~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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 pyrrole as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 17/05/2021 24:17:48 =============== Quantum Package =============== Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 Git Date : Fri Apr 23 23:57:13 2021 +0200 Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e EZFIO Dir : pyrrole Task server running : tcp://10.131.5.89:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000276 s ] [ CPU TIME: 0.030849 s ] <<<<< .. * mo_num 95 MO map initialized: 10399080 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016273 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.046775 s ] [ CPU TIME: 0.266710 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.016472 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.064572 s ] [ CPU TIME: 2.518908 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016472 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.066408 s ] [ CPU TIME: 2.752935 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016472 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.125466 s ] [ CPU TIME: 10.253889 s ] <<<<< .. AO map initialized : 12753775 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016685 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.129939 s ] [ CPU TIME: 10.820404 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016685 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.130926 s ] [ CPU TIME: 10.943904 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016685 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.131575 s ] [ CPU TIME: 11.029943 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.016804 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.136424 s ] [ CPU TIME: 11.611776 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.016846 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.140851 s ] [ CPU TIME: 12.152702 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.016872 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.146241 s ] [ CPU TIME: 12.786588 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.016872 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.147401 s ] [ CPU TIME: 12.934585 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017052 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.151477 s ] [ CPU TIME: 13.445209 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.019527 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.225995 s ] [ CPU TIME: 18.730065 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019753 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.228475 s ] [ CPU TIME: 19.052136 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019787 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.231412 s ] [ CPU TIME: 19.425926 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019798 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.234189 s ] [ CPU TIME: 19.779474 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.237393 s ] [ CPU TIME: 20.186997 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.121457 0.331670 C 6.000000 0.000000 -1.121457 0.331670 C 6.000000 0.000000 0.712108 -0.981660 C 6.000000 0.000000 -0.712108 -0.981660 N 7.000000 0.000000 0.000000 1.116217 H 1.000000 0.000000 0.000000 2.118071 H 1.000000 0.000000 2.104265 0.766408 H 1.000000 0.000000 -2.104265 0.766408 H 1.000000 0.000000 1.358539 -1.840675 H 1.000000 0.000000 -1.358539 -1.840675 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0019 Angstrom Sorting the map AO integrals provided: Size of AO map : 79.9365100860596 MB Number of AO integrals : 6728921 cpu time : 234.026779000000 s wall time : 2.22984194755554 s ( x 104.952182488338 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.122223 GB ] [ VIRT MEM : 8.906040 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.357486 s ] [ CPU TIME: 244.546834 s ] <<<<< .. Read mo_coef Buffers : 29.57607 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.761353 GB ] [ VIRT MEM : 11.135376 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.451992 s ] [ CPU TIME: 252.112690 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.761353 GB ] [ VIRT MEM : 11.135376 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.456117 s ] [ CPU TIME: 252.642549 s ] <<<<< .. 22.00000 % in 2.11318302154541 s 19.1514434814453 MB Molecular integrals provided: Size of MO map 89.7300949096680 MB Number of MO integrals: 5489367 cpu time : 280.678117000000 s wall time : 2.86172604560852 s ( x 98.0800092415262 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.434402 GB ] [ VIRT MEM : 9.347130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.219726 s ] [ CPU TIME: 525.326613 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.434402 GB ] [ VIRT MEM : 9.347130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.220975 s ] [ CPU TIME: 525.485923 s ] <<<<< .. * mo_label Natural * Number of determinants 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.434578 GB ] [ VIRT MEM : 9.347130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.259334 s ] [ CPU TIME: 530.358100 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.434578 GB ] [ VIRT MEM : 9.347130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.260025 s ] [ CPU TIME: 530.446227 s ] <<<<< .. * Dimension of the psi arrays 100000 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.437519 GB ] [ VIRT MEM : 9.350117 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.263536 s ] [ CPU TIME: 530.894524 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.438011 GB ] [ VIRT MEM : 9.350117 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.267200 s ] [ CPU TIME: 531.359961 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.438011 GB ] [ VIRT MEM : 9.350117 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.268002 s ] [ CPU TIME: 531.462362 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.184357 GB ] [ VIRT MEM : 11.472286 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.435714 s ] [ CPU TIME: 552.911037 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.184357 GB ] [ VIRT MEM : 11.472286 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.436388 s ] [ CPU TIME: 553.001805 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.184357 GB ] [ VIRT MEM : 11.472286 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.443298 s ] [ CPU TIME: 553.877962 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 1.194054 GB ] [ VIRT MEM : 11.532394 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.530110 s ] [ CPU TIME: 564.694484 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.194191 GB ] [ VIRT MEM : 11.532394 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.578212 s ] [ CPU TIME: 570.852411 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.194191 GB ] [ VIRT MEM : 11.532394 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.579271 s ] [ CPU TIME: 570.987020 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 1.194714 GB ] [ VIRT MEM : 11.532394 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.626441 s ] [ CPU TIME: 577.023392 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.194714 GB ] [ VIRT MEM : 11.532394 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.630745 s ] [ CPU TIME: 577.572746 s ] <<<<< .. .. >>>>> [ RES MEM : 1.194714 GB ] [ VIRT MEM : 11.532394 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.631037 s ] [ CPU TIME: 577.609673 s ] <<<<< .. * Nuclear repulsion energy 161.2755758666519 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.194714 GB ] [ VIRT MEM : 11.532394 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.631849 s ] [ CPU TIME: 577.713454 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.200348 GB ] [ VIRT MEM : 11.535381 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.640186 s ] [ CPU TIME: 578.775675 s ] <<<<< .. .. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.535515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.792737 s ] [ CPU TIME: 598.139567 s ] <<<<< .. .. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.793577 s ] [ CPU TIME: 598.246828 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.794333 s ] [ CPU TIME: 598.343395 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.795072 s ] [ CPU TIME: 598.437373 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.795850 s ] [ CPU TIME: 598.536585 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.796544 s ] [ CPU TIME: 598.626045 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.797211 s ] [ CPU TIME: 598.710512 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.798044 s ] [ CPU TIME: 598.816156 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.798788 s ] [ CPU TIME: 598.913641 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.799537 s ] [ CPU TIME: 599.006991 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.247154 GB ] [ VIRT MEM : 11.585423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.813939 s ] [ CPU TIME: 600.773986 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.247406 GB ] [ VIRT MEM : 11.585423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.820989 s ] [ CPU TIME: 601.671067 s ] <<<<< .. * Energy of state 1 -208.8264291687672 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.247528 GB ] [ VIRT MEM : 11.585613 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.959518 s ] [ CPU TIME: 619.270811 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 1.247528 GB ] [ VIRT MEM : 11.585613 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.960465 s ] [ CPU TIME: 619.391843 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.247528 GB ] [ VIRT MEM : 11.585613 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.961293 s ] [ CPU TIME: 619.497136 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.247528 GB ] [ VIRT MEM : 11.585613 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.962145 s ] [ CPU TIME: 619.606034 s ] <<<<< .. * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ RES MEM : 1.247749 GB ] [ VIRT MEM : 11.594597 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.962802 s ] [ CPU TIME: 619.690289 s ] <<<<< .. * Number of selectors 1 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 1.247963 GB ] [ VIRT MEM : 11.601589 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.963871 s ] [ CPU TIME: 619.823732 s ] <<<<< .. * Number of core MOs 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -208.8264291687672 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of active MOs 90 Active MOs: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 1.251457 GB ] [ VIRT MEM : 11.605080 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.030638 s ] [ CPU TIME: 626.504490 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 1.251526 GB ] [ VIRT MEM : 11.605080 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.183640 s ] [ CPU TIME: 645.267740 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 1.251526 GB ] [ VIRT MEM : 11.605080 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.184384 s ] [ CPU TIME: 645.267985 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 1.251526 GB ] [ VIRT MEM : 11.605080 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.185167 s ] [ CPU TIME: 645.268227 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 1.251526 GB ] [ VIRT MEM : 11.605080 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.185885 s ] [ CPU TIME: 645.268463 s ] <<<<< .. Overlap of perturbed states: 0.181659452168984 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio -0.4122942937130799E-02 Summary at N_det = 1 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -208.82642917 # PT2 -0.62896652 0.00000000 # rPT2 -0.53227393 0.00000000 # # E+PT2 -209.45539569 0.00000000 # E+rPT2 -209.35870310 0.00000000 # ============ ============================= N_det = 1 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -208.826429168767 Variance = 2.29793121867169 +/- 0.000000000000000E+000 PT norm = 0.426215265058613 +/- 0.000000000000000E+000 PT2 = -0.628966516265563 +/- 0.000000000000000E+000 rPT2 = -0.532273926393149 +/- 0.000000000000000E+000 E+PT2 = -209.455395685033 +/- 0.000000000000000E+000 E+rPT2 = -209.358703095160 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.252018 GB ] [ VIRT MEM : 11.605080 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.413734 s ] [ CPU TIME: 645.508226 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 = 161.275575866652 Ven = -810.103246269277 Vee = 231.211627739518 Vecp = 0.000000000000000E+000 T = 208.789613494339 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.259422 GB ] [ VIRT MEM : 11.652000 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.468957 s ] [ CPU TIME: 652.389755 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.259426 GB ] [ VIRT MEM : 11.652000 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.473451 s ] [ CPU TIME: 652.962510 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.259632 GB ] [ VIRT MEM : 11.652000 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.476754 s ] [ CPU TIME: 653.376619 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.259632 GB ] [ VIRT MEM : 11.652000 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.499637 s ] [ CPU TIME: 656.261111 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.261509 GB ] [ VIRT MEM : 11.652000 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.517004 s ] [ CPU TIME: 658.466830 s ] <<<<< .. * Energy of state 1 -208.8576142778889 * S^2 of state 1 0.000000000000000 * Saved determinants 5 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.261730 GB ] [ VIRT MEM : 11.652000 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.641912 s ] [ CPU TIME: 674.339027 s ] <<<<< .. * Number of generators 5 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 5 * Number of unique alpha determinants 5 .. >>>>> [ RES MEM : 1.261730 GB ] [ VIRT MEM : 11.652000 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.642360 s ] [ CPU TIME: 674.401743 s ] <<<<< .. * Number of selectors 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -208.8576142778889 * Estimated memory/thread (Gb) 0.7450580596923828E-06 Overlap of perturbed states: 0.167788453758095 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5432294783592787E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -208.85761428 # PT2 -0.58954299 0.00000000 # rPT2 -0.50483715 0.00000000 # # E+PT2 -209.44715727 0.00000000 # E+rPT2 -209.36245142 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -208.857614277889 Variance = 2.19236526645962 +/- 0.000000000000000E+000 PT norm = 0.409619889358531 +/- 0.000000000000000E+000 PT2 = -0.589542990190614 +/- 0.000000000000000E+000 rPT2 = -0.504837146054483 +/- 0.000000000000000E+000 E+PT2 = -209.447157268079 +/- 0.000000000000000E+000 E+rPT2 = -209.362451423943 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.275575866652 Ven = -810.143484068851 Vee = 231.165970019654 Vecp = 0.000000000000000E+000 T = 208.844323904657 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5323 -209.43142073 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.270901 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.067157 s ] [ CPU TIME: 718.374523 s ] <<<<< .. * Energy of state 1 -208.8911463973623 * S^2 of state 1 0.000000000000000 * Saved determinants 10 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.270981 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.411320 s ] [ CPU TIME: 758.461022 s ] <<<<< .. * Number of generators 10 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 10 * Number of unique alpha determinants 10 .. >>>>> [ RES MEM : 1.270981 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.411733 s ] [ CPU TIME: 758.515331 s ] <<<<< .. * Number of selectors 10 * pt2_n_tasks_max 1 * PT2 Energy denominator -208.8911463973623 * Estimated memory/thread (Gb) 0.1490116119384766E-05 Overlap of perturbed states: 0.156205220304959 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1155125263783124 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -208.89114640 # PT2 -0.55360219 0.00000000 # rPT2 -0.47880962 0.00000000 # # E+PT2 -209.44474858 0.00000000 # E+rPT2 -209.36995602 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -208.891146397362 Variance = 2.08229571791179 +/- 0.000000000000000E+000 PT norm = 0.395228061130481 +/- 0.000000000000000E+000 PT2 = -0.553602185693005 +/- 0.000000000000000E+000 rPT2 = -0.478809623041650 +/- 0.000000000000000E+000 E+PT2 = -209.444748583055 +/- 0.000000000000000E+000 E+rPT2 = -209.369956020404 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.275575866652 