 210 -247.575574 0.311E-03 0.334983 0.260E-02 0.006679 0.401E-04 4962.1711 213 -247.575548 0.308E-03 0.334753 0.258E-02 0.006676 0.397E-04 4975.5407 215 -247.575548 0.306E-03 0.334707 0.256E-02 0.006677 0.394E-04 4995.4548 216 -247.575574 0.306E-03 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0.336338 0.953E-03 0.006718 0.145E-04 8138.7018 1273 -247.575813 0.113E-03 0.336337 0.950E-03 0.006718 0.145E-04 8143.3653 1277 -247.575802 0.113E-03 0.336251 0.948E-03 0.006716 0.145E-04 8151.7305 1278 -247.575797 0.113E-03 0.336206 0.949E-03 0.006716 0.145E-04 8153.8616 1279 -247.575794 0.113E-03 0.336181 0.948E-03 0.006715 0.145E-04 8165.2163 1291 -247.575790 0.112E-03 0.336154 0.945E-03 0.006715 0.144E-04 8169.9449 1294 -247.575788 0.112E-03 0.336129 0.943E-03 0.006715 0.144E-04 8178.2878 1298 -247.575792 0.112E-03 0.336167 0.941E-03 0.006715 0.143E-04 8180.5475 1304 -247.575805 0.112E-03 0.336276 0.939E-03 0.006717 0.143E-04 8189.4094 1307 -247.575803 0.111E-03 0.336261 0.937E-03 0.006716 0.143E-04 8196.5489 1316 -247.575838 0.112E-03 0.336545 0.941E-03 0.006721 0.143E-04 8205.0904 1326 -247.575836 0.111E-03 0.336511 0.935E-03 0.006721 0.143E-04 8218.4806 1332 -247.575838 0.111E-03 0.336510 0.932E-03 0.006721 0.142E-04 8220.0147 1336 -247.575824 0.111E-03 0.336391 0.932E-03 0.006720 0.142E-04 8226.4478 1339 -247.575817 0.111E-03 0.336344 0.931E-03 0.006719 0.142E-04 8229.4507 1340 -247.575818 0.111E-03 0.336357 0.930E-03 0.006719 0.142E-04 8234.8951 1347 -247.575796 0.111E-03 0.336172 0.929E-03 0.006716 0.142E-04 8238.5401 1354 -247.575806 0.110E-03 0.336248 0.928E-03 0.006717 0.142E-04 8253.1505 1362 -247.575804 0.110E-03 0.336260 0.930E-03 0.006717 0.142E-04 8257.2037 1371 -247.575799 0.110E-03 0.336215 0.926E-03 0.006716 0.141E-04 8267.3701 1372 -247.575797 0.110E-03 0.336187 0.926E-03 0.006716 0.141E-04 8269.5083 1375 -247.575809 0.110E-03 0.336286 0.927E-03 0.006717 0.141E-04 8272.5081 1377 -247.575809 0.110E-03 0.336291 0.927E-03 0.006717 0.141E-04 8280.8254 1379 -247.575808 0.110E-03 0.336287 0.926E-03 0.006717 0.141E-04 8281.8526 1384 -247.575813 0.110E-03 0.336346 0.926E-03 0.006718 0.141E-04 8284.8138 1386 -247.575815 0.110E-03 0.336347 0.924E-03 0.006718 0.141E-04 8287.6453 1398 -247.575824 0.109E-03 0.336424 0.915E-03 0.006719 0.139E-04 8293.4351 1399 -247.575824 0.108E-03 0.336418 0.915E-03 0.006719 0.139E-04 8304.0215 1400 -247.575821 0.108E-03 0.336400 0.914E-03 0.006719 0.139E-04 8305.8340 1401 -247.575820 0.108E-03 0.336392 0.914E-03 0.006719 0.139E-04 8307.1049 1411 -247.575811 0.108E-03 0.336320 0.911E-03 0.006718 0.138E-04 8319.4582 1421 -247.575811 0.107E-03 0.336341 0.906E-03 0.006717 0.138E-04 8331.8693 1425 -247.575815 0.107E-03 0.336369 0.904E-03 0.006718 0.137E-04 8342.2777 1442 -247.575813 0.106E-03 0.336350 0.896E-03 0.006718 0.136E-04 8353.4214 1443 -247.575815 0.106E-03 0.336363 0.895E-03 0.006718 0.136E-04 8355.8698 1455 -247.575822 0.106E-03 0.336420 0.890E-03 0.006719 0.136E-04 8370.9924 1465 -247.575817 0.106E-03 0.336370 0.890E-03 0.006718 0.136E-04 8384.7206 1471 -247.575815 0.106E-03 0.336356 0.888E-03 0.006718 0.135E-04 8392.8156 1485 -247.575815 0.105E-03 0.336372 0.883E-03 0.006718 0.135E-04 8403.2400 1487 -247.575815 0.105E-03 0.336366 0.882E-03 0.006718 0.134E-04 8407.4513 1492 -247.575805 0.105E-03 0.336279 0.880E-03 0.006717 0.134E-04 8414.7523 1500 -247.575799 0.104E-03 0.336230 0.876E-03 0.006716 0.134E-04 8428.7369 1512 -247.575816 0.104E-03 0.336383 0.872E-03 0.006718 0.133E-04 8433.6964 1513 -247.575818 0.104E-03 0.336401 0.872E-03 0.006718 0.133E-04 8435.2343 1519 -247.575823 0.103E-03 0.336444 0.870E-03 0.006719 0.133E-04 8440.2606 1522 -247.575819 0.103E-03 0.336410 0.869E-03 0.006718 0.132E-04 8443.5819 1530 -247.575812 0.103E-03 0.336340 0.865E-03 0.006718 0.132E-04 8466.9308 1546 -247.575784 0.101E-03 0.336120 0.850E-03 0.006714 0.129E-04 8472.9118 1553 -247.575775 0.101E-03 0.336061 0.848E-03 0.006713 0.129E-04 8474.1314 1554 -247.575776 0.101E-03 0.336070 0.847E-03 0.006713 0.129E-04 8479.0418 1558 -247.575767 0.100E-03 0.335989 0.846E-03 0.006712 0.128E-04 8485.1687 1566 -247.575764 0.100E-03 0.335957 0.843E-03 0.006711 0.128E-04 8490.3866 1568 -247.575763 0.999E-04 0.335945 0.842E-03 0.006711 0.128E-04 8492.8844 1569 -247.575763 0.999E-04 0.335941 0.842E-03 0.006711 0.128E-04 8499.1757 1583 -247.575763 0.993E-04 0.335931 0.837E-03 0.006711 0.127E-04 8508.8535 1584 -247.575763 0.993E-04 0.335937 0.836E-03 0.006711 0.127E-04 8510.2880 1592 -247.575759 0.989E-04 0.335886 0.833E-03 0.006711 0.126E-04 8522.7787 1596 -247.575757 0.987E-04 0.335863 0.832E-03 0.006711 0.126E-04 8530.6122 1605 -247.575759 0.983E-04 0.335893 0.829E-03 0.006711 0.126E-04 8533.3260 1611 -247.575760 0.982E-04 0.335906 0.828E-03 0.006711 0.126E-04 8535.4398 1612 -247.575758 0.981E-04 0.335888 0.828E-03 0.006711 0.125E-04 8536.7007 1615 -247.575762 0.980E-04 0.335939 0.827E-03 0.006711 0.125E-04 8540.7483 1617 -247.575760 0.979E-04 0.335929 0.826E-03 0.006711 0.125E-04 8547.2502 1623 -247.575771 0.979E-04 0.336012 0.826E-03 0.006712 0.125E-04 8548.9288 1632 -247.575772 0.975E-04 0.336026 0.822E-03 0.006712 0.125E-04 8560.2929 1633 -247.575770 0.975E-04 0.336005 0.822E-03 0.006712 0.125E-04 8566.2751 1647 -247.575793 0.973E-04 0.336170 0.819E-03 0.006715 0.124E-04 8573.6001 1655 -247.575780 0.970E-04 0.336068 0.817E-03 0.006714 0.124E-04 8586.4599 1658 -247.575777 0.969E-04 0.336040 0.816E-03 0.006713 0.124E-04 8587.5047 1662 -247.575781 0.967E-04 0.336065 0.814E-03 0.006714 0.124E-04 8597.6692 1673 -247.575799 0.967E-04 0.336218 0.814E-03 0.006716 0.124E-04 8599.6444 1686 -247.575808 0.964E-04 0.336315 0.811E-03 0.006717 0.123E-04 8610.9104 1692 -247.575805 0.961E-04 0.336284 0.809E-03 0.006716 0.123E-04 8615.9851 1700 -247.575796 0.959E-04 0.336215 0.808E-03 0.006715 0.123E-04 8622.5154 1713 -247.575799 0.955E-04 0.336234 0.804E-03 0.006716 0.122E-04 8637.3853 1720 -247.575795 0.953E-04 0.336205 0.803E-03 0.006715 0.122E-04 8647.2591 1763 -247.575762 0.927E-04 0.335966 0.783E-03 0.006710 0.118E-04 8661.0001 1774 -247.575764 0.923E-04 0.335976 0.779E-03 0.006711 0.118E-04 8666.8707 1775 -247.575761 0.923E-04 0.335958 0.779E-03 0.006710 0.118E-04 8687.9332 1833 -247.575747 0.908E-04 0.335865 0.767E-03 0.006708 0.116E-04 