Ven = -810.186155743785 Vee = 231.120324648973 Vecp = 0.000000000000000E+000 T = 208.899108830798 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5048 -209.50801268 -0.5323 -209.46972175 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.271736 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.739121 s ] [ CPU TIME: 791.038954 s ] <<<<< .. * Energy of state 1 -208.9228562747910 * S^2 of state 1 0.7875627763523583E-02 * Saved determinants 20 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.271809 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.956150 s ] [ CPU TIME: 818.598449 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 : 1.271809 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.956569 s ] [ CPU TIME: 818.654610 s ] <<<<< .. * Number of selectors 20 * pt2_n_tasks_max 1 * PT2 Energy denominator -208.9228562747910 * Estimated memory/thread (Gb) 0.2980232238769531E-05 Overlap of perturbed states: 0.142710130731094 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1712861875227634 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -208.92285627 # PT2 -0.52102778 0.00000000 # rPT2 -0.45595796 0.00000000 # # E+PT2 -209.44388405 0.00000000 # E+rPT2 -209.37881423 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 7.875627763523583E-003 E = -208.922856274791 Variance = 2.01060435169655 +/- 0.000000000000000E+000 PT norm = 0.377769944187059 +/- 0.000000000000000E+000 PT2 = -0.521027779412711 +/- 0.000000000000000E+000 rPT2 = -0.455957959416499 +/- 0.000000000000000E+000 E+PT2 = -209.443884054204 +/- 0.000000000000000E+000 E+rPT2 = -209.378814234208 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.275575866652 Ven = -810.214690369013 Vee = 231.076179411239 Vecp = 0.000000000000000E+000 T = 208.940078816330 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4788 -209.55556168 -0.5048 -209.53053491 -0.5323 -209.49756658 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.276016 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.408787 s ] [ CPU TIME: 863.397060 s ] <<<<< .. * Energy of state 1 -208.9511295605891 * S^2 of state 1 0.1397746860925002E-02 * Saved determinants 40 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.276085 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.587313 s ] [ CPU TIME: 886.054916 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 33 * Number of unique alpha determinants 33 .. >>>>> [ RES MEM : 1.276085 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.587745 s ] [ CPU TIME: 886.113198 s ] <<<<< .. * Number of selectors 40 * pt2_n_tasks_max 1 * PT2 Energy denominator -208.9511295605891 * Estimated memory/thread (Gb) 0.5960464477539062E-05 Overlap of perturbed states: 0.134814283753611 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2188813895753290 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -208.95112956 # PT2 -0.49615999 0.00000000 # rPT2 -0.43721690 0.00000000 # # E+PT2 -209.44728955 0.00000000 # E+rPT2 -209.38834646 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 1.397746860925002E-003 E = -208.951129560589 Variance = 1.93346318268134 +/- 0.000000000000000E+000 PT norm = 0.367170646639422 +/- 0.000000000000000E+000 PT2 = -0.496159985857383 +/- 0.000000000000000E+000 rPT2 = -0.437216902325410 +/- 0.000000000000000E+000 E+PT2 = -209.447289546447 +/- 0.000000000000000E+000 E+rPT2 = -209.388346462915 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.275575866652 Ven = -810.186679573149 Vee = 231.008780190025 Vecp = 0.000000000000000E+000 T = 208.951193955883 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4560 -209.61072728 -0.4788 -209.58034941 -0.5048 -209.55318960 -0.5323 -209.52182333 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.279617 GB ] [ VIRT MEM : 11.812515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.025666 s ] [ CPU TIME: 930.925906 s ] <<<<< .. * Energy of state 1 -208.9843096507396 * S^2 of state 1 0.5420574251730243E-02 * Saved determinants 80 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.279785 GB ] [ VIRT MEM : 11.812515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.207394 s ] [ CPU TIME: 953.956388 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 46 * Number of unique alpha determinants 45 .. >>>>> [ RES MEM : 1.279785 GB ] [ VIRT MEM : 11.812515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.207875 s ] [ CPU TIME: 954.019290 s ] <<<<< .. * Number of selectors 80 * pt2_n_tasks_max 1 * PT2 Energy denominator -208.9843096507396 * Estimated memory/thread (Gb) 0.1192092895507812E-04 Overlap of perturbed states: 0.123364589638891 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2745313600272073 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -208.98430965 # PT2 -0.46219151 0.00000000 # rPT2 -0.41143500 0.00000000 # # E+PT2 -209.44650116 0.00000000 # E+rPT2 -209.39574465 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 5.420574251730243E-003 E = -208.984309650740 Variance = 1.83951895226730 +/- 0.000000000000000E+000 PT norm = 0.351232956367837 +/- 0.000000000000000E+000 PT2 = -0.462191506371670 +/- 0.000000000000000E+000 rPT2 = -0.411434996825246 +/- 0.000000000000000E+000 E+PT2 = -209.446501157111 +/- 0.000000000000000E+000 E+rPT2 = -209.395744647565 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.275575866652 Ven = -810.191168859190 Vee = 230.946407076550 Vecp = 0.000000000000000E+000 T = 208.984876265249 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4372 -209.51380699 -0.4560 -209.55054309 -0.4788 -209.55755494 -0.5048 -209.54852114 -0.5323 -209.52819815 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.284348 GB ] [ VIRT MEM : 11.990402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.672917 s ] [ CPU TIME: 1002.524020 s ] <<<<< .. * Energy of state 1 -209.0223874061400 * S^2 of state 1 0.1077543550025929E-01 * Saved determinants 160 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.284557 GB ] [ VIRT MEM : 11.990402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.171087 s ] [ CPU TIME: 1037.048357 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 89 * Number of unique alpha determinants 89 .. >>>>> [ RES MEM : 1.284557 GB ] [ VIRT MEM : 11.990402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.171677 s ] [ CPU TIME: 1037.125556 s ] <<<<< .. * Number of selectors 160 * pt2_n_tasks_max 1 * PT2 Energy denominator -209.0223874061400 * Estimated memory/thread (Gb) 0.2384185791015625E-04 Overlap of perturbed states: 0.110786035780184 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3367141222245423 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -209.02238741 # PT2 -0.42399667 0.00000000 # rPT2 -0.38170868 0.00000000 # # E+PT2 -209.44638408 0.00000000 # E+rPT2 -209.40409609 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 1.077543550025929E-002 E = -209.022387406140 Variance = 1.72500783239942 +/- 0.000000000000000E+000 PT norm = 0.332845363164614 +/- 0.000000000000000E+000 PT2 = -0.423996674751429 +/- 0.000000000000000E+000 rPT2 = -0.381708682945069 +/- 0.000000000000000E+000 E+PT2 = -209.446384080891 +/- 0.000000000000000E+000 E+rPT2 = -209.404096089085 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.275575866652 Ven = -810.221088925499 Vee = 230.902097925799 Vecp = 0.000000000000000E+000 T = 209.021027726908 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4114 -209.51133501 -0.4372 -209.51239888 -0.4560 -209.53106582 -0.4788 -209.54044531 -0.5048 -209.53934658 -0.5323 -209.52764022 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.293861 GB ] [ VIRT MEM : 12.203869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.929978 s ] [ CPU TIME: 1130.805727 s ] <<<<< .. * Energy of state 1 -209.0706041350746 * S^2 of state 1 0.1615583543225290E-01 * Saved determinants 320 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.294014 GB ] [ VIRT MEM : 12.203869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.205466 s ] [ CPU TIME: 1165.649696 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 135 * Number of unique alpha determinants 136 .. >>>>> [ RES MEM : 1.294014 GB ] [ VIRT MEM : 12.203869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.206183 s ] [ CPU TIME: 1165.742902 s ] <<<<< .. * Number of selectors 320 * pt2_n_tasks_max 1 * PT2 Energy denominator -209.0706041350746 * Estimated memory/thread (Gb) 0.4768371582031250E-04 Overlap of perturbed states: 9.508135564339690E-002 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4130206483073046 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -209.07060414 # PT2 -0.37661175 0.00000000 # rPT2 -0.34391212 0.00000000 # # E+PT2 -209.44721588 0.00000000 # E+rPT2 -209.41451625 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 1.615583543225290E-002 E = -209.070604135075 Variance = 1.59176499809381 +/- 0.000000000000000E+000 PT norm = 0.308352648186126 +/- 0.000000000000000E+000 PT2 = -0.376611748104023 +/- 0.000000000000000E+000 rPT2 = -0.343912117728231 +/- 0.000000000000000E+000 E+PT2 = -209.447215883179 +/- 0.000000000000000E+000 E+rPT2 = -209.414516252803 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.275575866652 Ven = -810.244635751437 Vee = 230.837346855112 Vecp = 0.000000000000000E+000 T = 209.061108894599 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3817 -209.50932965 -0.4114 -209.51011530 -0.4372 -209.51099417 -0.4560 -209.52127612 -0.4788 -209.52872778 -0.5048 -209.53045300 -0.5323 -209.52435012 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.313538 GB ] [ VIRT MEM : 12.737263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.381055 s ] [ CPU TIME: 1313.030031 s ] <<<<< .. * Energy of state 1 -209.1253270249951 * S^2 of state 1 0.1575037209668928E-01 * Saved determinants 640 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.313633 GB ] [ VIRT MEM : 12.737263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.493497 s ] [ CPU TIME: 1326.957649 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 199 * Number of unique alpha determinants 199 .. >>>>> [ RES MEM : 1.313633 GB ] [ VIRT MEM : 12.737263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.494249 s ] [ CPU TIME: 1327.057680 s ] <<<<< .. * Number of selectors 640 * pt2_n_tasks_max 1 * PT2 Energy denominator -209.1253270249951 * Estimated memory/thread (Gb) 0.9536743164062500E-04 Overlap of perturbed states: 8.017185592217584E-002 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4950216717981154 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -209.12532702 # PT2 -0.32694672 0.00000000 # rPT2 -0.30268028 0.00000000 # # E+PT2 -209.45227374 0.00000000 # E+rPT2 -209.42800730 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 1.575037209668928E-002 E = -209.125327024995 Variance = 1.43441747341557 +/- 0.000000000000000E+000 PT norm = 0.283146350713153 +/- 0.000000000000000E+000 PT2 = -0.326946717924976 +/- 0.000000000000000E+000 rPT2 = -0.302680278265398 +/- 0.000000000000000E+000 E+PT2 = -209.452273742920 +/- 0.000000000000000E+000 E+rPT2 = -209.428007303260 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.275575866652 Ven = -810.245159918563 Vee = 230.755329346997 Vecp = 0.000000000000000E+000 T = 209.088927679919 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3439 -209.52704424 -0.3817 -209.51937671 -0.4114 -209.51682656 -0.4372 -209.51579207 -0.4560 -209.52103890 -0.4788 -209.52565922 -0.5048 -209.52725912 =========== =================== * Number of unique alpha determinants 345 * Number of unique beta determinants 345 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 1.321877 GB ] [ VIRT MEM : 12.784210 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.005027 s ] [ CPU TIME: 1518.530553 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 1.321880 GB ] [ VIRT MEM : 12.784210 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.007189 s ] [ CPU TIME: 1518.810060 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.321880 GB ] [ VIRT MEM : 12.784210 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.007980 s ] [ CPU TIME: 1518.910847 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.321880 GB ] [ VIRT MEM : 12.784210 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.008753 s ] [ CPU TIME: 1519.011177 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 1.321880 GB ] [ VIRT MEM : 12.784210 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.010366 s ] [ CPU TIME: 1519.215046 s ] <<<<< .. .. >>>>> [ RES MEM : 1.321880 GB ] [ VIRT MEM : 12.784210 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.010610 s ] [ CPU TIME: 1519.247633 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) 0.3747351467609406E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -209.1253270250 0.015750 0.145E-01 1 -209.1806002084 0.016369 0.190E-03 2 -209.1812858106 0.017001 0.108E-04 3 -209.1813262557 0.017172 0.578E-06 4 -209.1813283799 0.017219 0.290E-07 5 -209.1813284938 0.017231 0.132E-08 6 -209.1813284993 0.017230 0.572E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.323475 GB ] [ VIRT MEM : 12.785267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.031879 s ] [ CPU TIME: 1521.958685 s ] <<<<< .. .. >>>>> [ RES MEM : 1.323475 GB ] [ VIRT MEM : 12.785267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.032143 s ] [ CPU TIME: 1521.995205 s ] <<<<< .. * Energy of state 1 -209.1813284993213 * S^2 of state 1 0.1723024932239006E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.323956 GB ] [ VIRT MEM : 12.785267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.177212 s ] [ CPU TIME: 1539.906385 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 49 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.324081 GB ] [ VIRT MEM : 12.785267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.185057 s ] [ CPU TIME: 1540.907846 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 * PT2 Energy denominator -209.1813284993213 .. >>>>> [ RES MEM : 1.324196 GB ] [ VIRT MEM : 12.785267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.187560 s ] [ CPU TIME: 1541.228849 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 49 .. >>>>> [ RES MEM : 1.324196 GB ] [ VIRT MEM : 12.785267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.193878 s ] [ CPU TIME: 1542.031551 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) 0.3322835117578506E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -209.458831 0.302E-03 1.274647 0.330E-02 0.065617 0.350E-04 1.1557 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 6.558776024232364E-002 ------- .. >>>>> [ RES MEM : 1.337803 GB ] [ VIRT MEM : 12.800907 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.665621 s ] [ CPU TIME: 1725.336417 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 49 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.337803 GB ] [ VIRT MEM : 12.800907 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.671907 s ] [ CPU TIME: 1726.138571 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5753286209771975 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -209.18132850 # PT2 -0.27742698 0.00006618 # rPT2 -0.26035113 0.00006211 # # E+PT2 -209.45875548 0.00006618 # E+rPT2 -209.44167963 0.00006211 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 1.723024932239006E-002 E = -209.181328499321 Variance = 1.27510869684672 +/- 6.367048568170558E-004 PT norm = 0.256101074270148 +/- 2.432640337617531E-005 PT2 = -0.277426981082057 +/- 6.618345324128811E-005 rPT2 = -0.260351133367905 +/- 6.210980991958601E-005 E+PT2 = -209.458755480403 +/- 6.618345324128811E-005 E+rPT2 = -209.441679632689 +/- 6.210980991958601E-005 ----- Energy components ================= State 1 --------- Vnn = 161.275575866652 Ven = -810.239980334428 Vee = 230.669448190555 Vecp = 0.000000000000000E+000 T = 209.113627777899 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3027 -209.52577314 -0.3439 -209.52633909 -0.3817 -209.52251178 -0.4114 -209.52031441 -0.4372 -209.51905557 -0.4560 -209.52195058 -0.4788 -209.52485326 =========== =================== * Number of unique alpha determinants 619 * Number of unique beta determinants 619 .. >>>>> [ RES MEM : 1.341793 GB ] [ VIRT MEM : 12.800907 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.750768 s ] [ CPU TIME: 1736.165154 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) 0.6978467106819153E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -209.1813284993 0.017230 0.144E-01 1 -209.2342551640 0.016316 0.251E-03 2 -209.2352077907 0.016856 0.263E-04 3 -209.2352682758 0.016803 0.166E-05 4 -209.2352727648 0.016783 0.695E-07 5 -209.2352730153 0.016780 0.420E-08 6 -209.2352730328 0.016779 0.329E-09 7 -209.2352730342 0.016778 0.237E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.344929 