8688.9769 1876 -247.575744 0.898E-04 0.335849 0.759E-03 0.006708 0.114E-04 8693.3385 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 6.699488575377645E-003 ------- .. >>>>> [ RES MEM : 10.749172 GB ] [ VIRT MEM : 21.117493 GB ] <<<<< .. .. >>>>> [ WALL TIME: 178203.001494 s ] [ CPU TIME: 8035857.252974 s ] <<<<< .. * Number of generators 10485735 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 10.674702 GB ] [ VIRT MEM : 21.042294 GB ] <<<<< .. .. >>>>> [ WALL TIME: 178203.268025 s ] [ CPU TIME: 8035857.518504 s ] <<<<< .. * Number of selectors 10485735 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9466574573529942 Summary at N_det = 10485760 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.52949226 # PT2 -0.04619226 0.00008715 # rPT2 -0.04588485 0.00008657 # # E+PT2 -247.57568452 0.00008715 # E+rPT2 -247.57537711 0.00008657 # ============ ============================= N_det = 10485760 N_states = 1 * State 1 < S^2 > = 3.534781953395765E-003 E = -247.529492261789 Variance = 0.335389214087048 +/- 7.393482678910684E-004 PT norm = 8.185040363600930E-002 +/- 6.761763227845752E-005 PT2 = -4.619225508393866E-002 +/- 8.715021306326505E-005 rPT2 = -4.588485005521085E-002 +/- 8.657023675118275E-005 E+PT2 = -247.575684516873 +/- 8.715021306326505E-005 E+rPT2 = -247.575377111844 +/- 8.657023675118275E-005 ----- Energy components ================= State 1 --------- Vnn = 206.521977569841 Ven = -988.946836426144 Vee = 287.504229769623 Vecp = 0.000000000000000E+000 T = 247.391136824891 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0533 -247.59544832 -0.0612 -247.59605382 -0.0700 -247.59581003 -0.0796 -247.59553815 -0.0900 -247.59542499 -0.1021 -247.59494584 -0.1162 -247.59431038 =========== =================== * Number of unique alpha determinants 1111312 * Number of unique beta determinants 1111543 .. >>>>> [ RES MEM : 15.007092 GB ] [ VIRT MEM : 25.174339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 178663.691543 s ] [ CPU TIME: 8039304.317550 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20971520 * Number of threads for diagonalization 128 * Memory(Gb) 35.20955944061279 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -247.5294922618 0.003535 0.150E-02 1 -247.5389115570 0.003051 0.125E-03 2 -247.5391075385 0.003060 0.876E-05 3 -247.5391341165 0.003082 0.139E-05 4 -247.5391399079 0.003080 0.414E-06 5 -247.5391414456 0.003075 0.112E-06 6 -247.5391418787 0.003073 0.352E-07 7 -247.5391420142 0.003073 0.100E-07 8 -247.5391420516 0.003073 0.251E-08 9 -247.5391420611 0.003073 0.642E-09 10 -247.5391420634 0.003073 0.148E-09 11 -247.5391420639 0.003073 0.330E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 37.199413 GB ] [ VIRT MEM : 50.108990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 182370.059174 s ] [ CPU TIME: 8054938.090726 s ] <<<<< .. .. >>>>> [ RES MEM : 14.230721 GB ] [ VIRT MEM : 24.325279 GB ] <<<<< .. .. >>>>> [ WALL TIME: 182372.453018 s ] [ CPU TIME: 8054940.475449 s ] <<<<< .. * Energy of state 1 -247.5391420639298 * S^2 of state 1 0.3073105922637225E-02 * Saved determinants 20971520 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 