GB ] [ VIRT MEM : 12.802132 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.777752 s ] [ CPU TIME: 1739.614570 s ] <<<<< .. .. >>>>> [ RES MEM : 1.344929 GB ] [ VIRT MEM : 12.802132 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.778038 s ] [ CPU TIME: 1739.653619 s ] <<<<< .. * Energy of state 1 -209.2352730342031 * S^2 of state 1 0.1677816147464440E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.344986 GB ] [ VIRT MEM : 12.802132 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.007112 s ] [ CPU TIME: 1768.036039 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 63 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.344986 GB ] [ VIRT MEM : 12.802132 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.012864 s ] [ CPU TIME: 1768.768940 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 * PT2 Energy denominator -209.2352730342031 .. >>>>> [ RES MEM : 1.345047 GB ] [ VIRT MEM : 12.802132 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.014759 s ] [ CPU TIME: 1769.013983 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 63 .. >>>>> [ RES MEM : 1.345047 GB ] [ VIRT MEM : 12.802132 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.019783 s ] [ CPU TIME: 1769.654462 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) 0.5778240114450454E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -209.468596 0.419E-03 1.138842 0.233E-02 0.052321 0.886E-04 2.1573 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 5.231327850444308E-002 ------- .. >>>>> [ RES MEM : 1.402843 GB ] [ VIRT MEM : 12.860794 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.494361 s ] [ CPU TIME: 2081.999481 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 63 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.402843 GB ] [ VIRT MEM : 12.860794 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.500243 s ] [ CPU TIME: 2082.755061 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6471326113108190 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -209.23527303 # PT2 -0.23334203 0.00005277 # rPT2 -0.22174198 0.00005014 # # E+PT2 -209.46861506 0.00005277 # E+rPT2 -209.45701501 0.00005014 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 1.677816147464440E-002 E = -209.235273034203 Variance = 1.13958927888333 +/- 5.595087457792456E-004 PT norm = 0.228720962101079 +/- 1.537713840173243E-005 PT2 = -0.233342030596600 +/- 5.276537150784298E-005 rPT2 = -0.221741980608881 +/- 5.014226522241893E-005 E+PT2 = -209.468615064800 +/- 5.276537150784298E-005 E+rPT2 = -209.457015014812 +/- 5.014226522241893E-005 ----- Energy components ================= State 1 --------- Vnn = 161.275575866652 Ven = -810.251926310041 Vee = 230.599810369795 Vecp = 0.000000000000000E+000 T = 209.141267039391 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2604 -209.54508993 -0.3027 -209.53583813 -0.3439 -209.53264936 -0.3817 -209.52865199 -0.4114 -209.52606752 -0.4372 -209.52437237 -0.4560 -209.52575688 =========== =================== * Number of unique alpha determinants 1092 * Number of unique beta determinants 1092 .. >>>>> [ RES MEM : 1.403584 GB ] [ VIRT MEM : 12.860794 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.575565 s ] [ CPU TIME: 2092.338116 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) 0.1304702833294868E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -209.2352730342 0.016778 0.141E-01 1 -209.2912567279 0.014775 0.326E-03 2 -209.2924057189 0.015243 0.416E-04 3 -209.2924869788 0.015169 0.146E-05 4 -209.2924925903 0.015188 0.121E-06 5 -209.2924930663 0.015204 0.106E-07 6 -209.2924931068 0.015209 0.851E-09 7 -209.2924931100 0.015209 0.645E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.407475 GB ] [ VIRT MEM : 12.860794 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.620460 s ] [ CPU TIME: 2098.077889 s ] <<<<< .. .. >>>>> [ RES MEM : 1.406178 GB ] [ VIRT MEM : 12.856884 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.621008 s ] [ CPU TIME: 2098.151239 s ] <<<<< .. * Energy of state 1 -209.2924931100197 * S^2 of state 1 0.1520926288463708E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.406265 GB ] [ VIRT MEM : 12.856884 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.861083 s ] [ CPU TIME: 2126.941633 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 78 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.406357 GB ] [ VIRT MEM : 12.856884 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.867695 s ] [ CPU TIME: 2127.787284 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 * PT2 Energy denominator -209.2924931100197 .. >>>>> [ RES MEM : 1.406475 GB ] [ VIRT MEM : 12.856884 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.871639 s ] [ CPU TIME: 2128.292211 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 78 .. >>>>> [ RES MEM : 1.406475 GB ] [ VIRT MEM : 12.856884 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.875214 s ] [ CPU TIME: 2128.748263 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) 0.1068901136517525 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -209.481083 0.135E-03 0.995641 0.149E-02 0.039496 0.474E-04 3.8382 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 3.958559245152624E-002 ------- .. >>>>> [ RES MEM : 1.515015 GB ] [ VIRT MEM : 12.958691 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.025605 s ] [ CPU TIME: 2656.659942 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 78 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.515015 GB ] [ VIRT MEM : 12.958691 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.029508 s ] [ CPU TIME: 2657.165928 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7183579213950058 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -209.29249311 # PT2 -0.18906933 0.00008629 # rPT2 -0.18186990 0.00008301 # # E+PT2 -209.48156244 0.00008629 # E+rPT2 -209.47436301 0.00008301 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 1.520926288463708E-002 E = -209.292493110020 Variance = 0.997603046328081 +/- 6.904322144703424E-004 PT norm = 0.198961283800458 +/- 2.946808477502828E-005 PT2 = -0.189069325223722 +/- 8.629216348978351E-005 rPT2 = -0.181869897578961 +/- 8.300630954906884E-005 E+PT2 = -209.481562435243 +/- 8.629216348978351E-005 E+rPT2 = -209.474363007599 +/- 8.300630954906884E-005 ----- Energy components ================= State 1 --------- Vnn = 161.275575866652 Ven = -810.269490575336 Vee = 230.529368087431 Vecp = 0.000000000000000E+000 T = 209.172053511233 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2217 -209.55349300 -0.2604 -209.54987712 -0.3027 -209.54320982 -0.3439 -209.53925209 -0.3817 -209.53525173 -0.4114 -209.53245459 -0.4372 -209.53047434 =========== =================== * Number of unique alpha determinants 2026 * Number of unique beta determinants 2026 .. >>>>> [ RES MEM : 1.517998 GB ] [ VIRT MEM : 12.958691 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.127294 s ] [ CPU TIME: 2669.624998 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) 0.2512116357684135E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -209.2924931100 0.015209 0.119E-01 1 -209.3411456656 0.011353 0.302E-03 2 -209.3422328999 0.011643 0.390E-04 3 -209.3423124948 0.011606 0.185E-05 4 -209.3423196453 0.011604 0.189E-06 5 -209.3423204141 0.011608 0.196E-07 6 -209.3423204890 0.011609 0.171E-08 7 -209.3423204956 0.011609 0.175E-09 8 -209.3423204962 0.011609 0.178E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.527058 GB ] [ VIRT MEM : 12.970932 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.220975 s ] [ CPU TIME: 2681.594850 s ] <<<<< .. .. >>>>> [ RES MEM : 1.524044 GB ] [ VIRT MEM : 12.966038 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.221800 s ] [ CPU TIME: 2681.706814 s ] <<<<< .. * Energy of state 1 -209.3423204962093 * S^2 of state 1 0.1160867854397814E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.523190 GB ] [ VIRT MEM : 12.963585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.561059 s ] [ CPU TIME: 2721.347371 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 91 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.523190 GB ] [ VIRT MEM : 12.963585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.566077 s ] [ CPU TIME: 2721.990557 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * PT2 Energy denominator -209.3423204962093 .. >>>>> [ RES MEM : 1.519341 GB ] [ VIRT MEM : 12.962090 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.579148 s ] [ CPU TIME: 2723.664014 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 91 .. >>>>> [ RES MEM : 1.519341 GB ] [ VIRT MEM : 12.962090 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.581382 s ] [ CPU TIME: 2723.950092 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * Number of tasks 10545 * Number of fragmented tasks 305 * Number of threads for PT2 128 * Memory (Gb) 0.2051713496446609 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -209.494361 0.925E-04 0.876607 0.614E-03 0.029259 0.153E-04 3.7825 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.930132221750533E-002 ------- .. >>>>> [ RES MEM : 1.747967 GB ] [ VIRT MEM : 13.185745 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27.959148 s ] [ CPU TIME: 3277.340473 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 91 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.747967 GB ] [ VIRT MEM : 13.185745 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27.961360 s ] [ CPU TIME: 3277.626594 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7765056420462296 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -209.34232050 # PT2 -0.15218749 0.00010185 # rPT2 -0.14785514 0.00009895 # # E+PT2 -209.49450798 0.00010185 # E+rPT2 -209.49017563 0.00009895 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 1.160867854397814E-002 E = -209.342320496209 Variance = 0.876571639719644 +/- 9.662388489887146E-004 PT norm = 0.171176289881237 +/- 5.323626148488255E-005 PT2 = -0.152187488778433 +/- 1.018538997662455E-004 rPT2 = -0.147855137745829 +/- 9.895440486447020E-005 E+PT2 = -209.494507984988 +/- 1.018538997662455E-004 E+rPT2 = -209.490175633955 +/- 9.895440486447020E-005 ----- Energy components ================= State 1 --------- Vnn = 161.275575866652 Ven = -810.299529660221 Vee = 230.480695881338 Vecp = 0.000000000000000E+000 T = 209.200937416022 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1819 -209.55890986 -0.2217 -209.55627946 -0.2604 -209.55331034 -0.3027 -209.54822494 -0.3439 -209.54448150 -0.3817 -209.54078209 -0.4114 -209.53804014 =========== =================== * Number of unique alpha determinants 3883 * Number of unique beta determinants 3883 .. >>>>> [ RES MEM : 1.749207 GB ] [ VIRT MEM : 13.181835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.124119 s ] [ CPU TIME: 3298.329842 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) 0.4921169579029083E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -209.3423204962 0.011609 0.932E-02 1 -209.3820321339 0.007454 0.295E-03 2 -209.3830572054 0.007548 0.486E-04 3 -209.3831454315 0.007466 0.224E-05 4 -209.3831543457 0.007427 0.230E-06 5 -209.3831553450 0.007414 0.299E-07 6 -209.3831554674 0.007410 0.362E-08 7 -209.3831554824 0.007408 0.438E-09 8 -209.3831554843 0.007408 0.490E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.765190 GB ] [ VIRT MEM : 13.208221 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.335435 s ] [ CPU TIME: 3325.371015 s ] <<<<< .. .. >>>>> [ RES MEM : 1.756031 GB ] [ VIRT MEM : 13.192581 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.337147 s ] [ CPU TIME: 3325.594310 s ] <<<<< .. * Energy of state 1 -209.3831554842565 * S^2 of state 1 0.7408053824554163E-02 * Saved determinants 20480 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.757050 GB ] [ VIRT MEM : 13.192581 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.734426 s ] [ CPU TIME: 3371.102922 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.757050 GB ] [ VIRT MEM : 13.192581 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.740763 s ] [ CPU TIME: 3371.916228 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * PT2 Energy denominator -209.3831554842565 .. >>>>> [ RES MEM : 1.748623 GB ] [ VIRT MEM : 13.185570 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.746158 s ] [ CPU TIME: 3372.606989 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 .. >>>>> [ RES MEM : 1.744923 GB ] [ VIRT MEM : 13.181835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.747803 s ] [ CPU TIME: 3372.818344 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * Number of tasks 21216 * Number of fragmented tasks 368 * Number of threads for PT2 128 * Memory (Gb) 0.4016669973731041 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -209.506258 0.331E-03 0.774126 0.234E-02 0.021611 0.101E-03 5.1199 20 -209.506863 0.219E-03 0.777810 0.149E-02 0.021708 0.354E-04 6.1620 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.166374300145825E-002 ------- .. >>>>> [ RES MEM : 2.143627 GB ] [ VIRT MEM : 13.566776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35.716019 s ] [ CPU TIME: 4259.008251 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.143627 GB ] [ VIRT MEM : 13.566776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35.718038 s ] [ CPU TIME: 4259.269802 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8210980139978018 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -209.38315548 # PT2 -0.12344163 0.00023456 # rPT2 -0.12082412 0.00022958 # # E+PT2 -209.50659711 0.00023456 # E+rPT2 -209.50397961 0.00022958 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 7.408053824554163E-003 E = -209.383155484256 Variance = 0.776289116388598 +/- 1.757973913186753E-003 PT norm = 0.147186082906837 +/- 1.159524004930662E-004 PT2 = -0.123441627536449 +/- 2.345550243672939E-004 rPT2 = -0.120824124749500 +/- 2.295814312429398E-004 E+PT2 = -209.506597111793 +/- 2.345550243672939E-004 E+rPT2 = -209.503979609006 +/- 2.295814312429398E-004 ----- Energy components ================= State 1 --------- Vnn = 161.275575866652 Ven = -810.262007684544 Vee = 230.402466185286 Vecp = 0.000000000000000E+000 T = 209.200810148350 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1479 -209.56568108 -0.1819 -209.56223913 -0.2217 -209.55936189 -0.2604 -209.55656495 -0.3027 -209.55231544 -0.3439 -209.54886568 -0.3817 -209.54547693 =========== =================== * Number of unique alpha determinants 7519 * Number of unique beta determinants 7520 .. >>>>> [ RES MEM : 2.146763 GB ] [ VIRT MEM : 13.566776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35.887097 s ] [ CPU TIME: 4280.813164 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) 0.9698859229683876E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -209.3831554843 0.007408 0.646E-02 1 -209.4123239915 0.004839 0.259E-03 2 -209.4130457470 0.004919 0.518E-04 3 -209.4131213649 0.004908 0.224E-05 4 -209.4131297062 0.004899 0.254E-06 5 -209.4131308055 0.004896 0.380E-07 6 -209.4131309755 0.004895 0.596E-08 7 -209.4131310020 0.004893 0.895E-09 8 -209.4131310058 0.004893 0.126E-09 9 -209.4131310063 0.004892 0.159E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.179401 GB ] [ VIRT MEM : 13.620499 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36.523006 s ] [ CPU TIME: 4362.194673 s ] <<<<< .. .. >>>>> [ RES MEM : 2.159245 GB ] [ VIRT MEM : 13.588264 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36.526269 s ] [ CPU TIME: 4362.619834 s ] <<<<< .. * Energy of state 1 -209.4131310063408 * S^2 of state 1 0.4892445681053111E-02 * Saved determinants 40960 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.139854 GB ] [ VIRT MEM : 13.567657 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36.849857 s ] [ CPU TIME: 4394.962930 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.139854 GB ] [ VIRT MEM : 13.567657 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36.858975 s ] [ CPU TIME: 4396.135077 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * PT2 Energy denominator -209.4131310063408 .. >>>>> [ RES MEM : 2.140686 GB ] [ VIRT MEM : 13.567657 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36.866732 s ] [ CPU TIME: 4397.127883 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.140686 GB ] [ VIRT MEM : 13.567657 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36.868030 s ] [ CPU TIME: 4397.297109 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * Number of tasks 47076 * Number of fragmented tasks 5105 * Number of threads for PT2 128 * Memory (Gb) 0.7946577563881874 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -209.516559 0.928E-03 0.702849 0.842E-02 0.016559 0.115E-03 6.7375 18 -209.516449 0.230E-03 0.698983 0.225E-02 