14.221321 GB ] [ VIRT MEM : 24.325279 GB ] <<<<< .. .. >>>>> [ WALL TIME: 182513.369438 s ] [ CPU TIME: 8055888.164997 s ] <<<<< .. * Number of generators 20971466 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 14.684181 GB ] [ VIRT MEM : 24.955227 GB ] <<<<< .. .. >>>>> [ WALL TIME: 182525.330434 s ] [ CPU TIME: 8056143.604255 s ] <<<<< .. * Number of selectors 20971466 * pt2_n_tasks_max 870 * PT2 Energy denominator -247.5391420639298 .. >>>>> [ RES MEM : 17.527809 GB ] [ VIRT MEM : 27.783245 GB ] <<<<< .. .. >>>>> [ WALL TIME: 182540.586988 s ] [ CPU TIME: 8057423.042598 s ] <<<<< .. * Number of generators 20971466 * Number of comb teeth 100 .. >>>>> [ RES MEM : 17.527809 GB ] [ VIRT MEM : 27.783245 GB ] <<<<< .. .. >>>>> [ WALL TIME: 182540.928749 s ] [ CPU TIME: 8057423.384197 s ] <<<<< .. * Number of selectors 20971466 * pt2_n_tasks_max 870 * Number of tasks 21592577 * Number of fragmented tasks 11640 * Number of threads for PT2 128 * Memory (Gb) 67.49368628047407 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -247.576381 0.424E-02 0.279216 0.349E-01 0.005247 0.534E-03 1892.8830 4 -247.576176 0.285E-02 0.278097 0.235E-01 0.005221 0.359E-03 2268.3576 5 -247.577660 0.268E-02 0.291495 0.228E-01 0.005393 0.328E-03 2582.1625 6 -247.579287 0.275E-02 0.304504 0.229E-01 0.005597 0.340E-03 2902.9747 7 -247.579459 0.231E-02 0.304934 0.192E-01 0.005632 0.287E-03 3095.5544 8 -247.578294 0.233E-02 0.294628 0.197E-01 0.005492 0.286E-03 3411.3776 9 -247.578952 0.215E-02 0.299123 0.179E-01 0.005584 0.269E-03 3682.7535 10 -247.578686 0.194E-02 0.296227 0.162E-01 0.005557 0.242E-03 3750.6561 11 -247.578475 0.176E-02 0.295457 0.146E-01 0.005516 0.222E-03 3803.9120 12 -247.578626 0.161E-02 0.296577 0.134E-01 0.005533 0.203E-03 3922.2096 13 -247.578501 0.148E-02 0.294897 0.124E-01 0.005528 0.186E-03 3980.6210 14 -247.578329 0.138E-02 0.293690 0.115E-01 0.005505 0.174E-03 4163.6171 15 -247.578668 0.133E-02 0.296239 0.110E-01 0.005552 0.169E-03 4207.8572 16 -247.578669 0.124E-02 0.295659 0.103E-01 0.005559 0.158E-03 4239.8275 17 -247.578526 0.118E-02 0.294000 0.981E-02 0.005547 0.149E-03 4271.5028 18 -247.578382 0.112E-02 0.292908 0.929E-02 0.005528 0.141E-03 4363.5866 19 -247.578344 0.106E-02 0.292547 0.879E-02 0.005524 0.134E-03 4527.4697 20 -247.578438 0.101E-02 0.292418 0.833E-02 0.005552 0.130E-03 4720.7140 21 -247.578421 0.957E-03 0.292368 0.792E-02 0.005549 0.124E-03 4734.3773 22 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0.968E-04 5880.0498 36 -247.578544 0.735E-03 0.294861 0.614E-02 0.005546 0.944E-04 5923.4452 37 -247.578585 0.716E-03 0.295248 0.598E-02 0.005549 0.919E-04 5972.9413 38 -247.578570 0.699E-03 0.295019 0.584E-02 0.005549 0.896E-04 5998.0109 39 -247.578457 0.690E-03 0.294125 0.576E-02 0.005534 0.885E-04 6048.7254 40 -247.578391 0.675E-03 0.293485 0.565E-02 0.005528 0.865E-04 6102.5439 41 -247.578451 0.661E-03 0.293558 0.551E-02 0.005543 0.857E-04 6176.6276 42 -247.578854 0.758E-03 0.296429 0.611E-02 0.005602 0.101E-03 6245.9155 43 -247.578836 0.740E-03 0.296285 0.596E-02 0.005600 0.991E-04 6333.5671 44 -247.578812 0.724E-03 0.296074 