0.016594 0.286E-04 7.8504 22 -209.516672 0.234E-03 0.701628 0.233E-02 0.016609 0.266E-04 8.9655 27 -209.516765 0.183E-03 0.702533 0.175E-02 0.016619 0.222E-04 10.2628 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.662323754749506E-002 ------- .. >>>>> [ RES MEM : 2.865562 GB ] [ VIRT MEM : 14.277515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.784891 s ] [ CPU TIME: 5786.948676 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.865562 GB ] [ VIRT MEM : 14.277515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.786268 s ] [ CPU TIME: 5787.130772 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8514333751110793 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -209.41313101 # PT2 -0.10368770 0.00017872 # rPT2 -0.10199226 0.00017580 # # E+PT2 -209.51681871 0.00017872 # E+rPT2 -209.51512327 0.00017580 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 4.892445681053111E-003 E = -209.413131006341 Variance = 0.703118716869993 +/- 1.727852944321950E-003 PT norm = 0.128931134903463 +/- 8.138141409636279E-005 PT2 = -0.103687703593910 +/- 1.787239797497560E-004 rPT2 = -0.101992261994764 +/- 1.758015881880786E-004 E+PT2 = -209.516818709935 +/- 1.787239797497560E-004 E+rPT2 = -209.515123268336 +/- 1.758015881880786E-004 ----- Energy components ================= State 1 --------- Vnn = 161.275575866652 Ven = -810.268752587175 Vee = 230.364123309961 Vecp = 0.000000000000000E+000 T = 209.215922404221 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1208 -209.57547667 -0.1479 -209.57001729 -0.1819 -209.56595728 -0.2217 -209.56271854 -0.2604 -209.55986847 -0.3027 -209.55602132 -0.3439 -209.55276897 =========== =================== * Number of unique alpha determinants 14256 * Number of unique beta determinants 14257 .. >>>>> [ RES MEM : 2.871246 GB ] [ VIRT MEM : 14.277515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48.232533 s ] [ CPU TIME: 5843.970151 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) 0.1897237077355385 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -209.4131310063 0.004892 0.435E-02 1 -209.4346331306 0.003454 0.243E-03 2 -209.4352096712 0.003559 0.458E-04 3 -209.4352799074 0.003574 0.223E-05 4 -209.4352881585 0.003571 0.235E-06 5 -209.4352891468 0.003572 0.276E-07 6 -209.4352892652 0.003573 0.375E-08 7 -209.4352892825 0.003572 0.618E-09 8 -209.4352892853 0.003572 0.110E-09 9 -209.4352892858 0.003572 0.183E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.967205 GB ] [ VIRT MEM : 14.384949 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49.867346 s ] [ CPU TIME: 6052.446823 s ] <<<<< .. .. >>>>> [ RES MEM : 2.926899 GB ] [ VIRT MEM : 14.320488 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49.872928 s ] [ CPU TIME: 6053.161787 s ] <<<<< .. * Energy of state 1 -209.4352892857749 * S^2 of state 1 0.3572004337585993E-02 * Saved determinants 81920 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.887104 GB ] [ VIRT MEM : 14.277515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.531707 s ] [ CPU TIME: 6116.216279 s ] <<<<< .. * Number of generators 81916 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.887104 GB ] [ VIRT MEM : 14.277515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.547624 s ] [ CPU TIME: 6118.254076 s ] <<<<< .. * Number of selectors 81916 * pt2_n_tasks_max 9 * PT2 Energy denominator -209.4352892857749 .. >>>>> [ RES MEM : 2.900986 GB ] [ VIRT MEM : 14.291031 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.567232 s ] [ CPU TIME: 6120.764763 s ] <<<<< .. * Number of generators 81916 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.900986 GB ] [ VIRT MEM : 14.291031 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.568795 s ] [ CPU TIME: 6120.968146 s ] <<<<< .. * Number of selectors 81916 * pt2_n_tasks_max 9 * Number of tasks 96392 * Number of fragmented tasks 6194 * Number of threads for PT2 128 * Memory (Gb) 1.580639136284590 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -209.523249 0.146E-02 0.625122 0.158E-01 0.013210 0.120E-03 7.2649 4 -209.523678 0.111E-02 0.628385 0.113E-01 0.013266 0.107E-03 8.9775 5 -209.523859 0.799E-03 0.629928 0.826E-02 0.013290 0.767E-04 10.4848 6 -209.524174 0.613E-03 0.633524 0.684E-02 0.013308 0.550E-04 11.7957 7 -209.524144 0.514E-03 0.633799 0.573E-02 0.013297 0.476E-04 12.8176 8 -209.523902 0.509E-03 0.630915 0.577E-02 0.013282 0.438E-04 14.3329 9 -209.524290 0.722E-03 0.634621 0.668E-02 0.013320 0.822E-04 15.6007 12 -209.524570 0.559E-03 0.637368 0.532E-02 0.013350 0.612E-04 17.3388 14 -209.524552 0.472E-03 0.637874 0.438E-02 0.013335 0.525E-04 19.0383 17 -209.524850 0.390E-03 0.640422 0.361E-02 0.013369 0.442E-04 20.4303 19 -209.524743 0.295E-03 0.639925 0.287E-02 0.013352 0.322E-04 22.2364 21 -209.524719 0.240E-03 0.639812 0.221E-02 0.013349 0.299E-04 23.4084 23 -209.524637 0.228E-03 0.639325 0.210E-02 0.013336 0.287E-04 24.6905 26 -209.524560 0.218E-03 0.638711 0.201E-02 0.013328 0.270E-04 26.0178 27 -209.524588 0.212E-03 0.639206 0.199E-02 0.013327 0.259E-04 27.0414 29 -209.524616 0.217E-03 0.639358 0.204E-02 0.013332 0.260E-04 28.7601 31 -209.524633 0.196E-03 0.639800 0.178E-02 0.013330 0.245E-04 29.9684 33 -209.524722 0.180E-03 0.640437 0.165E-02 0.013342 0.223E-04 31.3112 35 -209.524845 0.186E-03 0.641579 0.168E-02 0.013355 0.231E-04 32.4960 38 -209.524939 0.184E-03 0.642145 0.166E-02 0.013369 0.227E-04 33.7178 41 -209.524949 0.194E-03 0.641932 0.176E-02 0.013376 0.237E-04 35.2012 43 -209.525009 0.170E-03 0.642403 0.157E-02 0.013383 0.208E-04 36.7494 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.337780307589318E-002 ------- .. >>>>> [ RES MEM : 4.265945 GB ] [ VIRT MEM : 15.646751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88.305514 s ] [ CPU TIME: 10935.538960 s ] <<<<< .. * Number of generators 81916 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.265945 GB ] [ VIRT MEM : 15.646751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88.307665 s ] [ CPU TIME: 10935.818156 s ] <<<<< .. * Number of selectors 81916 * pt2_n_tasks_max 9 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8727190956736729 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -209.43528929 # PT2 -0.08966356 0.00016505 # rPT2 -0.08847989 0.00016287 # # E+PT2 -209.52495284 0.00016505 # E+rPT2 -209.52376918 0.00016287 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 3.572004337585993E-003 E = -209.435289285775 Variance = 0.641839896160384 +/- 1.535657651502983E-003 PT norm = 0.115662453181200 +/- 8.661252008297674E-005 PT2 = -8.966355795423045E-002 +/- 1.650450716239730E-004 rPT2 = -8.847989139102491E-002 +/- 1.628662786208793E-004 E+PT2 = -209.524952843729 +/- 1.650450716239730E-004 E+rPT2 = -209.523769177166 +/- 1.628662786208793E-004 ----- Energy components ================= State 1 --------- Vnn = 161.275575866652 Ven = -810.279673057763 Vee = 230.327208835164 Vecp = 0.000000000000000E+000 T = 209.241599070172 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1020 -209.58038316 -0.1208 -209.57764682 -0.1479 -209.57298655 -0.1819 -209.56893576 -0.2217 -209.56559497 -0.2604 -209.56274198 -0.3027 -209.55916584 =========== =================== * Number of unique alpha determinants 25732 * Number of unique beta determinants 25735 .. >>>>> [ RES MEM : 4.140205 GB ] [ VIRT MEM : 15.516964 GB ] <<<<< .. .. >>>>> [ WALL TIME: 89.104030 s ] [ CPU TIME: 11037.664749 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) 0.3647170662879944 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -209.4352892858 0.003572 0.300E-02 1 -209.4518387601 0.002668 0.219E-03 2 -209.4523079520 0.002746 0.336E-04 3 -209.4523739516 0.002760 0.306E-05 4 -209.4523845473 0.002757 0.347E-06 5 -209.4523862159 0.002759 0.551E-07 6 -209.4523864809 0.002759 0.973E-08 7 -209.4523865279 0.002759 0.167E-08 8 -209.4523865355 0.002759 0.274E-09 9 -209.4523865367 0.002759 0.448E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.283752 GB ] [ VIRT MEM : 15.724934 GB ] <<<<< .. .. >>>>> [ WALL TIME: 95.603062 s ] [ CPU TIME: 11869.966371 s ] <<<<< .. .. >>>>> [ RES MEM : 4.125027 GB ] [ VIRT MEM : 15.510078 GB ] <<<<< .. .. >>>>> [ WALL TIME: 95.621725 s ] [ CPU TIME: 11872.374482 s ] <<<<< .. * Energy of state 1 -209.4523865367154 * S^2 of state 1 0.2759117149240238E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.118214 GB ] [ VIRT MEM : 15.510078 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96.598032 s ] [ CPU TIME: 11939.102646 s ] <<<<< .. * Number of generators 163836 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.118641 GB ] [ VIRT MEM : 15.510078 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96.636215 s ] [ CPU TIME: 11943.992204 s ] <<<<< .. * Number of selectors 163836 * pt2_n_tasks_max 17 * PT2 Energy denominator -209.4523865367154 .. >>>>> [ RES MEM : 4.127953 GB ] [ VIRT MEM : 15.518822 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96.670714 s ] [ CPU TIME: 11948.404935 s ] <<<<< .. * Number of generators 163836 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.128166 GB ] [ VIRT MEM : 15.518822 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96.673430 s ] [ CPU TIME: 11948.753399 s ] <<<<< .. * Number of selectors 163836 * pt2_n_tasks_max 17 * Number of tasks 190139 * Number of fragmented tasks 7173 * Number of threads for PT2 128 * Memory (Gb) 3.152602172344923 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -209.531265 0.173E-02 0.587087 0.177E-01 0.011166 0.158E-03 18.1882 4 -209.531357 0.952E-03 0.586290 0.107E-01 0.011200 0.794E-04 22.1042 5 -209.531995 0.101E-02 0.592839 0.106E-01 0.011265 0.956E-04 25.7742 6 -209.531335 0.971E-03 0.587095 0.968E-02 0.011184 0.102E-03 29.2279 7 -209.531203 0.817E-03 0.585105 0.826E-02 0.011182 0.855E-04 31.9831 8 -209.531274 0.729E-03 0.586259 0.731E-02 0.011178 0.735E-04 35.7508 9 -209.531267 0.656E-03 0.585907 0.663E-02 0.011183 0.653E-04 38.6634 11 -209.531545 0.534E-03 0.588513 0.527E-02 0.011217 0.557E-04 40.9817 12 -209.531431 0.500E-03 0.587393 0.494E-02 0.011205 0.522E-04 42.8707 13 -209.531849 0.570E-03 0.591431 0.569E-02 0.011249 0.585E-04 44.4541 14 -209.531794 0.478E-03 0.591031 0.479E-02 0.011240 0.496E-04 46.4910 15 -209.531813 0.445E-03 0.591606 0.449E-02 0.011240 0.461E-04 48.1912 17 -209.531900 0.367E-03 0.592161 0.378E-02 0.011252 0.390E-04 49.4654 18 -209.532072 0.363E-03 0.593761 0.367E-02 0.011271 0.391E-04 51.4370 19 -209.531990 0.353E-03 0.592856 0.359E-02 0.011263 0.377E-04 53.9163 20 -209.531946 0.342E-03 0.592901 0.345E-02 0.011251 0.372E-04 56.1840 22 -209.531920 0.315E-03 0.592610 0.313E-02 0.011249 0.352E-04 57.7221 23 -209.531845 0.311E-03 0.591733 0.312E-02 0.011243 0.341E-04 58.7932 24 -209.531891 0.301E-03 0.592089 0.301E-02 0.011249 0.332E-04 60.2418 25 -209.531884 0.289E-03 0.592088 0.289E-02 0.011247 0.319E-04 61.3067 27 -209.532050 0.293E-03 0.593816 0.297E-02 0.011261 0.312E-04 64.2757 28 -209.532091 0.287E-03 0.594407 0.293E-02 0.011264 0.304E-04 66.0776 29 -209.532045 0.281E-03 0.593839 0.290E-02 0.011260 0.296E-04 67.8972 30 -209.532068 0.272E-03 0.594053 0.280E-02 0.011263 0.287E-04 69.8075 32 -209.532109 0.258E-03 0.594386 0.264E-02 0.011268 0.270E-04 72.0380 33 -209.532128 0.251E-03 0.594598 0.257E-02 0.011269 0.262E-04 73.1458 34 -209.532040 0.255E-03 0.593726 0.264E-02 0.011260 0.258E-04 74.7747 36 -209.531982 0.245E-03 0.593094 0.254E-02 0.011255 0.246E-04 76.8059 38 -209.532007 0.237E-03 0.593505 0.250E-02 0.011255 0.236E-04 78.1573 40 -209.531988 0.230E-03 0.593085 0.242E-02 0.011256 0.228E-04 79.6606 41 -209.531960 0.225E-03 0.592614 0.232E-02 0.011257 0.235E-04 80.9366 42 -209.532011 0.225E-03 0.593097 0.231E-02 0.011262 0.236E-04 82.3701 43 -209.532055 0.227E-03 0.593506 0.233E-02 0.011266 0.235E-04 83.8351 45 -209.531998 0.223E-03 0.592926 0.228E-02 0.011261 0.232E-04 85.2509 47 -209.531978 0.216E-03 0.592740 0.221E-02 0.011258 0.223E-04 87.0086 49 -209.531942 0.212E-03 0.592550 0.217E-02 0.011252 0.215E-04 88.0774 50 -209.531908 0.210E-03 0.592237 0.215E-02 0.011248 0.213E-04 89.4653 52 -209.531895 0.198E-03 0.592156 0.206E-02 0.011246 0.199E-04 90.9301 54 -209.531859 0.181E-03 0.591806 0.192E-02 0.011243 0.181E-04 92.3731 56 -209.531811 0.179E-03 0.591365 0.188E-02 0.011237 0.180E-04 93.6026 58 -209.531852 0.173E-03 0.591744 0.180E-02 0.011242 0.177E-04 94.9081 61 -209.531854 0.170E-03 0.591960 0.178E-02 0.011239 0.169E-04 96.0494 63 -209.531881 0.167E-03 0.592176 0.174E-02 0.011242 0.167E-04 97.6822 67 -209.531933 0.168E-03 0.592645 0.176E-02 0.011248 0.167E-04 98.7862 69 -209.531884 0.168E-03 0.592163 0.174E-02 0.011243 0.170E-04 100.1392 71 -209.531860 0.165E-03 0.591953 0.170E-02 0.011240 0.168E-04 101.2337 74 -209.531809 0.151E-03 0.591359 0.158E-02 0.011237 0.150E-04 102.9313 76 -209.531767 0.150E-03 0.590961 0.157E-02 0.011232 0.150E-04 103.9918 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.123246156323502E-002 ------- .. >>>>> [ RES MEM : 4.194565 GB ] [ VIRT MEM : 15.543587 GB ] <<<<< .. .. >>>>> [ WALL TIME: 201.514097 s ] [ CPU TIME: 25327.997930 s ] <<<<< .. * Number of generators 163836 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.194565 GB ] [ VIRT MEM : 15.543587 GB ] <<<<< .. .. >>>>> [ WALL TIME: 201.523101 s ] [ CPU TIME: 25329.149776 s ] <<<<< .. * Number of selectors 163836 * pt2_n_tasks_max 17 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8882214020969462 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -209.45238654 # PT2 -0.07938057 0.00014960 # rPT2 -0.07849883 0.00014793 # # E+PT2 -209.53176710 0.00014960 # E+rPT2 -209.53088537 0.00014793 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 2.759117149240238E-003 E = -209.452386536715 Variance = 0.590960760202406 +/- 1.566686713027215E-003 PT norm = 0.105983307946275 +/- 7.071738901497619E-005 PT2 = -7.938056652094190E-002 +/- 1.495963505886896E-004 rPT2 = -7.849883141432167E-002 +/- 1.479346799819232E-004 E+PT2 = -209.531767103236 +/- 1.495963505886896E-004 E+rPT2 = -209.530885368130 +/- 1.479346799819232E-004 ----- Energy components ================= State 1 --------- Vnn = 161.275575866652 Ven = -810.264686623382 Vee = 230.280376173822 Vecp = 0.000000000000000E+000 T = 209.256348046192 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0885 -209.58685264 -0.1020 -209.58325219 -0.1208 -209.58008083 -0.1479 -209.57563891 -0.1819 -209.57159010 -0.2217 -209.56818847 -0.2604 -209.56533166 =========== =================== * Number of unique alpha determinants 44151 * Number of unique beta determinants 44148 .. >>>>> [ RES MEM : 4.255161 GB ] [ VIRT MEM : 15.605263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 203.534174 s ] [ CPU TIME: 25586.050219 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) 0.6908736228942871 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -209.4523865367 0.002759 0.222E-02 1 -209.4658926371 0.002374 0.234E-03 2 -209.4662675483 0.002457 0.305E-04 3 -209.4663308209 0.002487 0.274E-05 4 -209.4663423473 0.002492 0.407E-06 5 -209.4663445755 0.002496 0.819E-07 6 -209.4663449954 0.002498 0.152E-07 7 -209.4663450705 0.002498 0.250E-08 8 -209.4663450820 0.002498 0.397E-09 9 -209.4663450839 0.002498 0.635E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.131496 GB ] [ VIRT MEM : 15.595715 GB ] <<<<< .. .. >>>>> [ WALL TIME: 218.232373 s ] [ CPU TIME: 27467.376545 s ] <<<<< .. .. >>>>> [ RES MEM : 3.814186 GB ] [ VIRT MEM : 15.166016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 218.261610 s ] [ CPU TIME: 27471.117847 s ] <<<<< .. * Energy of state 1 -209.4663450838505 * S^2 of state 1 0.2498241432058046E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.757034 GB ] [ VIRT MEM : 15.114620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 220.319084 s ] [ CPU TIME: 27560.794638 s ] <<<<< .. * Number of generators 327676 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.686478 GB ] [ VIRT MEM : 15.033520 GB ] <<<<< .. .. >>>>> [ WALL TIME: 220.447163 s ] [ CPU TIME: 27577.188993 s ] <<<<< .. * Number of selectors 327676 * pt2_n_tasks_max 33 * PT2 Energy denominator -209.4663450838505 .. >>>>> [ RES MEM : 3.707649 GB ] [ VIRT MEM : 15.055969 GB ] <<<<< .. .. >>>>> [ WALL TIME: 220.554499 s ] [ CPU TIME: 27590.924923 s ] <<<<< .. * Number of generators 327676 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.707649 GB ] [ VIRT MEM : 15.055969 GB ] <<<<< .. .. >>>>> [ WALL TIME: 220.566143 s ] [ CPU TIME: 27592.416346 s ] <<<<< .. * Number of selectors 327676 * pt2_n_tasks_max 33 * Number of tasks 369968 * Number of fragmented tasks 7920 * Number of threads for PT2 128 * Memory (Gb) 6.296528244465589 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -209.536873 0.171E-02 0.538018 0.170E-01 0.009648 