0.583E-02 0.005596 0.969E-04 6335.2493 45 -247.578803 0.707E-03 0.295992 0.570E-02 0.005596 0.947E-04 6407.3574 47 -247.578912 0.681E-03 0.296666 0.549E-02 0.005614 0.915E-04 6457.0462 48 -247.578930 0.666E-03 0.296720 0.536E-02 0.005617 0.898E-04 6490.8461 49 -247.579093 0.673E-03 0.298160 0.544E-02 0.005637 0.901E-04 6502.8489 50 -247.579061 0.660E-03 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0.113E-03 0.296001 0.963E-03 0.005592 0.143E-04 15914.0091 1277 -247.578798 0.113E-03 0.296083 0.962E-03 0.005593 0.143E-04 15923.9029 1278 -247.578795 0.113E-03 0.296057 0.961E-03 0.005592 0.143E-04 15929.8194 1279 -247.578795 0.113E-03 0.296048 0.961E-03 0.005592 0.142E-04 15934.4365 1280 -247.578798 0.113E-03 0.296068 0.960E-03 0.005593 0.142E-04 15938.3031 1282 -247.578802 0.112E-03 0.296103 0.959E-03 0.005593 0.142E-04 15939.6430 1285 -247.578805 0.112E-03 0.296135 0.959E-03 0.005594 0.142E-04 15949.8154 1286 -247.578802 0.112E-03 0.296114 0.958E-03 0.005593 0.142E-04 15955.9629 1298 -247.578816 0.112E-03 0.296222 0.953E-03 0.005595 0.141E-04 15986.5675 1305 -247.578819 0.111E-03 0.296239 0.951E-03 0.005596 0.141E-04 16007.4713 1312 -247.578813 0.111E-03 0.296188 0.947E-03 0.005595 0.141E-04 16012.7434 1314 -247.578815 0.111E-03 0.296199 0.946E-03 0.005595 0.140E-04 16020.0856 1315 -247.578820 0.111E-03 0.296247 0.947E-03 0.005596 0.140E-04 16025.0736 1318 -247.578828 0.112E-03 0.296322 0.954E-03 0.005596 0.141E-04 16030.5807 1322 -247.578826 0.111E-03 0.296319 0.953E-03 0.005596 0.141E-04 16041.0133 1325 -247.578823 0.111E-03 0.296306 0.951E-03 0.005596 0.140E-04 16050.2914 1337 -247.578809 0.111E-03 0.296230 0.946E-03 0.005593 0.140E-04 16079.3226 1346 -247.578805 0.110E-03 0.296191 0.942E-03 0.005593 0.139E-04 16098.8417 1348 -247.578802 0.110E-03 0.296176 0.942E-03 0.005592 0.139E-04 16102.9034 1351 -247.578803 0.110E-03 0.296188 0.940E-03 0.005592 0.139E-04 16115.0613 1354 -247.578799 0.110E-03 0.296153 0.938E-03 0.005592 0.139E-04 16118.5721 1356 -247.578805 0.110E-03 0.296190 0.937E-03 0.005593 0.138E-04 16122.4561 1362 -247.578811 0.109E-03 0.296236 0.935E-03 0.005593 0.138E-04 16149.4980 1377 -247.578856 0.109E-03 0.296621 0.933E-03 0.005599 0.137E-04 16172.0338 1384 -247.578859 0.109E-03 0.296650 0.930E-03 0.005599 0.137E-04 16190.1476 1386 -247.578860 0.109E-03 0.296669 0.930E-03 0.005599 0.137E-04 16194.3681 1391 -247.578865 0.109E-03 0.296693 0.929E-03 0.005600 0.137E-04 16208.6488 1393 -247.578861 0.108E-03 0.296671 0.929E-03 0.005600 0.137E-04 16212.0719 1400 -247.578868 0.108E-03 0.296729 0.926E-03 0.005600 0.136E-04 16232.8443 1403 -247.578865 0.108E-03 0.296701 0.927E-03 0.005600 0.136E-04 16241.7967 1413 -247.578882 0.108E-03 0.296817 0.924E-03 0.005602 0.136E-04 16265.8054 1420 -247.578887 0.108E-03 0.296872 0.923E-03 0.005603 0.136E-04 16287.6901 1428 -247.578890 0.108E-03 0.296898 0.919E-03 0.005603 0.136E-04 16313.5449 1429 -247.578887 0.108E-03 0.296869 0.919E-03 0.005603 0.136E-04 16317.5156 1439 -247.578892 0.107E-03 0.296932 0.915E-03 0.005603 0.135E-04 16325.2381 1442 -247.578890 0.107E-03 0.296925 0.914E-03 0.005603 0.135E-04 16352.7852 1452 -247.578889 