0.193E-03 42.6962 4 -209.537651 0.147E-02 0.544256 0.135E-01 0.009749 0.176E-03 52.5404 5 -209.537415 0.117E-02 0.542576 0.106E-01 0.009715 0.143E-03 59.3332 6 -209.537460 0.942E-03 0.543328 0.856E-02 0.009708 0.115E-03 66.8248 7 -209.537462 0.726E-03 0.542917 0.664E-02 0.009715 0.893E-04 72.0092 8 -209.537070 0.737E-03 0.539099 0.700E-02 0.009677 0.830E-04 80.0296 9 -209.536726 0.729E-03 0.536562 0.660E-02 0.009630 0.874E-04 87.4820 10 -209.536660 0.653E-03 0.536837 0.586E-02 0.009611 0.806E-04 89.0465 11 -209.537133 0.738E-03 0.540762 0.645E-02 0.009671 0.920E-04 91.3682 12 -209.537041 0.678E-03 0.539135 0.611E-02 0.009671 0.838E-04 95.9645 13 -209.536820 0.622E-03 0.537411 0.568E-02 0.009640 0.746E-04 98.4792 14 -209.536815 0.593E-03 0.537591 0.538E-02 0.009636 0.713E-04 101.7605 15 -209.537025 0.591E-03 0.539958 0.555E-02 0.009652 0.684E-04 104.8947 17 -209.536677 0.534E-03 0.537138 0.496E-02 0.009606 0.633E-04 106.8375 18 -209.536688 0.503E-03 0.537156 0.468E-02 0.009610 0.598E-04 109.6798 19 -209.536706 0.476E-03 0.537775 0.446E-02 0.009607 0.566E-04 115.0681 20 -209.536731 0.452E-03 0.537804 0.420E-02 0.009613 0.543E-04 120.0573 22 -209.536877 0.435E-03 0.539260 0.403E-02 0.009630 0.520E-04 122.9672 23 -209.536786 0.425E-03 0.538620 0.390E-02 0.009617 0.513E-04 124.7460 24 -209.536927 0.431E-03 0.539904 0.395E-02 0.009634 0.520E-04 127.7328 25 -209.537062 0.439E-03 0.541515 0.420E-02 0.009646 0.507E-04 129.0422 26 -209.537072 0.421E-03 0.541648 0.403E-02 0.009647 0.487E-04 130.4829 27 -209.537043 0.406E-03 0.541012 0.393E-02 0.009649 0.469E-04 136.6786 28 -209.537036 0.391E-03 0.540736 0.384E-02 0.009651 0.441E-04 140.0379 29 -209.537031 0.376E-03 0.540942 0.364E-02 0.009646 0.439E-04 143.7164 30 -209.537111 0.372E-03 0.541423 0.355E-02 0.009658 0.443E-04 146.9245 31 -209.537030 0.368E-03 0.540704 0.351E-02 0.009649 0.438E-04 148.5698 32 -209.537099 0.360E-03 0.541177 0.345E-02 0.009659 0.426E-04 151.1939 33 -209.537105 0.349E-03 0.541039 0.334E-02 0.009662 0.415E-04 153.0931 34 -209.537045 0.356E-03 0.540388 0.344E-02 0.009657 0.412E-04 156.0025 35 -209.537127 0.355E-03 0.541224 0.344E-02 0.009665 0.409E-04 158.0248 36 -209.537227 0.359E-03 0.542121 0.346E-02 0.009676 0.413E-04 159.8208 37 -209.537214 0.343E-03 0.541919 0.331E-02 0.009676 0.394E-04 161.2813 39 -209.537124 0.337E-03 0.541184 0.326E-02 0.009664 0.384E-04 163.2407 40 -209.537079 0.331E-03 0.540723 0.321E-02 0.009659 0.377E-04 165.1320 41 -209.537129 0.324E-03 0.541380 0.318E-02 0.009662 0.367E-04 167.6629 42 -209.537115 0.316E-03 0.541250 0.310E-02 0.009660 0.358E-04 170.2255 43 -209.537130 0.309E-03 0.541416 0.303E-02 0.009661 0.350E-04 172.9190 44 -209.537093 0.308E-03 0.540965 0.310E-02 0.009659 0.335E-04 173.9730 45 -209.537139 0.304E-03 0.541594 0.310E-02 0.009662 0.329E-04 175.3600 47 -209.537089 0.298E-03 0.541117 0.302E-02 0.009657 0.323E-04 178.2979 48 -209.537144 0.293E-03 0.541570 0.294E-02 0.009664 0.321E-04 179.3279 50 -209.537130 0.290E-03 0.541372 0.290E-02 0.009663 0.319E-04 181.8500 51 -209.537131 0.291E-03 0.541198 0.290E-02 0.009666 0.317E-04 183.5213 52 -209.537149 0.286E-03 0.541329 0.284E-02 0.009668 0.312E-04 184.5623 54 -209.537197 0.278E-03 0.541726 0.276E-02 0.009674 0.305E-04 186.8228 55 -209.537183 0.258E-03 0.541652 0.253E-02 0.009672 0.289E-04 187.9677 58 -209.537265 0.249E-03 0.542375 0.245E-02 0.009681 0.277E-04 190.4057 61 -209.537260 0.238E-03 0.542394 0.234E-02 0.009680 0.265E-04 192.3015 63 -209.537258 0.231E-03 0.542264 0.227E-02 0.009681 0.256E-04 194.8957 67 -209.537224 0.216E-03 0.541885 0.212E-02 0.009679 0.240E-04 196.6749 68 -209.537217 0.204E-03 0.541827 0.202E-02 0.009678 0.224E-04 198.1643 70 -209.537225 0.198E-03 0.541894 0.196E-02 0.009679 0.218E-04 199.4486 71 -209.537195 0.198E-03 0.541663 0.195E-02 0.009675 0.219E-04 200.9309 74 -209.537272 0.198E-03 0.542281 0.192E-02 0.009685 0.218E-04 203.5096 76 -209.537330 0.197E-03 0.542861 0.192E-02 0.009691 0.217E-04 204.7249 77 -209.537370 0.199E-03 0.543329 0.195E-02 0.009694 0.217E-04 206.2796 78 -209.537374 0.196E-03 0.543384 0.193E-02 0.009694 0.214E-04 207.4757 80 -209.537440 0.197E-03 0.544017 0.193E-02 0.009701 0.215E-04 209.3920 82 -209.537452 0.184E-03 0.544092 0.182E-02 0.009702 0.202E-04 210.6681 84 -209.537461 0.180E-03 0.544122 0.178E-02 0.009704 0.197E-04 212.4420 86 -209.537522 0.186E-03 0.544790 0.187E-02 0.009709 0.200E-04 215.0082 87 -209.537521 0.184E-03 0.544748 0.184E-02 0.009710 0.198E-04 216.2656 90 -209.537474 0.176E-03 0.544325 0.176E-02 0.009704 0.190E-04 217.6497 91 -209.537444 0.176E-03 0.544020 0.177E-02 0.009701 0.190E-04 219.1450 93 -209.537470 0.174E-03 0.544305 0.175E-02 0.009703 0.187E-04 220.6766 96 -209.537432 0.172E-03 0.544011 0.171E-02 0.009698 0.187E-04 222.5403 97 -209.537405 0.172E-03 0.543733 0.172E-02 0.009696 0.187E-04 223.5478 100 -209.537429 0.168E-03 0.543980 0.167E-02 0.009698 0.182E-04 224.8538 103 -209.537421 0.163E-03 0.543976 0.163E-02 0.009696 0.178E-04 227.4643 104 -209.537421 0.161E-03 0.543972 0.161E-02 0.009696 0.176E-04 228.9222 105 -209.537435 0.157E-03 0.544144 0.158E-02 0.009697 0.169E-04 230.1712 109 -209.537395 0.153E-03 0.543688 0.155E-02 0.009694 0.165E-04 231.3349 111 -209.537386 0.151E-03 0.543571 0.152E-02 0.009693 0.162E-04 233.1560 113 -209.537369 0.146E-03 0.543465 0.148E-02 0.009690 0.157E-04 235.2783 115 -209.537395 0.145E-03 0.543672 0.146E-02 0.009694 0.156E-04 237.2039 119 -209.537411 0.143E-03 0.543860 0.146E-02 0.009695 0.153E-04 238.5140 120 -209.537401 0.141E-03 0.543870 0.144E-02 0.009693 0.149E-04 240.0753 122 -209.537389 0.139E-03 0.543772 0.142E-02 0.009691 0.148E-04 241.6433 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 9.690935246961716E-003 ------- .. >>>>> [ RES MEM : 4.005749 GB ] [ VIRT MEM : 15.350964 GB ] <<<<< .. .. >>>>> [ WALL TIME: 463.948312 s ] [ CPU TIME: 58605.649802 s ] <<<<< .. * Number of generators 327676 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.005749 GB ] [ VIRT MEM : 15.350964 GB ] <<<<< .. .. >>>>> [ WALL TIME: 463.955894 s ] [ CPU TIME: 58606.619604 s ] <<<<< .. * Number of selectors 327676 * pt2_n_tasks_max 33 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9006319774253437 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -209.46634508 # PT2 -0.07104358 0.00013938 # rPT2 -0.07036171 0.00013805 # # E+PT2 -209.53738867 0.00013938 # E+rPT2 -209.53670680 0.00013805 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 2.498241432058046E-003 E = -209.466345083851 Variance = 0.543772443520622 +/- 1.424708999779604E-003 PT norm = 9.844254795037416E-002 +/- 7.492400749737763E-005 PT2 = -7.104358286312862E-002 +/- 1.393842448572119E-004 rPT2 = -7.036171206761599E-002 +/- 1.380464456909478E-004 E+PT2 = -209.537388666714 +/- 1.393842448572119E-004 E+rPT2 = -209.536706795918 +/- 1.380464456909478E-004 ----- Energy components ================= State 1 --------- Vnn = 161.275575866652 Ven = -810.252578168408 Vee = 230.238584681853 Vecp = 0.000000000000000E+000 T = 209.272072536053 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0785 -209.58704471 -0.0885 -209.58694297 -0.1020 -209.58456774 -0.1208 -209.58172599 -0.1479 -209.57764878 -0.1819 -209.57373240 -0.2217 -209.57036051 =========== =================== * Number of unique alpha determinants 74156 * Number of unique beta determinants 74165 .. >>>>> [ RES MEM : 3.388443 GB ] [ VIRT MEM : 14.723640 GB ] <<<<< .. .. >>>>> [ WALL TIME: 467.981627 s ] [ CPU TIME: 59121.829288 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) 1.307399503886700 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -209.4663450839 0.002498 0.178E-02 1 -209.4781201114 0.002358 0.187E-03 2 -209.4784211154 0.002454 0.203E-04 3 -209.4784709948 0.002494 0.227E-05 4 -209.4784813829 0.002504 0.405E-06 5 -209.4784837357 0.002509 0.931E-07 6 -209.4784842406 0.002511 0.190E-07 7 -209.4784843395 0.002511 0.340E-08 8 -209.4784843558 0.002511 0.572E-09 9 -209.4784843586 0.002511 0.103E-09 10 -209.4784843591 0.002511 0.201E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.118561 GB ] [ VIRT MEM : 15.658356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 504.827139 s ] [ CPU TIME: 63833.017029 s ] <<<<< .. .. >>>>> [ RES MEM : 3.454464 GB ] [ VIRT MEM : 14.798969 GB ] <<<<< .. .. >>>>> [ WALL TIME: 504.906342 s ] [ CPU TIME: 63843.152759 s ] <<<<< .. * Energy of state 1 -209.4784843591021 * S^2 of state 1 0.2510788395586418E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.426037 GB ] [ VIRT MEM : 14.783245 GB ] <<<<< .. .. >>>>> [ WALL TIME: 508.478169 s ] [ CPU TIME: 63941.316752 s ] <<<<< .. * Number of generators 655354 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.298641 GB ] [ VIRT MEM : 14.634602 GB ] <<<<< .. .. >>>>> [ WALL TIME: 508.781512 s ] [ CPU TIME: 63980.132571 s ] <<<<< .. * Number of selectors 655354 * pt2_n_tasks_max 66 * PT2 Energy denominator -209.4784843591021 .. >>>>> [ RES MEM : 3.315235 GB ] [ VIRT MEM : 14.655201 GB ] <<<<< .. .. >>>>> [ WALL TIME: 508.946470 s ] [ CPU TIME: 64001.253321 s ] <<<<< .. * Number of generators 655354 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.315235 GB ] [ VIRT MEM : 14.655201 GB ] <<<<< .. .. >>>>> [ WALL TIME: 508.955795 s ] [ CPU TIME: 64002.446379 s ] <<<<< .. * Number of selectors 655354 * pt2_n_tasks_max 66 * Number of tasks 737492 * Number of fragmented tasks 8544 * Number of threads for PT2 128 * Memory (Gb) 12.58444663725793 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -209.541171 0.142E-02 0.483053 0.130E-01 0.008415 0.165E-03 96.4664 4 -209.542359 0.171E-02 0.496952 0.180E-01 0.008526 0.182E-03 117.3727 5 -209.541718 0.146E-02 0.491351 0.149E-01 0.008446 0.159E-03 135.0199 6 -209.542389 0.137E-02 0.498331 0.141E-01 0.008511 0.145E-03 153.0986 7 -209.542126 0.117E-02 0.496039 0.120E-01 0.008484 0.124E-03 166.9997 8 -209.542556 0.110E-02 0.500334 0.111E-01 0.008524 0.117E-03 184.4803 9 -209.542691 0.963E-03 0.502413 0.990E-02 0.008523 0.100E-03 200.3589 10 -209.542469 0.902E-03 0.500645 0.912E-02 0.008491 0.972E-04 202.3717 11 -209.542541 0.802E-03 0.500548 0.816E-02 0.008511 0.867E-04 207.7013 12 -209.542484 0.742E-03 0.499281 0.772E-02 0.008516 0.778E-04 217.0144 13 -209.542363 0.692E-03 0.498262 0.716E-02 0.008502 0.730E-04 221.9930 14 -209.542305 0.643E-03 0.497625 0.665E-02 0.008498 0.676E-04 232.4342 15 -209.542138 0.621E-03 0.496012 0.640E-02 0.008480 0.654E-04 239.0931 16 -209.542195 0.590E-03 0.496589 0.603E-02 0.008483 0.630E-04 240.3835 17 -209.542282 0.560E-03 0.497526 0.574E-02 0.008492 0.597E-04 244.3430 18 -209.541963 0.588E-03 0.494437 0.592E-02 0.008458 0.631E-04 251.5899 19 -209.541955 0.556E-03 0.494363 0.560E-02 0.008458 0.596E-04 264.2395 20 -209.542110 0.547E-03 0.496034 0.557E-02 0.008472 0.578E-04 275.2761 21 -209.542019 0.528E-03 0.495440 0.532E-02 0.008460 0.564E-04 277.4826 22 -209.541843 0.534E-03 0.493798 0.534E-02 0.008439 0.576E-04 281.3486 23 -209.541907 0.521E-03 0.494153 0.517E-02 0.008451 0.567E-04 285.7688 24 -209.541820 0.506E-03 0.493053 0.507E-02 0.008445 0.546E-04 294.0249 25 -209.541737 0.493E-03 0.492372 0.491E-02 0.008435 0.535E-04 297.6712 26 -209.541684 0.473E-03 0.491697 0.475E-02 0.008431 0.511E-04 299.8320 27 -209.541700 0.455E-03 0.491679 0.457E-02 0.008435 0.493E-04 311.9130 28 -209.541813 0.453E-03 0.492779 0.454E-02 0.008447 0.490E-04 321.2140 29 -209.541877 0.459E-03 0.493330 0.463E-02 0.008455 0.486E-04 330.2867 30 -209.541985 0.449E-03 0.494597 0.453E-02 0.008464 0.473E-04 340.3799 31 -209.542043 0.448E-03 0.495227 0.453E-02 0.008469 0.470E-04 343.5352 32 -209.542096 0.437E-03 0.495794 0.442E-02 0.008473 0.457E-04 351.3585 33 -209.542120 0.421E-03 0.496076 0.425E-02 0.008475 0.444E-04 355.3844 34 -209.542075 0.411E-03 0.495629 0.415E-02 0.008470 0.433E-04 363.6253 35 -209.542078 0.399E-03 0.495593 0.402E-02 0.008472 0.421E-04 367.3306 36 -209.542120 0.381E-03 0.495735 0.384E-02 0.008481 0.407E-04 370.7103 37 -209.542118 0.371E-03 0.495565 0.374E-02 0.008483 0.396E-04 374.1949 38 -209.542120 0.360E-03 0.495399 0.365E-02 0.008485 0.385E-04 376.4124 39 -209.542075 0.353E-03 0.494948 0.359E-02 0.008481 0.378E-04 380.2031 40 -209.542071 0.357E-03 0.494896 0.358E-02 0.008481 0.388E-04 383.6481 41 -209.542072 0.343E-03 0.494996 0.343E-02 0.008479 0.376E-04 390.1786 42 -209.542103 0.336E-03 0.495338 0.336E-02 0.008481 0.368E-04 397.1194 43 -209.542075 0.330E-03 0.495107 0.329E-02 0.008478 0.361E-04 403.1279 44 -209.542076 0.317E-03 0.495170 0.319E-02 0.008476 0.337E-04 405.8128 45 -209.542060 0.310E-03 0.495018 0.312E-02 0.008475 0.330E-04 408.8192 46 -209.542040 0.304E-03 0.494794 0.306E-02 0.008473 0.323E-04 409.9104 47 -209.541994 0.294E-03 0.494600 0.298E-02 0.008464 0.311E-04 416.3871 48 -209.541930 0.282E-03 0.494146 0.288E-02 0.008455 0.298E-04 418.5208 49 -209.541889 0.279E-03 0.493780 0.284E-02 0.008451 0.295E-04 421.4097 50 -209.541908 0.272E-03 0.494069 0.276E-02 0.008450 0.290E-04 425.8641 51 -209.541867 0.270E-03 0.493659 0.274E-02 0.008446 0.288E-04 428.6688 52 -209.541892 0.266E-03 0.493878 0.270E-02 0.008449 0.284E-04 431.2210 53 -209.541908 0.259E-03 0.494096 0.265E-02 0.008450 0.275E-04 432.8546 54 -209.541929 0.255E-03 0.494352 0.261E-02 0.008451 0.270E-04 436.1266 55 -209.541946 0.251E-03 0.494519 0.257E-02 0.008453 0.265E-04 438.8248 56 -209.542003 0.245E-03 0.495149 0.252E-02 0.008458 0.258E-04 440.0989 58 -209.541963 0.239E-03 0.494611 0.246E-02 0.008457 0.250E-04 444.3021 60 -209.541999 0.226E-03 0.495032 0.234E-02 0.008459 0.235E-04 446.4522 61 -209.542014 0.223E-03 0.495270 0.232E-02 0.008459 0.231E-04 449.8895 62 -209.541995 0.220E-03 0.495087 0.228E-02 0.008457 0.228E-04 451.9559 63 -209.542068 0.228E-03 0.495881 0.239E-02 0.008464 0.234E-04 456.0908 65 -209.542006 0.226E-03 0.495250 0.235E-02 0.008457 0.232E-04 458.1028 67 -209.542096 0.223E-03 0.496157 0.229E-02 0.008466 0.235E-04 460.1579 68 -209.542119 0.220E-03 0.496454 0.227E-02 0.008468 0.232E-04 462.1616 69 -209.542127 0.217E-03 0.496599 0.225E-02 0.008468 0.229E-04 465.6389 71 -209.542144 0.217E-03 0.496795 0.226E-02 0.008469 0.223E-04 469.6083 73 -209.542126 0.215E-03 0.496614 0.223E-02 0.008468 0.221E-04 471.4251 74 -209.542130 0.212E-03 0.496618 0.220E-02 0.008469 0.218E-04 474.8041 75 -209.542138 0.209E-03 0.496737 0.218E-02 0.008469 0.215E-04 476.8750 76 -209.542107 0.209E-03 0.496430 0.217E-02 0.008466 0.215E-04 478.6833 77 -209.542080 0.211E-03 0.496194 0.219E-02 0.008463 0.216E-04 483.0956 78 -209.542125 0.213E-03 0.496664 0.222E-02 0.008467 0.218E-04 485.6700 80 -209.542141 0.210E-03 0.496862 0.218E-02 0.008468 0.215E-04 489.0516 81 -209.542138 0.207E-03 0.496870 0.215E-02 0.008468 0.212E-04 490.5209 82 -209.542123 0.205E-03 0.496708 0.213E-02 0.008466 0.210E-04 493.2747 84 -209.542106 0.203E-03 0.496371 0.212E-02 0.008467 0.204E-04 497.8481 85 -209.542118 0.201E-03 0.496434 0.210E-02 0.008469 0.202E-04 499.6284 86 -209.542142 0.200E-03 0.496586 0.208E-02 0.008472 0.203E-04 502.0774 87 -209.542138 0.198E-03 0.496557 0.206E-02 0.008471 0.201E-04 505.7753 89 -209.542190 0.197E-03 0.497087 0.206E-02 0.008477 0.200E-04 508.2707 91 -209.542218 0.196E-03 0.497376 0.204E-02 0.008480 0.200E-04 512.8698 92 -209.542234 0.195E-03 0.497592 0.203E-02 0.008481 0.198E-04 514.3683 93 -209.542256 0.191E-03 0.497870 0.200E-02 0.008482 0.193E-04 516.8643 95 -209.542289 0.188E-03 0.498211 0.197E-02 0.008485 0.190E-04 520.5950 97 -209.542256 0.186E-03 0.497932 0.194E-02 0.008481 0.189E-04 524.6962 100 -209.542263 0.182E-03 0.498052 0.190E-02 0.008481 0.185E-04 526.9352 103 -209.542358 0.184E-03 0.499078 0.196E-02 0.008490 0.183E-04 531.1812 104 -209.542361 0.182E-03 0.499104 0.194E-02 0.008491 0.181E-04 534.7127 105 -209.542348 0.181E-03 0.498962 0.193E-02 0.008490 0.180E-04 537.9236 107 -209.542343 0.178E-03 0.498911 0.189E-02 0.008489 0.176E-04 539.1043 109 -209.542345 0.176E-03 0.498914 0.186E-02 0.008490 0.174E-04 540.5585 110 -209.542351 0.174E-03 0.498959 0.185E-02 0.008491 0.173E-04 543.9182 111 -209.542334 0.173E-03 0.498798 0.184E-02 0.008489 0.172E-04 545.3745 112 -209.542325 0.172E-03 0.498684 0.183E-02 0.008488 0.171E-04 546.5102 113 -209.542336 0.171E-03 0.498808 0.181E-02 0.008489 0.170E-04 549.8465 114 -209.542377 0.166E-03 0.499189 0.177E-02 0.008493 0.165E-04 553.3278 115 -209.542363 0.165E-03 0.499015 0.176E-02 0.008492 0.164E-04 555.5100 118 -209.542351 0.161E-03 0.498891 0.172E-02 0.008491 0.160E-04 556.7776 119 -209.542340 0.160E-03 0.498796 0.171E-02 0.008490 0.159E-04 557.9461 120 -209.542344 0.159E-03 0.498851 0.169E-02 0.008490 0.158E-04 561.4587 122 -209.542344 0.158E-03 0.498868 0.167E-02 0.008490 0.156E-04 564.2362 123 -209.542350 0.156E-03 0.498931 0.165E-02 0.008490 0.155E-04 568.1103 