0.106E-03 0.296923 0.909E-03 0.005602 0.134E-04 16355.7772 1461 -247.578890 0.106E-03 0.296944 0.905E-03 0.005602 0.134E-04 16391.6197 1468 -247.578881 0.106E-03 0.296856 0.903E-03 0.005601 0.133E-04 16392.9585 1469 -247.578881 0.106E-03 0.296853 0.903E-03 0.005601 0.133E-04 16396.0599 1472 -247.578881 0.105E-03 0.296845 0.901E-03 0.005602 0.133E-04 16413.6399 1478 -247.578874 0.105E-03 0.296793 0.898E-03 0.005601 0.133E-04 16416.5158 1485 -247.578886 0.105E-03 0.296897 0.897E-03 0.005602 0.133E-04 16418.5771 1490 -247.578869 0.105E-03 0.296763 0.897E-03 0.005600 0.133E-04 16444.6831 1492 -247.578870 0.105E-03 0.296773 0.896E-03 0.005600 0.133E-04 16457.4115 1503 -247.578882 0.105E-03 0.296890 0.892E-03 0.005601 0.132E-04 16470.9349 1508 -247.578872 0.104E-03 0.296804 0.890E-03 0.005600 0.132E-04 16483.2157 1509 -247.578873 0.104E-03 0.296807 0.890E-03 0.005600 0.132E-04 16487.6308 1519 -247.578853 0.102E-03 0.296665 0.872E-03 0.005597 0.129E-04 16499.3886 1522 -247.578845 0.102E-03 0.296591 0.871E-03 0.005596 0.129E-04 16509.2386 1535 -247.578857 0.102E-03 0.296731 0.869E-03 0.005597 0.128E-04 16538.1724 1541 -247.578865 0.102E-03 0.296805 0.868E-03 0.005598 0.128E-04 16548.1620 1547 -247.578871 0.101E-03 0.296860 0.866E-03 0.005599 0.128E-04 16563.0608 1553 -247.578869 0.101E-03 0.296846 0.865E-03 0.005599 0.128E-04 16573.4522 1554 -247.578870 0.101E-03 0.296862 0.864E-03 0.005599 0.128E-04 16574.9111 1556 -247.578870 0.101E-03 0.296857 0.863E-03 0.005599 0.128E-04 16578.6498 1562 -247.578871 0.101E-03 0.296864 0.861E-03 0.005599 0.127E-04 16589.0319 1565 -247.578862 0.101E-03 0.296784 0.861E-03 0.005598 0.127E-04 16595.0292 1568 -247.578861 0.101E-03 0.296771 0.859E-03 0.005598 0.127E-04 16602.1943 1582 -247.578856 0.999E-04 0.296721 0.854E-03 0.005597 0.126E-04 16629.8262 1588 -247.578848 0.999E-04 0.296662 0.853E-03 0.005596 0.126E-04 16638.4941 1597 -247.578853 0.995E-04 0.296690 0.850E-03 0.005597 0.126E-04 16652.1216 1601 -247.578849 0.993E-04 0.296654 0.849E-03 0.005596 0.125E-04 16663.1890 1602 -247.578850 0.993E-04 0.296658 0.848E-03 0.005597 0.125E-04 16666.4119 1603 -247.578854 0.993E-04 0.296687 0.848E-03 0.005597 0.125E-04 16671.1136 1605 -247.578857 0.992E-04 0.296704 0.847E-03 0.005598 0.125E-04 16674.4854 1611 -247.578863 0.989E-04 0.296752 0.845E-03 0.005598 0.125E-04 16680.7274 1613 -247.578860 0.988E-04 0.296728 0.844E-03 0.005598 0.125E-04 16693.1648 1617 -247.578858 0.986E-04 0.296715 0.842E-03 0.005598 0.125E-04 16695.4015 1630 -247.578848 0.981E-04 0.296622 0.837E-03 0.005597 0.124E-04 16722.8321 1633 -247.578849 0.980E-04 0.296631 0.836E-03 0.005597 0.124E-04 16727.3046 1641 -247.578847 0.978E-04 0.296602 0.834E-03 0.005597 0.124E-04 16742.3281 1646 -247.578846 0.975E-04 0.296595 0.832E-03 0.005596 0.123E-04 16780.3272 1662 -247.578858 0.973E-04 0.296701 0.831E-03 0.005598 0.123E-04 16784.9291 1663 -247.578858 0.972E-04 0.296701 0.831E-03 0.005598 0.123E-04 16805.1209 1678 -247.578855 0.969E-04 0.296689 0.828E-03 0.005597 0.122E-04 16813.6601 1680 -247.578859 0.968E-04 0.296711 0.827E-03 0.005598 0.122E-04 16820.6806 1688 -247.578847 0.958E-04 0.296594 0.819E-03 0.005597 0.121E-04 16832.3029 1694 -247.578852 0.957E-04 0.296642 0.819E-03 0.005597 0.121E-04 16847.2350 1695 -247.578853 0.957E-04 0.296648 0.819E-03 0.005597 0.121E-04 16862.9101 1708 -247.578836 0.952E-04 0.296507 0.814E-03 0.005595 0.120E-04 16871.6244 1710 -247.578839 0.954E-04 0.296537 0.816E-03 0.005596 0.120E-04 16879.4706 1721 -247.578827 0.951E-04 0.296445 0.813E-03 0.005594 0.120E-04 16912.1687 1735 -247.578813 0.947E-04 0.296355 0.809E-03 0.005592 0.119E-04 16923.7552 1744 -247.578810 0.944E-04 0.296326 0.807E-03 0.005592 0.119E-04 16937.6576 1748 -247.578806 0.943E-04 0.296280 0.807E-03 0.005591 0.119E-04 16958.7188 1758 -247.578809 0.940E-04 0.296320 0.803E-03 0.005591 0.119E-04 16964.9461 1763 -247.578803 0.938E-04 0.296273 0.802E-03 0.005591 0.118E-04 16969.0310 1769 -247.578808 0.936E-04 0.296300 0.800E-03 0.005591 0.118E-04 16980.3456 1777 -247.578808 0.934E-04 0.296316 0.798E-03 0.005591 0.118E-04 16995.0449 1780 -247.578804 0.934E-04 0.296286 0.799E-03 0.005591 0.118E-04 17004.1113 1781 -247.578806 0.934E-04 0.296301 0.798E-03 0.005591 0.118E-04 17016.2001 1796 -247.578794 0.930E-04 0.296212 0.795E-03 0.005589 0.117E-04 17041.9414 1799 -247.578792 0.930E-04 0.296189 0.795E-03 0.005589 0.117E-04 17044.3753 1806 -247.578780 0.929E-04 0.296090 0.794E-03 0.005588 0.117E-04 17056.3813 1814 -247.578781 0.927E-04 0.296089 0.792E-03 0.005588 0.117E-04 17063.6493 1827 -247.578779 0.923E-04 0.296063 0.790E-03 0.005588 0.116E-04 17065.8256 1830 -247.578779 0.923E-04 0.296060 0.789E-03 0.005588 0.116E-04 17084.3843 1835 -247.578772 0.922E-04 0.296007 0.788E-03 0.005587 0.116E-04 17106.3097 1843 -247.578777 0.920E-04 0.296028 0.786E-03 0.005588 0.116E-04 17108.6035 1857 -247.578779 0.916E-04 0.296030 0.783E-03 0.005588 0.116E-04 17134.3283 1859 -247.578787 0.917E-04 0.296112 0.784E-03 0.005589 0.116E-04 17143.7008 1865 -247.578792 0.915E-04 0.296144 0.783E-03 0.005590 0.116E-04 17145.7485 1869 -247.578788 0.915E-04 0.296120 0.782E-03 0.005589 0.115E-04 17151.9400 1882 -247.578790 0.909E-04 0.296146 0.778E-03 0.005589 0.115E-04 17174.3727 1900 -247.578788 0.902E-04 0.296124 0.773E-03 0.005589 0.114E-04 17188.0777 1903 -247.578785 0.901E-04 0.296095 0.772E-03 0.005589 0.113E-04 17204.7985 1943 -247.578781 0.890E-04 0.296057 0.762E-03 0.005588 0.112E-04 17232.4032 1956 -247.578781 0.885E-04 0.296064 0.759E-03 0.005588 0.111E-04 17236.6243 2002 -247.578780 0.878E-04 0.296071 0.753E-03 0.005588 0.110E-04 17256.5275 2023 -247.578793 0.873E-04 0.296182 0.749E-03 0.005589 0.110E-04 17272.0666 2047 -247.578799 0.866E-04 0.296223 0.743E-03 0.005590 0.109E-04 17286.2209 2048 -247.578797 0.866E-04 0.296206 0.743E-03 0.005590 0.109E-04 17289.5383 2066 -247.578796 0.861E-04 0.296213 0.739E-03 0.005590 0.108E-04 17308.5129 2084 -247.578803 0.857E-04 0.296279 0.735E-03 0.005590 0.108E-04 17316.4872 2087 -247.578800 0.856E-04 0.296254 0.735E-03 0.005590 0.108E-04 17332.1783 2121 -247.578825 0.846E-04 0.296420 0.726E-03 0.005594 0.106E-04 17344.2781 2144 -247.578832 0.842E-04 0.296457 0.723E-03 0.005595 0.106E-04 17361.4051 2165 -247.578838 0.837E-04 0.296474 0.718E-03 