124 -209.542368 0.156E-03 0.499121 0.165E-02 0.008492 0.155E-04 571.1327 125 -209.542360 0.155E-03 0.499044 0.164E-02 0.008491 0.153E-04 574.9767 126 -209.542355 0.154E-03 0.498980 0.163E-02 0.008491 0.152E-04 577.2317 127 -209.542362 0.153E-03 0.499064 0.162E-02 0.008491 0.151E-04 578.5479 128 -209.542368 0.152E-03 0.499104 0.161E-02 0.008492 0.150E-04 581.5698 131 -209.542372 0.149E-03 0.499161 0.158E-02 0.008492 0.149E-04 584.3018 132 -209.542380 0.148E-03 0.499241 0.157E-02 0.008493 0.148E-04 585.5037 134 -209.542397 0.147E-03 0.499396 0.155E-02 0.008495 0.147E-04 587.3333 135 -209.542405 0.146E-03 0.499484 0.154E-02 0.008496 0.146E-04 589.7524 136 -209.542404 0.145E-03 0.499472 0.153E-02 0.008496 0.145E-04 590.8594 137 -209.542399 0.144E-03 0.499448 0.152E-02 0.008495 0.144E-04 594.7799 138 -209.542360 0.143E-03 0.499086 0.150E-02 0.008491 0.144E-04 597.0821 139 -209.542386 0.144E-03 0.499309 0.151E-02 0.008494 0.147E-04 598.7026 141 -209.542384 0.143E-03 0.499291 0.149E-02 0.008493 0.145E-04 600.7124 142 -209.542364 0.143E-03 0.499061 0.150E-02 0.008492 0.145E-04 603.2288 143 -209.542365 0.143E-03 0.499074 0.150E-02 0.008492 0.144E-04 606.3342 145 -209.542327 0.143E-03 0.498678 0.151E-02 0.008488 0.145E-04 608.3334 147 -209.542336 0.142E-03 0.498755 0.149E-02 0.008489 0.143E-04 612.8597 148 -209.542336 0.141E-03 0.498757 0.148E-02 0.008489 0.142E-04 614.2879 149 -209.542325 0.141E-03 0.498643 0.147E-02 0.008488 0.142E-04 617.4164 151 -209.542338 0.140E-03 0.498826 0.147E-02 0.008488 0.141E-04 619.9380 152 -209.542320 0.140E-03 0.498624 0.147E-02 0.008487 0.141E-04 622.8732 153 -209.542315 0.139E-03 0.498610 0.146E-02 0.008486 0.140E-04 625.3997 154 -209.542330 0.139E-03 0.498743 0.146E-02 0.008487 0.140E-04 627.8981 155 -209.542326 0.138E-03 0.498738 0.145E-02 0.008487 0.140E-04 630.9964 156 -209.542320 0.138E-03 0.498698 0.144E-02 0.008486 0.139E-04 632.5510 157 -209.542332 0.137E-03 0.498816 0.144E-02 0.008487 0.139E-04 633.8041 158 -209.542338 0.136E-03 0.498856 0.143E-02 0.008488 0.138E-04 637.9231 160 -209.542360 0.137E-03 0.499047 0.144E-02 0.008490 0.138E-04 639.8961 162 -209.542353 0.136E-03 0.498969 0.142E-02 0.008489 0.137E-04 642.2679 163 -209.542366 0.136E-03 0.499101 0.142E-02 0.008491 0.137E-04 645.0030 165 -209.542381 0.135E-03 0.499218 0.141E-02 0.008493 0.136E-04 647.7436 167 -209.542374 0.134E-03 0.499172 0.140E-02 0.008492 0.136E-04 649.4028 168 -209.542364 0.134E-03 0.499055 0.140E-02 0.008491 0.135E-04 651.7322 169 -209.542354 0.133E-03 0.498965 0.139E-02 0.008490 0.135E-04 654.1494 170 -209.542352 0.133E-03 0.498935 0.138E-02 0.008490 0.134E-04 657.7128 171 -209.542355 0.132E-03 0.499006 0.138E-02 0.008490 0.134E-04 659.5655 172 -209.542346 0.131E-03 0.498909 0.137E-02 0.008489 0.133E-04 662.1516 173 -209.542349 0.131E-03 0.498957 0.136E-02 0.008489 0.132E-04 663.5286 174 -209.542365 0.131E-03 0.499104 0.136E-02 0.008491 0.133E-04 665.5211 175 -209.542365 0.130E-03 0.499104 0.136E-02 0.008491 0.132E-04 667.9109 176 -209.542369 0.130E-03 0.499146 0.135E-02 0.008491 0.131E-04 669.3552 177 -209.542384 0.130E-03 0.499297 0.135E-02 0.008493 0.131E-04 671.6104 180 -209.542387 0.130E-03 0.499351 0.135E-02 0.008493 0.132E-04 673.4572 181 -209.542398 0.130E-03 0.499470 0.135E-02 0.008494 0.132E-04 676.6900 182 -209.542398 0.129E-03 0.499462 0.134E-02 0.008494 0.131E-04 679.1149 186 -209.542355 0.128E-03 0.499010 0.133E-02 0.008490 0.130E-04 681.6468 188 -209.542368 0.127E-03 0.499143 0.132E-02 0.008491 0.129E-04 685.4068 189 -209.542369 0.127E-03 0.499157 0.132E-02 0.008491 0.128E-04 686.8653 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 8.489335146466336E-003 ------- .. >>>>> [ RES MEM : 3.120556 GB ] [ VIRT MEM : 14.474186 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1199.623600 s ] [ CPU TIME: 151382.084838 s ] <<<<< .. * Number of generators 655354 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.996616 GB ] [ VIRT MEM : 14.335522 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1199.671290 s ] [ CPU TIME: 151388.187603 s ] <<<<< .. * Number of selectors 655354 * pt2_n_tasks_max 66 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9112033922950481 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -209.47848436 # PT2 -0.06386731 0.00012711 # rPT2 -0.06332968 0.00012604 # # E+PT2 -209.54235167 0.00012711 # E+rPT2 -209.54181404 0.00012604 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 2.510788395586418E-003 E = -209.478484359102 Variance = 0.499000305815808 +/- 1.319723138688569E-003 PT norm = 9.213758813028664E-002 +/- 7.003779249708753E-005 PT2 = -6.386730970179215E-002 +/- 1.271095683490738E-004 rPT2 = -6.332968279978536E-002 +/- 1.260395761454564E-004 E+PT2 = -209.542351668804 +/- 1.271095683490738E-004 E+rPT2 = -209.541814041902 +/- 1.260395761454564E-004 ----- Energy components ================= State 1 --------- Vnn = 161.275575866652 Ven = -810.253478008799 Vee = 230.207484290601 Vecp = 0.000000000000000E+000 T = 209.291933492445 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0704 -209.58780934 -0.0785 -209.58741723 -0.0885 -209.58719383 -0.1020 -209.58542262 -0.1208 -209.58294152 -0.1479 -209.57923604 -0.1819 -209.57550338 =========== =================== * Number of unique alpha determinants 121261 * Number of unique beta determinants 121263 .. >>>>> [ RES MEM : 3.168835 GB ] [ VIRT MEM : 14.713375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1209.779954 s ] [ CPU TIME: 152657.713393 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) 2.472582548856735 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -209.4784843591 0.002511 0.157E-02 1 -209.4893867682 0.002443 0.198E-03 2 -209.4896696141 0.002544 0.183E-04 3 -209.4897166977 0.002586 0.200E-05 4 -209.4897267461 0.002593 0.400E-06 5 -209.4897292514 0.002595 0.103E-06 6 -209.4897298244 0.002597 0.224E-07 7 -209.4897299459 0.002597 0.433E-08 8 -209.4897299678 0.002597 0.804E-09 9 -209.4897299719 0.002597 0.155E-09 10 -209.4897299727 0.002597 0.314E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.654690 GB ] [ VIRT MEM : 16.599339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1302.379057 s ] [ CPU TIME: 164376.930408 s ] <<<<< .. .. >>>>> [ RES MEM : 3.326530 GB ] [ VIRT MEM : 14.880577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1302.526928 s ] [ CPU TIME: 164395.854574 s ] <<<<< .. * Energy of state 1 -209.4897299726556 * S^2 of state 1 0.2597272086083247E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.006668 GB ] [ VIRT MEM : 14.547508 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1310.745408 s ] [ CPU TIME: 164557.048704 s ] <<<<< .. * Number of generators 1310704 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.011024 GB ] [ VIRT MEM : 14.536186 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1311.222872 s ] [ CPU TIME: 164618.159167 s ] <<<<< .. * Number of selectors 1310704 * pt2_n_tasks_max 132 * PT2 Energy denominator -209.4897299726556 .. >>>>> [ RES MEM : 3.214714 GB ] [ VIRT MEM : 14.753971 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1311.607210 s ] [ CPU TIME: 164667.351981 s ] <<<<< .. * Number of generators 1310704 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.224533 GB ] [ VIRT MEM : 14.764717 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1311.629905 s ] [ CPU TIME: 164670.254831 s ] <<<<< .. * Number of selectors 1310704 * pt2_n_tasks_max 132 * Number of tasks 1449697 * Number of fragmented tasks 9144 * Number of threads for PT2 128 * Memory (Gb) 25.16028321564198 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -209.546499 0.140E-02 0.448045 0.137E-01 0.007442 0.175E-03 500.9976 4 -209.546226 0.970E-03 0.446110 0.932E-02 0.007403 0.121E-03 602.8244 5 -209.545969 0.777E-03 0.444022 0.737E-02 0.007363 0.993E-04 684.8677 6 -209.546017 0.627E-03 0.444803 0.599E-02 0.007361 0.800E-04 776.3146 7 -209.546813 0.984E-03 0.453997 0.108E-01 0.007426 0.952E-04 845.8348 8 -209.547063 0.897E-03 0.457244 0.990E-02 0.007436 0.852E-04 931.1367 9 -209.546888 0.800E-03 0.455028 0.885E-02 0.007427 0.750E-04 1009.6013 10 -209.547319 0.817E-03 0.458730 0.867E-02 0.007480 0.806E-04 1026.5450 11 -209.547471 0.751E-03 0.460608 0.807E-02 0.007492 0.728E-04 1045.2900 12 -209.547473 0.682E-03 0.461323 0.737E-02 0.007482 0.671E-04 1087.2184 13 -209.547132 0.714E-03 0.457579 0.780E-02 0.007454 0.673E-04 1106.4776 14 -209.547573 0.799E-03 0.462819 0.897E-02 0.007489 0.718E-04 1162.2497 15 -209.547560 0.743E-03 0.462935 0.834E-02 0.007485 0.669E-04 1198.5324 16 -209.547414 0.703E-03 0.461371 0.795E-02 0.007472 0.624E-04 1204.0668 17 -209.547294 0.671E-03 0.460311 0.753E-02 0.007458 0.603E-04 1219.9130 18 -209.547362 0.636E-03 0.460793 0.711E-02 0.007468 0.577E-04 1248.4322 19 -209.547217 0.614E-03 0.459266 0.692E-02 0.007454 0.555E-04 1315.5255 20 -209.547123 0.590E-03 0.458128 0.666E-02 0.007448 0.529E-04 1364.8664 21 -209.547256 0.577E-03 0.459401 0.646E-02 0.007463 0.526E-04 1375.6211 22 -209.547332 0.558E-03 0.460062 0.620E-02 0.007473 0.515E-04 1393.1034 23 -209.547223 0.544E-03 0.459165 0.599E-02 0.007460 0.509E-04 1412.6909 24 -209.547307 0.528E-03 0.460083 0.581E-02 0.007466 0.491E-04 1437.5544 25 -209.547299 0.503E-03 0.459831 0.550E-02 0.007470 0.470E-04 1456.1742 26 -209.547155 0.504E-03 0.458268 0.552E-02 0.007457 0.468E-04 1465.5406 27 -209.547070 0.493E-03 0.457186 0.542E-02 0.007452 0.454E-04 1525.5318 28 -209.546963 0.483E-03 0.456127 0.528E-02 0.007442 0.448E-04 1568.2551 29 -209.546908 0.469E-03 0.455499 0.507E-02 0.007437 0.444E-04 1612.6694 30 -209.546873 0.454E-03 0.455002 0.492E-02 0.007435 0.429E-04 1656.0915 31 -209.546767 0.441E-03 0.453688 0.478E-02 0.007428 0.416E-04 1670.5662 32 -209.546836 0.439E-03 0.454467 0.477E-02 0.007434 0.408E-04 1703.2296 33 -209.546760 0.432E-03 0.453756 0.468E-02 0.007425 0.405E-04 1721.1785 34 -209.546800 0.431E-03 0.454265 0.465E-02 0.007428 0.403E-04 1760.0037 35 -209.546877 0.426E-03 0.455093 0.459E-02 0.007435 0.397E-04 1777.7991 36 -209.546859 0.414E-03 0.454887 0.447E-02 0.007434 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3121.6567 203 -209.546950 0.157E-03 0.455680 0.166E-02 0.007445 0.154E-04 3130.1175 204 -209.546948 0.157E-03 0.455653 0.165E-02 0.007445 0.154E-04 3131.7421 205 -209.546941 0.156E-03 0.455563 0.165E-02 0.007445 0.153E-04 3134.6879 206 -209.546947 0.155E-03 0.455576 0.164E-02 0.007446 0.153E-04 3136.7897 207 -209.546950 0.155E-03 0.455599 0.163E-02 0.007446 0.152E-04 3145.7219 208 -209.546955 0.154E-03 0.455664 0.162E-02 0.007446 0.151E-04 3148.3954 209 -209.546946 0.153E-03 0.455574 0.162E-02 0.007446 0.151E-04 3149.4896 210 -209.546932 0.153E-03 0.455415 0.162E-02 0.007444 0.151E-04 3155.2526 212 -209.546923 0.152E-03 0.455315 0.161E-02 0.007443 0.150E-04 3157.4331 213 -209.546919 0.152E-03 0.455274 0.160E-02 0.007443 0.149E-04 3163.3001 214 -209.546908 0.150E-03 0.455200 0.159E-02 0.007441 0.147E-04 3169.3601 215 -209.546900 0.150E-03 0.455103 0.158E-02 0.007441 0.146E-04 3177.9900 216 -209.546899 0.149E-03 0.455070 0.157E-02 0.007441 0.146E-04 3184.8314 217 -209.546909 0.149E-03 0.455164 0.157E-02 0.007442 0.145E-04 3190.1357 218 -209.546906 0.148E-03 0.455143 0.156E-02 0.007442 0.145E-04 3198.2928 219 -209.546905 0.147E-03 0.455131 0.156E-02 0.007441 0.144E-04 3199.6600 220 -209.546928 0.148E-03 0.455425 0.158E-02 0.007443 0.145E-04 3203.9227 221 -209.546929 0.148E-03 0.455443 0.157E-02 0.007443 0.144E-04 3210.4899 222 -209.546915 0.148E-03 0.455295 0.157E-02 0.007442 0.144E-04 3211.5499 223 -209.546922 0.147E-03 0.455373 0.156E-02 0.007443 0.144E-04 3213.9564 224 -209.546932 0.147E-03 0.455488 0.156E-02 0.007444 0.143E-04 3222.8304 226 -209.546934 0.145E-03 0.455483 0.154E-02 0.007444 0.142E-04 3233.1052 227 -209.546927 0.144E-03 0.455434 0.153E-02 0.007443 0.141E-04 3235.6872 228 -209.546946 0.145E-03 0.455638 0.154E-02 0.007445 0.142E-04 3244.7856 229 -209.546951 0.144E-03 0.455701 0.153E-02 0.007445 0.141E-04 3255.2200 230 -209.546940 0.144E-03 0.455596 0.153E-02 0.007444 0.141E-04 3257.4056 231 -209.546931 0.144E-03 0.455514 0.152E-02 0.007443 0.141E-04 3264.4168 232 -209.546925 0.143E-03 0.455467 0.152E-02 0.007442 0.140E-04 3272.2272 234 -209.546921 0.142E-03 0.455433 0.151E-02 0.007442 0.139E-04 3279.4474 235 -209.546911 0.142E-03 0.455331 0.150E-02 0.007441 0.139E-04 3284.2820 237 -209.546921 0.141E-03 0.455429 0.149E-02 0.007442 0.138E-04 3286.4689 239 -209.546935 0.140E-03 0.455583 0.149E-02 0.007443 0.137E-04 3291.7561 241 -209.546920 0.140E-03 0.455422 0.148E-02 0.007441 0.137E-04 3296.2886 242 -209.546914 0.139E-03 0.455367 0.147E-02 0.007441 0.136E-04 3299.9981 244 -209.546943 0.139E-03 0.455650 0.148E-02 0.007444 0.137E-04 3310.0787 245 -209.546947 0.139E-03 0.455693 0.147E-02 0.007444 0.136E-04 3312.6211 247 -209.546937 0.138E-03 0.455579 0.146E-02 0.007443 0.135E-04 3319.4409 248 -209.546939 0.138E-03 0.455623 0.146E-02 0.007443 0.135E-04 3326.7791 250 -209.546921 0.137E-03 0.455425 0.145E-02 0.007442 0.134E-04 3330.8913 251 -209.546909 0.137E-03 0.455297 0.145E-02 0.007441 0.134E-04 3340.9540 252 -209.546901 0.137E-03 0.455202 0.145E-02 0.007440 0.134E-04 3342.2865 253 -209.546916 0.137E-03 0.455367 0.145E-02 0.007441 0.134E-04 3345.8405 254 -209.546917 0.135E-03 0.455419 0.143E-02 0.007441 0.132E-04 3349.4320 255 -209.546912 0.135E-03 0.455362 0.143E-02 0.007440 0.132E-04 3354.9536 256 -209.546918 0.134E-03 0.455439 0.143E-02 0.007441 0.131E-04 3357.4354 257 -209.546924 0.134E-03 0.455511 0.142E-02 0.007441 0.131E-04 3365.2682 258 -209.546933 0.134E-03 0.455613 0.142E-02 0.007442 0.131E-04 3376.3275 259 -209.546932 0.133E-03 0.455615 0.142E-02 0.007442 0.130E-04 3377.8938 260 -209.546935 0.133E-03 0.455624 0.141E-02 0.007443 0.130E-04 3385.9285 262 -209.546925 0.132E-03 0.455532 0.140E-02 0.007441 0.129E-04 3387.8612 263 -209.546925 0.131E-03 0.455531 0.140E-02 0.007441 0.128E-04 3399.2224 264 -209.546921 0.131E-03 0.455516 0.139E-02 0.007441 0.128E-04 3407.3448 266 -209.546897 0.131E-03 0.455266 0.139E-02 0.007438 0.128E-04 3414.7279 267 -209.546894 0.131E-03 0.455223 0.139E-02 0.007438 0.127E-04 3419.4305 268 -209.546904 0.130E-03 0.455314 0.139E-02 0.007439 0.127E-04 3423.3339 269 -209.546905 0.130E-03 0.455318 0.138E-02 0.007439 0.127E-04 3425.0747 270 -209.546900 0.130E-03 0.455273 0.138E-02 0.007439 0.127E-04 3432.4922 271 -209.546891 0.129E-03 0.455188 0.137E-02 0.007438 0.126E-04 3437.9345 272 -209.546906 0.130E-03 0.455339 0.138E-02 0.007440 0.127E-04 3446.2241 275 -209.546904 0.129E-03 0.455318 0.137E-02 0.007439 0.126E-04 3452.7196 276 -209.546903 0.129E-03 0.455322 0.137E-02 0.007439 0.126E-04 3458.3640 277 -209.546898 0.129E-03 0.455273 0.136E-02 0.007439 0.126E-04 3465.4630 279 -209.546919 0.128E-03 0.455499 0.136E-02 0.007441 0.125E-04 3468.9780 280 -209.546925 0.128E-03 0.455574 0.136E-02 0.007441 0.125E-04 3474.1260 281 -209.546915 0.128E-03 0.455461 0.136E-02 0.007440 0.125E-04 3475.5973 283 -209.546903 0.127E-03 0.455353 0.135E-02 0.007439 0.124E-04 3478.1320 284 -209.546897 0.127E-03 0.455294 0.135E-02 0.007438 0.124E-04 3485.7801 285 -209.546917 0.128E-03 0.455477 0.136E-02 0.007440 0.125E-04 3489.0601 287 -209.546920 0.127E-03 0.455503 0.135E-02 0.007441 0.125E-04 3493.9261 288 -209.546912 0.127E-03 0.455431 0.135E-02 0.007440 0.125E-04 3498.4921 289 -209.546924 0.127E-03 0.455573 0.135E-02 0.007441 0.124E-04 3503.0355 290 -209.546918 0.127E-03 0.455517 0.135E-02 0.007440 0.124E-04 3506.5462 291 -209.546917 0.126E-03 0.455493 0.134E-02 0.007440 0.124E-04 3510.0454 292 -209.546924 0.126E-03 0.455551 0.134E-02 0.007441 0.124E-04 3513.4362 293 -209.546925 0.126E-03 0.455553 0.133E-02 0.007441 0.123E-04 3520.4904 294 -209.546930 0.126E-03 0.455624 0.133E-02 0.007442 0.123E-04 3527.8077 296 -209.546943 0.125E-03 0.455774 0.133E-02 0.007443 0.122E-04 3531.9349 297 -209.546935 0.125E-03 0.455686 0.132E-02 0.007442 0.122E-04 3536.7605 298 -209.546925 0.125E-03 0.455582 0.132E-02 0.007441 0.122E-04 3540.3380 299 -209.546937 0.125E-03 0.455707 0.133E-02 0.007442 0.122E-04 3545.5422 300 -209.546939 0.124E-03 0.455712 0.132E-02 0.007442 0.121E-04 3547.8749 302 -209.546933 0.124E-03 0.455645 0.131E-02 0.007442 0.121E-04 3554.1483 303 -209.546935 0.123E-03 0.455668 0.131E-02 0.007442 0.120E-04 3555.9183 304 -209.546945 0.123E-03 0.455772 0.131E-02 0.007443 0.120E-04 3558.0085 305 -209.546942 0.123E-03 0.455744 0.131E-02 0.007443 0.120E-04 3561.5743 306 -209.546936 0.123E-03 0.455682 0.130E-02 0.007442 0.120E-04 3566.9274 307 -209.546938 0.122E-03 0.455701 0.130E-02 0.007442 0.120E-04 3575.0115 308 -209.546943 0.122E-03 0.455734 0.129E-02 0.007443 0.119E-04 3580.8513 310 -209.546955 0.122E-03 0.455870 0.129E-02 0.007444 0.119E-04 3588.2612 