0.005596 0.105E-04 17391.0918 2198 -247.578833 0.830E-04 0.296417 0.711E-03 0.005596 0.104E-04 17404.8916 2210 -247.578838 0.827E-04 0.296463 0.709E-03 0.005596 0.104E-04 17407.0122 2220 -247.578835 0.827E-04 0.296448 0.709E-03 0.005596 0.104E-04 17409.1285 2232 -247.578835 0.824E-04 0.296441 0.706E-03 0.005596 0.104E-04 17417.1475 2234 -247.578838 0.823E-04 0.296467 0.706E-03 0.005596 0.104E-04 17418.9960 2252 -247.578838 0.820E-04 0.296465 0.703E-03 0.005596 0.103E-04 17438.7593 2276 -247.578849 0.816E-04 0.296544 0.700E-03 0.005598 0.103E-04 17458.2545 2295 -247.578846 0.812E-04 0.296488 0.696E-03 0.005598 0.102E-04 17468.8022 2319 -247.578854 0.807E-04 0.296571 0.692E-03 0.005599 0.101E-04 17484.8604 2341 -247.578856 0.803E-04 0.296589 0.688E-03 0.005599 0.101E-04 17500.6411 2361 -247.578863 0.800E-04 0.296668 0.686E-03 0.005600 0.101E-04 17502.2928 2363 -247.578864 0.799E-04 0.296679 0.686E-03 0.005600 0.100E-04 17509.4575 2391 -247.578845 0.783E-04 0.296511 0.673E-03 0.005597 0.982E-05 17522.7587 2392 -247.578844 0.783E-04 0.296508 0.672E-03 0.005597 0.982E-05 17564.1014 2489 -247.578844 0.767E-04 0.296507 0.659E-03 0.005597 0.962E-05 17569.8527 2493 -247.578843 0.767E-04 0.296494 0.658E-03 0.005597 0.962E-05 17571.0729 2500 -247.578844 0.766E-04 0.296499 0.657E-03 0.005597 0.961E-05 17572.5290 2510 -247.578846 0.764E-04 0.296529 0.657E-03 0.005597 0.959E-05 17574.6054 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 5.597413384700361E-003 ------- .. >>>>> [ RES MEM : 16.053246 GB ] [ VIRT MEM : 27.609447 GB ] <<<<< .. .. >>>>> [ WALL TIME: 200205.002508 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 20971466 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 16.053257 GB ] [ VIRT MEM : 27.609447 GB ] <<<<< .. .. >>>>> [ WALL TIME: 200205.513158 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 20971466 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9542723841849028 Summary at N_det = 20971520 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -247.53914206 # PT2 -0.03970408 0.00007628 # rPT2 -0.03948307 0.00007586 # # E+PT2 -247.57884614 0.00007628 # E+rPT2 -247.57862514 0.00007586 # ============ ============================= N_det = 20971520 N_states = 1 * State 1 < S^2 > = 3.073105922637225E-003 E = -247.539142063930 Variance = 0.296523094593343 +/- 6.554857682691233E-004 PT norm = 7.481586318890106E-002 +/- 6.392931991830543E-005 PT2 = -3.970407531422482E-002 +/- 7.628111184493628E-005 rPT2 = -3.948307223721514E-002 +/- 7.585651159163658E-005 E+PT2 = -247.578846139244 +/- 7.628111184493628E-005 E+rPT2 = -247.578625136167 +/- 7.585651159163658E-005 ----- Energy components ================= State 1 --------- Vnn = 206.521977569841 Ven = -988.949325063663 Vee = 287.480030192308 Vecp = 0.000000000000000E+000 T = 247.408175237584 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0459 -247.59865738 -0.0533 -247.59705825 -0.0612 -247.59680425 -0.0700 -247.59641157 -0.0796 -247.59606398 -0.0900 -247.59586193 -0.1021 -247.59540781 =========== =================== * Number of unique alpha determinants 1918675 * Number of unique beta determinants 1917637