311 -209.546949 0.121E-03 0.455805 0.129E-02 0.007443 0.119E-04 3595.8292 312 -209.546944 0.121E-03 0.455745 0.128E-02 0.007443 0.118E-04 3598.8753 313 -209.546932 0.121E-03 0.455624 0.129E-02 0.007442 0.118E-04 3603.0499 314 -209.546931 0.121E-03 0.455611 0.128E-02 0.007442 0.118E-04 3605.7721 316 -209.546937 0.119E-03 0.455730 0.127E-02 0.007442 0.116E-04 3612.6084 317 -209.546937 0.119E-03 0.455746 0.126E-02 0.007441 0.116E-04 3618.2580 319 -209.546938 0.118E-03 0.455763 0.126E-02 0.007442 0.115E-04 3621.9530 320 -209.546933 0.118E-03 0.455708 0.125E-02 0.007441 0.115E-04 3627.4901 322 -209.546937 0.117E-03 0.455766 0.125E-02 0.007441 0.115E-04 3635.9020 323 -209.546935 0.117E-03 0.455749 0.124E-02 0.007441 0.114E-04 3639.5775 325 -209.546924 0.117E-03 0.455615 0.124E-02 0.007440 0.114E-04 3642.0033 327 -209.546912 0.116E-03 0.455496 0.124E-02 0.007439 0.114E-04 3644.2543 328 -209.546916 0.116E-03 0.455552 0.124E-02 0.007439 0.113E-04 3651.7446 329 -209.546922 0.116E-03 0.455620 0.123E-02 0.007440 0.113E-04 3657.1538 330 -209.546925 0.116E-03 0.455660 0.123E-02 0.007440 0.113E-04 3661.4565 331 -209.546926 0.115E-03 0.455674 0.123E-02 0.007440 0.112E-04 3668.2790 332 -209.546921 0.115E-03 0.455624 0.122E-02 0.007439 0.112E-04 3669.4621 333 -209.546917 0.115E-03 0.455586 0.122E-02 0.007439 0.112E-04 3671.1766 335 -209.546961 0.113E-03 0.456048 0.121E-02 0.007443 0.110E-04 3675.9693 336 -209.546964 0.113E-03 0.456076 0.121E-02 0.007443 0.110E-04 3678.3108 338 -209.546965 0.113E-03 0.456074 0.120E-02 0.007444 0.109E-04 3680.2451 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 7.443500681783633E-003 ------- .. >>>>> [ RES MEM : 4.169071 GB ] [ VIRT MEM : 15.691219 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4997.589768 s ] [ CPU TIME: 634193.620552 s ] <<<<< .. * Number of generators 1310704 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.169071 GB ] [ VIRT MEM : 15.691219 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4997.632996 s ] [ CPU TIME: 634199.152946 s ] <<<<< .. * Number of selectors 1310704 * pt2_n_tasks_max 132 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9208664180327110 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -209.48972997 # PT2 -0.05723505 0.00011256 # rPT2 -0.05681217 0.00011173 # # E+PT2 -209.54696502 0.00011256 # E+rPT2 -209.54654214 0.00011173 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 2.597272086083247E-003 E = -209.489729972656 Variance = 0.456074453190158 +/- 1.200784763789598E-003 PT norm = 8.627572475374307E-002 +/- 6.345039327631368E-005 PT2 = -5.723505217423598E-002 +/- 1.125614115534672E-004 rPT2 = -5.681217074257998E-002 +/- 1.117297510751637E-004 E+PT2 = -209.546965024830 +/- 1.125614115534672E-004 E+rPT2 = -209.546542143398 +/- 1.117297510751637E-004 ----- Energy components ================= State 1 --------- Vnn = 161.275575866652 Ven = -810.261052767299 Vee = 230.181742341751 Vecp = 0.000000000000000E+000 T = 209.314004586241 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0633 -209.58775629 -0.0704 -209.58778227 -0.0785 -209.58755863 -0.0885 -209.58735700 -0.1020 -209.58599533 -0.1208 -209.58385774 -0.1479 -209.58051660 =========== =================== * Number of unique alpha determinants 199064 * Number of unique beta determinants 199064 .. >>>>> [ RES MEM : 3.439560 GB ] [ VIRT MEM : 15.424679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5022.568651 s ] [ CPU TIME: 637329.914101 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) 4.716892365366220 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -209.4897299727 0.002597 0.144E-02 1 -209.5001397456 0.002535 0.193E-03 2 -209.5004061101 0.002646 0.160E-04 3 -209.5004486542 0.002695 0.171E-05 4 -209.5004576193 0.002706 0.375E-06 5 -209.5004600237 0.002709 0.104E-06 6 -209.5004606276 0.002710 0.239E-07 7 -209.5004607630 0.002711 0.497E-08 8 -209.5004607888 0.002711 0.984E-09 9 -209.5004607939 0.002711 0.202E-09 10 -209.5004607949 0.002711 0.446E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.923367 GB ] [ VIRT MEM : 18.692020 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5266.225121 s ] [ CPU TIME: 668030.280825 s ] <<<<< .. .. >>>>> [ RES MEM : 3.188946 GB ] [ VIRT MEM : 15.168568 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5266.535733 s ] [ CPU TIME: 668048.777741 s ] <<<<< .. * Energy of state 1 -209.5004607949361 * S^2 of state 1 0.2710817213145824E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.957996 GB ] [ VIRT MEM : 14.932198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5280.845560 s ] [ CPU TIME: 668238.370392 s ] <<<<< .. * Number of generators 2621419 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.078156 GB ] [ VIRT MEM : 15.049400 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5281.602788 s ] [ CPU TIME: 668327.349700 s ] <<<<< .. * Number of selectors 2621419 * pt2_n_tasks_max 263 * PT2 Energy denominator -209.5004607949361 .. >>>>> [ RES MEM : 3.491138 GB ] [ VIRT MEM : 15.486923 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5282.377303 s ] [ CPU TIME: 668426.469669 s ] <<<<< .. * Number of generators 2621419 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.491272 GB ] [ VIRT MEM : 15.486923 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5282.414298 s ] [ CPU TIME: 668431.204442 s ] <<<<< .. * Number of selectors 2621419 * pt2_n_tasks_max 263 * Number of tasks 2862146 * Number of fragmented tasks 9610 * Number of threads for PT2 128 * Memory (Gb) 36.95198151517659 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -209.549787 0.202E-02 0.396822 0.212E-01 0.006323 0.198E-03 1481.7578 4 -209.550305 0.151E-02 0.402789 0.159E-01 0.006379 0.154E-03 1779.8873 5 -209.551134 0.142E-02 0.412131 0.154E-01 0.006450 0.134E-03 2042.5708 6 -209.551084 0.115E-02 0.411509 0.124E-01 0.006445 0.111E-03 2306.7007 7 -209.551067 0.964E-03 0.411043 0.104E-01 0.006449 0.929E-04 2501.2938 8 -209.550575 0.975E-03 0.405840 0.105E-01 0.006401 0.934E-04 2766.5545 9 -209.550837 0.884E-03 0.410110 0.101E-01 0.006410 0.802E-04 2996.5878 10 -209.550677 0.809E-03 0.408497 0.919E-02 0.006393 0.742E-04 3046.5329 11 -209.550584 0.744E-03 0.406759 0.856E-02 0.006394 0.677E-04 3092.2116 12 -209.551013 0.813E-03 0.411201 0.909E-02 0.006434 0.739E-04 3200.8901 13 -209.551148 0.759E-03 0.411737 0.837E-02 0.006457 0.718E-04 3253.4649 14 -209.550887 0.751E-03 0.409303 0.812E-02 0.006427 0.729E-04 3414.6097 15 -209.551100 0.731E-03 0.411457 0.786E-02 0.006448 0.712E-04 3527.5119 16 -209.551121 0.684E-03 0.411960 0.734E-02 0.006447 0.670E-04 3544.6462 17 -209.550986 0.656E-03 0.410869 0.697E-02 0.006431 0.650E-04 3586.9266 18 -209.551292 0.679E-03 0.413980 0.724E-02 0.006462 0.664E-04 3665.9816 19 -209.551182 0.651E-03 0.412598 0.698E-02 0.006454 0.632E-04 3862.6940 20 -209.551024 0.638E-03 0.411082 0.679E-02 0.006438 0.621E-04 4026.5641 21 -209.551081 0.610E-03 0.411657 0.648E-02 0.006444 0.596E-04 4051.2395 22 -209.551069 0.582E-03 0.411673 0.617E-02 0.006441 0.569E-04 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0.006481 0.110E-04 10449.4201 405 -209.551263 0.113E-03 0.412382 0.122E-02 0.006480 0.110E-04 10459.9381 406 -209.551257 0.113E-03 0.412316 0.122E-02 0.006480 0.110E-04 10472.2682 407 -209.551254 0.113E-03 0.412282 0.121E-02 0.006480 0.109E-04 10474.7554 409 -209.551247 0.113E-03 0.412208 0.121E-02 0.006479 0.109E-04 10481.7298 410 -209.551249 0.112E-03 0.412222 0.121E-02 0.006479 0.109E-04 10485.8024 411 -209.551252 0.112E-03 0.412253 0.120E-02 0.006479 0.109E-04 10499.0291 412 -209.551256 0.112E-03 0.412307 0.120E-02 0.006480 0.108E-04 10502.5972 413 -209.551251 0.112E-03 0.412262 0.120E-02 0.006479 0.108E-04 10510.1053 414 -209.551249 0.111E-03 0.412241 0.120E-02 0.006479 0.108E-04 10513.5224 415 -209.551252 0.111E-03 0.412267 0.119E-02 0.006479 0.108E-04 10517.4735 416 -209.551254 0.111E-03 0.412299 0.119E-02 0.006479 0.107E-04 10519.1963 417 -209.551255 0.111E-03 0.412311 0.119E-02 0.006480 0.107E-04 10522.5812 418 -209.551253 0.110E-03 0.412281 0.119E-02 0.006479 0.107E-04 10535.2016 419 -209.551254 0.110E-03 0.412292 0.118E-02 0.006479 0.107E-04 10536.3879 420 -209.551249 0.110E-03 0.412241 0.118E-02 0.006479 0.107E-04 10548.3718 421 -209.551238 0.110E-03 0.412119 0.119E-02 0.006478 0.107E-04 10561.8949 422 -209.551235 0.110E-03 0.412085 0.118E-02 0.006478 0.107E-04 10574.3006 423 -209.551235 0.110E-03 0.412097 0.118E-02 0.006478 0.106E-04 10588.5169 425 -209.551240 0.110E-03 0.412160 0.118E-02 0.006478 0.106E-04 10594.5347 426 -209.551245 0.110E-03 0.412220 0.118E-02 0.006478 0.106E-04 10601.3316 427 -209.551246 0.109E-03 0.412237 0.118E-02 0.006478 0.106E-04 10602.5395 428 -209.551241 0.109E-03 0.412185 0.117E-02 0.006478 0.106E-04 10605.1382 429 -209.551246 0.109E-03 0.412237 0.117E-02 0.006478 0.106E-04 10607.4599 430 -209.551247 0.109E-03 0.412258 0.117E-02 0.006478 0.105E-04 10627.9863 432 -209.551260 0.108E-03 0.412381 0.117E-02 0.006480 0.105E-04 10642.2632 433 -209.551265 0.108E-03 0.412441 0.116E-02 0.006480 0.104E-04 10643.7088 434 -209.551263 0.108E-03 0.412400 0.116E-02 0.006480 0.104E-04 10645.5695 435 -209.551267 0.108E-03 0.412428 0.116E-02 0.006481 0.104E-04 10647.6420 436 -209.551266 0.107E-03 0.412426 0.116E-02 0.006481 0.104E-04 10655.7213 437 -209.551270 0.107E-03 0.412448 0.115E-02 0.006481 0.104E-04 10661.9952 438 -209.551262 0.107E-03 0.412371 0.115E-02 0.006480 0.104E-04 10669.2860 439 -209.551255 0.107E-03 0.412295 0.115E-02 0.006480 0.104E-04 10674.9196 440 -209.551249 0.107E-03 0.412234 0.115E-02 0.006479 0.104E-04 10687.7394 441 -209.551248 0.107E-03 0.412227 0.115E-02 0.006479 0.103E-04 10695.4249 442 -209.551244 0.107E-03 0.412183 0.115E-02 0.006479 0.103E-04 10708.4100 444 -209.551237 0.107E-03 0.412113 0.115E-02 0.006478 0.103E-04 10711.8241 445 -209.551245 0.107E-03 0.412220 0.115E-02 0.006478 0.103E-04 10714.6062 446 -209.551247 0.106E-03 0.412248 0.115E-02 0.006478 0.103E-04 10725.1122 448 -209.551239 0.106E-03 0.412162 0.114E-02 0.006478 0.102E-04 10727.9170 449 -209.551240 0.106E-03 0.412169 0.114E-02 0.006478 0.102E-04 10731.2791 450 -209.551233 0.106E-03 0.412090 0.114E-02 0.006477 0.102E-04 10734.7093 451 -209.551243 0.106E-03 0.412206 0.114E-02 0.006478 0.102E-04 10740.3629 452 -209.551237 0.106E-03 0.412139 0.114E-02 0.006477 0.102E-04 10752.0463 453 -209.551232 0.106E-03 0.412084 0.114E-02 0.006477 0.102E-04 10759.5393 454 -209.551227 0.106E-03 0.412030 0.114E-02 0.006477 0.102E-04 10773.3660 455 -209.551221 0.106E-03 0.411971 0.114E-02 0.006476 0.102E-04 10779.8701 456 -209.551218 0.106E-03 0.411930 0.114E-02 0.006476 0.102E-04 10789.1042 457 -209.551226 0.106E-03 0.412036 0.114E-02 0.006476 0.102E-04 10792.9389 459 -209.551233 0.105E-03 0.412100 0.114E-02 0.006477 0.102E-04 10800.7105 461 -209.551240 0.105E-03 0.412177 0.113E-02 0.006478 0.102E-04 10803.3053 462 -209.551244 0.105E-03 0.412221 0.113E-02 0.006478 0.101E-04 10815.6158 463 -209.551243 0.105E-03 0.412204 0.113E-02 0.006478 0.101E-04 10819.7193 464 -209.551243 0.105E-03 0.412207 0.113E-02 0.006478 0.101E-04 10824.8083 466 -209.551245 0.105E-03 0.412227 0.113E-02 0.006478 0.101E-04 10826.4664 467 -209.551239 0.105E-03 0.412161 0.113E-02 0.006478 0.101E-04 10838.3058 469 -209.551235 0.105E-03 0.412125 0.113E-02 0.006477 0.101E-04 10842.8928 471 -209.551237 0.104E-03 0.412135 0.113E-02 0.006478 0.101E-04 10846.1427 472 -209.551236 0.104E-03 0.412114 0.112E-02 0.006477 0.101E-04 10853.7854 473 -209.551240 0.104E-03 0.412156 0.112E-02 0.006478 0.101E-04 10863.5198 474 -209.551242 0.104E-03 0.412177 0.112E-02 0.006478 0.100E-04 10876.3828 475 -209.551238 0.104E-03 0.412130 0.112E-02 0.006478 0.100E-04 10881.6688 477 -209.551231 0.103E-03 0.412057 0.111E-02 0.006477 0.999E-05 10884.9903 478 -209.551231 0.103E-03 0.412046 0.111E-02 0.006477 0.997E-05 10889.0196 479 -209.551232 0.103E-03 0.412056 0.111E-02 0.006477 0.995E-05 10893.6985 480 -209.551243 0.103E-03 0.412164 0.111E-02 0.006478 0.999E-05 10903.5522 481 -209.551244 0.103E-03 0.412185 0.111E-02 0.006478 0.997E-05 10909.3182 482 -209.551238 0.103E-03 0.412125 0.111E-02 0.006478 0.997E-05 10916.6751 483 -209.551243 0.103E-03 0.412192 0.111E-02 0.006478 0.996E-05 10922.9652 484 -209.551242 0.103E-03 0.412172 0.111E-02 0.006478 0.994E-05 10929.6155 485 -209.551250 0.103E-03 0.412256 0.111E-02 0.006479 0.995E-05 10937.0029 486 -209.551250 0.103E-03 0.412272 0.111E-02 0.006479 0.993E-05 10941.5821 487 -209.551249 0.103E-03 0.412258 0.110E-02 0.006479 0.991E-05 10950.1816 488 -209.551245 0.102E-03 0.412221 0.110E-02 0.006478 0.986E-05 10953.8217 489 -209.551247 0.102E-03 0.412246 0.110E-02 0.006478 0.985E-05 10966.6388 490 -209.551247 0.102E-03 0.412243 0.110E-02 0.006478 0.983E-05 10972.3274 491 -209.551247 0.102E-03 0.412248 0.109E-02 0.006478 0.981E-05 10979.9956 492 -209.551245 0.101E-03 0.412220 0.109E-02 0.006478 0.979E-05 10986.9022 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 6.478206462970018E-003 ------- .. >>>>> [ RES MEM : 4.738026 GB ] [ VIRT MEM : 16.338184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16279.540795 s ] [ CPU TIME: 2071643.772594 s ] <<<<< .. * Number of generators 2621419 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.719391 GB ] [ VIRT MEM : 16.318649 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16279.601847 s ] [ CPU TIME: 2071651.584273 s ] <<<<< .. * Number of selectors 2621419 * pt2_n_tasks_max 263 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9301443950751207 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -209.50046079 # PT2 -0.05078378 0.00010138 # rPT2 -0.05045691 0.00010073 # # E+PT2 -209.55124458 0.00010138 # E+rPT2 -209.55091771 0.00010073 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 2.710817213145824E-003 E = -209.500460794936 Variance = 0.412219613303621 +/- 1.092644085413751E-003 PT norm = 8.048730622259648E-002 +/- 6.079954908654475E-005 PT2 = -5.078378443320239E-002 +/- 1.013775181854162E-004 rPT2 = -5.045691412600975E-002 +/- 1.007250008340305E-004 E+PT2 = -209.551244579369 +/- 1.013775181854162E-004 E+rPT2 = -209.550917709062 +/- 1.007250008340305E-004 ----- Energy components ================= State 1 --------- Vnn = 161.275575866652 Ven = -810.274278232926 Vee = 230.160229666298 Vecp = 0.000000000000000E+000 T = 209.338011905040 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0568 -209.58565707 -0.0633 -209.58664506 -0.0704 -209.58708185 -0.0785 -209.58716832 -0.0885 -209.58714391 -0.1020 -209.58617621 -0.1208 -209.58441451 =========== =================== * Number of unique alpha determinants 329419 * Number of unique beta determinants 329416 .. >>>>> [ RES MEM : 4.906143 GB ] [ VIRT MEM : 17.365898 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16358.505275 s ] [ CPU TIME: 2081374.779461 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) 9.072992160916328 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -209.5004607949 0.002711 0.136E-02 1 -209.5105340225 0.002575 0.181E-03 2 -209.5107934680 0.002686 0.148E-04 3 -209.5108327905 0.002731 0.155E-05 4 -209.5108408478 0.002741 0.343E-06 5 -209.5108430649 0.002743 0.100E-06 6 -209.5108436721 0.002745 0.249E-07 7 -209.5108438212 0.002746 0.574E-08 8 -209.5108438525 0.002746 0.124E-08 9 -209.5108438591 0.002746 0.273E-09 10 -209.5108438605 0.002746 0.633E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 10.654678 GB ] [ VIRT MEM : 24.711613 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17128.264053 s ] [ CPU TIME: 2177044.061286 s ] <<<<< .. .. >>>>> [ RES MEM : 5.185883 GB ] [ VIRT MEM : 17.664722 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17128.796049 s ] [ CPU TIME: 2177056.607355 s ] <<<<< .. * Energy of state 1 -209.5108438605328 * S^2 of state 1 0.2746212859241683E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.740658 GB ] [ VIRT MEM : 17.192024 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17159.161868 s ] [ CPU TIME: 2177356.778209 s ] <<<<< .. * Number of generators 5242853 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.805115 GB ] [ VIRT MEM : 16.855618 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17160.701690 s ] [ CPU TIME: 2177497.435552 s ] <<<<< .. * Number of selectors 5242853 * pt2_n_tasks_max 525 * PT2 Energy denominator -209.5108438605328 .. >>>>> [ RES MEM : 5.511215 GB ] [ VIRT MEM : 17.605625 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17162.397704 s ] [ CPU TIME: 2177708.686767 s ] <<<<< .. * Number of generators 5242853 * Number of comb teeth 100 .. >>>>> [ RES MEM : 5.550240 GB ] [ VIRT MEM : 17.644691 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17162.472144 s ] [ CPU TIME: 2177713.169952 s ] <<<<< .. * Number of selectors 5242853 * pt2_n_tasks_max 525 * Number of tasks 5656470 * Number of fragmented tasks 10163 * Number of threads for PT2 128 * Memory (Gb) 37.25519636761397 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -209.554643 0.321E-02 0.359025 0.348E-01 0.005531 0.307E-03 3886.7383 4 -209.554374 0.216E-02 0.356952 0.235E-01 0.005494 0.205E-03 4719.7294 5 -209.554475 0.163E-02 0.358106 0.178E-01 0.005502 0.155E-03 5439.5920 6 -209.554562 0.132E-02 0.360111 0.145E-01 0.005497 0.125E-03 6182.1552 7 -209.554610 0.110E-02 0.361795 0.122E-01 0.005489 0.105E-03 6661.6135 8 -209.555146 0.109E-02 0.368163 0.124E-01 0.005530 0.978E-04 7411.0274 9 -209.554763 0.104E-02 0.363801 0.118E-01 0.005495 0.952E-04 8100.2896 10 -209.555001 0.956E-03 0.366425 0.108E-01 0.005514 0.867E-04 8186.4131 11 -209.554740 0.911E-03 0.363653 0.102E-01 0.005489 0.834E-04 8304.3808 12 -209.554545 0.854E-03 0.361972 0.945E-02 0.005465 0.802E-04 8754.5220 13 -209.554250 0.830E-03 0.358873 0.914E-02 0.005439 0.779E-04 8885.3581 14 -209.554097 0.783E-03 0.357289 0.860E-02 0.005423 0.737E-04 9242.0308 15 -209.554069 0.729E-03 0.356382 0.805E-02 0.005428 0.686E-04 9594.0324 16 -209.554209 0.682E-03 0.357597 0.755E-02 0.005444 0.635E-04 9674.9550 17 -209.554249 0.641E-03 0.357980 0.710E-02 0.005447 0.597E-04 9797.3407 18 -209.554152 0.612E-03 0.357070 0.675E-02 0.005436 0.571E-04 9993.4040 19 -209.554201 0.582E-03 0.357964 0.645E-02 0.005437 0.543E-04 10514.8070 20 -209.554520 0.640E-03 0.362106 0.742E-02 0.005460 0.564E-04 11013.7221 21 -209.554578 0.611E-03 0.362917 0.710E-02 0.005464 0.538E-04 11082.4218 22 -209.554681 0.593E-03 0.363911 0.688E-02 0.005476 0.524E-04 11232.6552 23 -209.554792 0.578E-03 0.365350 0.673E-02 0.005483 0.507E-04 11338.3417 24 -209.554732 0.556E-03 0.364393 0.651E-02 0.005481 0.486E-04 11583.5132 25 -209.555009 0.602E-03 0.366757 0.669E-02 0.005514 0.567E-04 11688.0794 26 -209.555118 0.588E-03 0.368216 0.659E-02 0.005521 0.550E-04 11775.6437 27 -209.555119 0.567E-03 0.368203 0.635E-02 0.005522 0.532E-04 12220.7160 28 -209.555075 0.548E-03 0.367452 0.617E-02 0.005522 0.512E-04 12579.8052 29 -209.555020 0.535E-03 0.367246 0.595E-02 0.005513 0.509E-04 12896.6196 30 -209.555035 0.517E-03 0.367234 0.575E-02 0.005517 0.494E-04 13194.6967 31 -209.554938 0.510E-03 0.366403 0.562E-02 0.005506 0.491E-04 13300.2527 32 -209.554902 0.491E-03 0.365933 0.540E-02 0.005504 0.476E-04 13546.9503 33 -209.554981 0.482E-03 0.366653 0.528E-02 0.005513 0.470E-04 13646.8962 34 -209.554893 0.476E-03 0.365587 0.524E-02 0.005506 0.460E-04 13973.7903 35 -209.554780 0.473E-03 0.364278 0.521E-02 0.005497 0.459E-04 14079.7740 36 -209.554720 0.464E-03 0.363521 0.512E-02 0.005493 0.448E-04 14198.2803 37 -209.554605 0.468E-03 0.362301 0.513E-02 0.005482 0.456E-04 14292.3544 38 -209.554587 0.456E-03 0.362151 0.499E-02 0.005480 0.445E-04 14369.2565 39 -209.554621 0.445E-03 0.362478 0.487E-02 0.005483 0.434E-04 14480.3692 40 -209.554618 0.431E-03 0.362417 0.471E-02 0.005483 0.420E-04 14585.0080 41 -209.554691 0.427E-03 0.363079 0.465E-02 0.005491 0.418E-04 14809.8545 42 -209.554754 0.421E-03 0.363848 0.460E-02 0.005495 0.410E-04 15016.8270 43 -209.554770 0.409E-03 0.363982 0.449E-02 0.005497 0.394E-04 15288.9065 44 -209.554723 0.403E-03 0.363578 0.441E-02 0.005491 0.389E-04 15354.1866 45 -209.554796 0.400E-03 0.364287 0.436E-02 0.005499 0.390E-04 15452.0951 46 -209.554835 0.394E-03 0.364737 0.428E-02 0.005502 0.383E-04 15502.4331 47 -209.554825 0.385E-03 0.364471 0.420E-02 0.005503 0.374E-04 15707.0840 48 -209.554864 0.377E-03 0.364743 0.411E-02 0.005508 0.367E-04 15803.3572 49 -209.554978 0.387E-03 0.366057 0.423E-02 0.005519 0.374E-04 15895.5302 50 -209.555011 0.375E-03 0.366287 0.410E-02 0.005524 0.364E-04 16026.0567 51 -209.555054 0.370E-03 0.366761 0.405E-02 0.005528 0.359E-04 16130.3680 52 -209.555056 0.362E-03 0.366711 0.397E-02 0.005528 0.352E-04 16228.9614 53 -209.555007 0.358E-03 0.366107 0.395E-02 0.005525 0.344E-04 16315.1552 54 -209.554999 0.351E-03 0.366106 0.387E-02 0.005523 0.338E-04 16390.5965 55 -209.554943 0.349E-03 0.365503 0.385E-02 0.005518 0.335E-04 16470.3790 56 -209.554991 0.345E-03 0.365933 0.380E-02 0.005524 0.333E-04 16502.8411 57 -209.554981 0.339E-03 0.365725 0.374E-02 0.005524 0.327E-04 16518.8485 58 -209.554963 0.334E-03 0.365525 0.368E-02 0.005522 0.322E-04 16610.3954 59 -209.555012 0.332E-03 0.365896 0.363E-02 0.005528 0.322E-04 16622.5151 60 -209.554978 0.328E-03 0.365363 0.361E-02 0.005527 0.317E-04 16674.5834 61 -209.555039 0.328E-03 0.366115 0.361E-02 0.005531 0.315E-04 16738.6353 62 -209.555006 0.324E-03 0.365657 0.358E-02 0.005530 0.310E-04 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0.367909 0.105E-02 0.005553 0.932E-05 32272.7014 678 -209.555245 0.974E-04 0.367982 0.105E-02 0.005553 0.932E-05 32287.1087 679 -209.555245 0.972E-04 0.367977 0.105E-02 0.005553 0.931E-05 32307.5721 680 -209.555249 0.972E-04 0.368013 0.105E-02 0.005553 0.930E-05 32317.7757 681 -209.555248 0.970E-04 0.368001 0.105E-02 0.005553 0.929E-05 32320.6506 682 -209.555245 0.969E-04 0.367979 0.105E-02 0.005553 0.928E-05 32344.2120 683 -209.555243 0.968E-04 0.367954 0.105E-02 0.005553 0.927E-05 32354.8221 684 -209.555242 0.967E-04 0.367939 0.105E-02 0.005553 0.925E-05 32378.8429 685 -209.555246 0.966E-04 0.367984 0.105E-02 0.005553 0.925E-05 32396.3743 686 -209.555246 0.965E-04 0.367987 0.104E-02 0.005553 0.924E-05 32403.9542 687 -209.555246 0.963E-04 0.367976 0.104E-02 0.005553 0.922E-05 32413.6274 688 -209.555247 0.962E-04 0.367996 0.104E-02 0.005553 0.921E-05 32421.4512 690 -209.555248 0.960E-04 0.368004 0.104E-02 0.005553 0.919E-05 32425.5363 691 -209.555247 0.958E-04 0.368002 0.104E-02 0.005553 0.917E-05 32428.7021 692 -209.555248 0.957E-04 0.368006 0.104E-02 0.005553 0.916E-05 32430.9719 693 -209.555250 0.956E-04 0.368036 0.104E-02 0.005553 0.915E-05 32447.8286 694 -209.555258 0.958E-04 0.368116 0.104E-02 0.005554 0.918E-05 32459.8043 695 -209.555256 0.957E-04 0.368089 0.104E-02 0.005554 0.917E-05 32471.9039 698 -209.555249 0.953E-04 0.368013 0.103E-02 0.005554 0.913E-05 32480.1400 699 -209.555250 0.952E-04 0.368027 0.103E-02 0.005554 0.912E-05 32484.5137 700 -209.555258 0.954E-04 0.368101 0.103E-02 0.005554 0.914E-05 32498.1157 701 -209.555259 0.952E-04 0.368117 0.103E-02 0.005554 0.913E-05 32505.3174 702 -209.555253 0.952E-04 0.368061 0.103E-02 0.005554 0.913E-05 32510.6271 703 -209.555252 0.951E-04 0.368047 0.103E-02 0.005554 0.912E-05 32526.4399 706 -209.555266 0.951E-04 0.368200 0.103E-02 0.005555 0.912E-05 32532.3501 707 -209.555266 0.950E-04 0.368198 0.103E-02 0.005555 0.910E-05 32555.4406 709 -209.555267 0.948E-04 0.368202 0.103E-02 0.005555 0.909E-05 32569.1892 710 -209.555265 0.947E-04 0.368180 0.102E-02 0.005555 0.908E-05 32590.1101 711 -209.555268 0.947E-04 0.368212 0.102E-02 0.005555 0.908E-05 32606.4031 713 -209.555268 0.944E-04 0.368216 0.102E-02 0.005555 0.906E-05 32632.2072 715 -209.555279 0.946E-04 0.368331 0.102E-02 0.005556 0.908E-05 32645.6497 716 -209.555278 0.945E-04 0.368316 0.102E-02 0.005556 0.906E-05 32658.9851 718 -209.555270 0.943E-04 0.368235 0.102E-02 0.005556 0.905E-05 32684.4654 719 -209.555272 0.942E-04 0.368262 0.102E-02 0.005556 0.904E-05 32707.9967 720 -209.555273 0.941E-04 0.368275 0.102E-02 0.005556 0.903E-05 32712.9077 721 -209.555273 0.940E-04 0.368275 0.102E-02 0.005556 0.902E-05 32716.2062 722 -209.555270 0.939E-04 0.368251 0.101E-02 0.005555 0.901E-05 32733.1787 724 -209.555275 0.939E-04 0.368292 0.101E-02 0.005556 0.902E-05 32738.1330 725 -209.555273 0.938E-04 0.368268 0.101E-02 0.005556 0.901E-05 32747.4317 726 -209.555272 0.937E-04 0.368256 0.101E-02 0.005556 0.899E-05 32758.9449 728 -209.555278 0.934E-04 0.368328 0.101E-02 0.005556 0.897E-05 32764.0271 729 -209.555280 0.933E-04 0.368350 0.101E-02 0.005557 0.897E-05 32765.7668 730 -209.555281 0.932E-04 0.368359 0.101E-02 0.005557 0.895E-05 32770.7616 731 -209.555286 0.932E-04 0.368417 0.101E-02 0.005557 0.895E-05 32784.0508 734 -209.555282 0.931E-04 0.368368 0.101E-02 0.005557 0.894E-05 32793.8257 735 -209.555283 0.929E-04 0.368384 0.100E-02 0.005557 0.893E-05 32819.0756 737 -209.555287 0.930E-04 0.368424 0.100E-02 0.005557 0.893E-05 32824.8559 738 -209.555286 0.928E-04 0.368419 0.100E-02 0.005557 0.892E-05 32836.1761 740 -209.555281 0.927E-04 0.368361 0.100E-02 0.005557 0.890E-05 32846.5758 741 -209.555275 0.928E-04 0.368293 0.100E-02 0.005556 0.891E-05 32869.2886 742 -209.555272 0.927E-04 0.368261 0.100E-02 0.005556 0.890E-05 32875.6795 743 -209.555273 0.925E-04 0.368267 0.999E-03 0.005556 0.889E-05 32887.7046 744 -209.555273 0.924E-04 0.368269 0.998E-03 0.005556 0.888E-05 32893.7909 745 -209.555277 0.924E-04 0.368305 0.997E-03 0.005556 0.887E-05 32900.3001 746 -209.555275 0.923E-04 0.368294 0.996E-03 0.005556 0.886E-05 32923.2421 747 -209.555270 0.923E-04 0.368239 0.996E-03 0.005556 0.887E-05 32946.2328 748 -209.555272 0.922E-04 0.368265 0.995E-03 0.005556 0.886E-05 32964.3757 751 -209.555268 0.922E-04 0.368232 0.996E-03 0.005555 0.886E-05 32969.5044 752 -209.555267 0.921E-04 0.368225 0.995E-03 0.005555 0.884E-05 32975.0880 753 -209.555272 0.921E-04 0.368271 0.995E-03 0.005556 0.885E-05 32977.1140 754 -209.555273 0.920E-04 0.368290 0.994E-03 0.005556 0.884E-05 32990.0258 756 -209.555272 0.918E-04 0.368273 0.992E-03 0.005556 0.882E-05 32993.9812 757 -209.555270 0.917E-04 0.368249 0.991E-03 0.005555 0.881E-05 33006.4719 758 -209.555270 0.916E-04 0.368244 0.989E-03 0.005555 0.880E-05 33016.9705 760 -209.555269 0.914E-04 0.368221 0.987E-03 0.005555 0.878E-05 33034.9906 761 -209.555268 0.913E-04 0.368208 0.986E-03 0.005555 0.877E-05 33043.0329 762 -209.555265 0.912E-04 0.368173 0.985E-03 0.005555 0.876E-05 33049.2707 763 -209.555263 0.911E-04 0.368146 0.984E-03 0.005555 0.875E-05 33052.5815 764 -209.555260 0.910E-04 0.368119 0.983E-03 0.005555 0.874E-05 33067.7392 766 -209.555255 0.909E-04 0.368064 0.982E-03 0.005554 0.873E-05 33071.8515 767 -209.555260 0.908E-04 0.368110 0.981E-03 0.005555 0.873E-05 33078.8175 768 -209.555255 0.908E-04 0.368062 0.981E-03 0.005554 0.872E-05 33093.0409 769 -209.555254 0.907E-04 0.368046 0.980E-03 0.005554 0.871E-05 33097.8528 770 -209.555250 0.907E-04 0.368003 0.980E-03 0.005554 0.871E-05 33119.7425 772 -209.555253 0.906E-04 0.368047 0.979E-03 0.005554 0.869E-05 33136.5034 773 -209.555248 0.906E-04 0.367990 0.979E-03 0.005553 0.870E-05 33143.4705 774 -209.555243 0.906E-04 0.367945 0.979E-03 0.005553 0.869E-05 33146.4722 775 -209.555249 0.906E-04 0.368012 0.980E-03 0.005554 0.870E-05 33169.2230 776 -209.555249 0.905E-04 0.368009 0.979E-03 0.005554 0.869E-05 33174.0993 777 -209.555246 0.905E-04 0.367981 0.978E-03 0.005553 0.868E-05 33177.1918 778 -209.555251 0.905E-04 0.368035 0.978E-03 0.005554 0.868E-05 33182.4830 779 -209.555249 0.904E-04 0.368015 0.977E-03 0.005554 0.868E-05 33196.1572 781 -209.555250 0.902E-04 0.368025 0.975E-03 0.005554 0.865E-05 33203.5301 782 -209.555245 0.902E-04 0.367971 0.975E-03 0.005553 0.866E-05 33208.7357 783 -209.555242 0.901E-04 0.367944 0.974E-03 0.005553 0.865E-05 33221.1192 785 -209.555238 0.900E-04 0.367889 0.973E-03 0.005553 0.863E-05 33223.2522 786 -209.555238 0.899E-04 0.367893 0.972E-03 0.005553 0.862E-05 33237.1887 787 -209.555244 0.899E-04 0.367963 0.973E-03 0.005553 0.862E-05 33247.8456 789 -209.555248 0.899E-04 0.367990 0.972E-03 0.005553 0.862E-05 33253.5179 790 -209.555243 0.899E-04 0.367936 0.972E-03 0.005553 0.862E-05 33259.6692 791 -209.555238 0.899E-04 0.367883 0.973E-03 0.005553 0.862E-05 33272.3506 794 -209.555234 0.893E-04 0.367842 0.966E-03 0.005552 0.856E-05 33281.1318 795 -209.555234 0.891E-04 0.367839 0.965E-03 0.005552 0.855E-05 33288.6693 796 -209.555236 0.891E-04 0.367862 0.964E-03 0.005553 0.854E-05 33298.5028 797 -209.555238 0.890E-04 0.367880 0.963E-03 0.005553 0.853E-05 33305.3361 798 -209.555237 0.889E-04 0.367867 0.962E-03 0.005553 0.852E-05 33308.9614 799 -209.555242 0.889E-04 0.367922 0.962E-03 0.005553 0.853E-05 33328.8355 800 -209.555242 0.888E-04 0.367916 0.961E-03 0.005553 0.852E-05 33350.0671 801 -209.555241 0.887E-04 0.367906 0.960E-03 0.005553 0.851E-05 33357.0511 802 -209.555241 0.886E-04 0.367907 0.959E-03 0.005553 0.850E-05 33366.1378 803 -209.555239 0.885E-04 0.367882 0.958E-03 0.005553 0.849E-05 33369.8081 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 5.552851807983311E-003 ------- .. >>>>> [ RES MEM : 8.281872 GB ] [ VIRT MEM : 20.163246 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50552.340800 s ] [ CPU TIME: 6431337.504390 s ] <<<<< .. * Number of generators 5242853 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 8.283283 GB ] [ VIRT MEM : 20.163246 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50552.447906 s ] [ CPU TIME: 6431338.241993 s ] <<<<< .. * Number of selectors 5242853 * pt2_n_tasks_max 525 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9392193204335226 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -209.51084386 # PT2 -0.04439497 0.00008852 # rPT2 -0.04414981 0.00008803 # # E+PT2 -209.55523883 0.00008852 # E+rPT2 -209.55499367 0.00008803 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 2.746212859241683E-003 E = -209.510843860533 Variance = 0.367881988750317 +/- 9.578547009303959E-004 PT norm = 7.451745975261979E-002 +/- 5.699228648188129E-005 PT2 = -4.439496507953845E-002 +/- 8.852316447980162E-005 rPT2 = -4.414980773980835E-002 +/- 8.803432293055212E-005 E+PT2 = -209.555238825612 +/- 8.852316447980162E-005 E+rPT2 = -209.554993668273 +/- 8.803432293055212E-005 ----- Energy components ================= State 1 --------- Vnn = 161.275575866652 Ven = -810.286972534344 Vee = 230.139137635956 Vecp = 0.000000000000000E+000 T = 209.361415171203 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0505 -209.58352542 -0.0568 -209.58450749 -0.0633 -209.58547262 -0.0704 -209.58610214 -0.0785 -209.58642860 -0.0885 -209.58660149 -0.1020 -209.58599755 =========== =================== * Number of unique alpha determinants 554120 * Number of unique beta determinants 554066 .. >>>>> [ RES MEM : 7.419407 GB ] [ VIRT MEM : 20.478783 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50970.093295 s ] [ CPU TIME: 6477773.067050 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10485760 * Number of threads for diagonalization 128 * Memory(Gb) 17.59618288651109 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -209.5108438605 0.002746 0.127E-02 1 -209.5205081916 0.002528 0.167E-03 2 -209.5207599796 0.002636 0.144E-04 3 -209.5207973680 0.002678 0.149E-05 4 -209.5208050290 0.002686 0.325E-06 5 -209.5208071387 0.002685 0.100E-06 6 -209.5208077660 0.002687 0.286E-07 7 -209.5208079421 0.002688 0.731E-08 8 -209.5208079841 0.002688 0.175E-08 9 -209.5208079937 0.002688 0.435E-09 10 -209.5208079960 0.002688 0.118E-09 11 -209.5208079967 0.002688 0.338E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 18.764500 GB ] [ VIRT MEM : 34.486603 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55355.724633 s ] [ CPU TIME: 6982298.198261 s ] <<<<< .. .. >>>>> [ RES MEM : 7.280067 GB ] [ VIRT MEM : 20.306896 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55356.824890 s ] [ CPU TIME: 6982307.606061 s ] <<<<< .. * Energy of state 1 -209.5208079967024 * S^2 of state 1 0.2688075709590477E-02 * Saved determinants 10485760 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 7.270454 GB ] [ VIRT MEM : 20.306896 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55422.857908 s ] [ CPU TIME: 6982875.107098 s ] <<<<< .. * Number of generators 10485732 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 6.683186 GB ] [ VIRT MEM : 18.646217 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55426.324154 s ] [ CPU TIME: 6983095.389097 s ] <<<<< .. * Number of selectors 10485732 * pt2_n_tasks_max 638 * PT2 Energy denominator -209.5208079967024 .. >>>>> [ RES MEM : 8.260033 GB ] [ VIRT MEM : 20.335678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55431.195599 s ] [ CPU TIME: 6983599.703701 s ] <<<<< .. * Number of generators 10485732 * Number of comb teeth 100 .. >>>>> [ RES MEM : 8.260033 GB ] [ VIRT MEM : 20.335678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55431.419288 s ] [ CPU TIME: 6983599.927216 s ] <<<<< .. * Number of selectors 10485732 * pt2_n_tasks_max 638 * Number of tasks 10972618 * Number of fragmented tasks 10530 * Number of threads for PT2 128 * Memory (Gb) 37.83436991140246 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -209.560906 0.971E-03 0.340041 0.722E-02 0.004897 0.121E-03 7754.6165 4 -209.560193 0.100E-02 0.332881 0.915E-02 0.004819 0.115E-03 9431.6909 5 -209.559230 0.128E-02 0.323284 0.124E-01 0.004723 0.134E-03 10827.8973 6 -209.559133 0.104E-02 0.322045 0.101E-01 0.004719 0.108E-03 12236.8699 7 -209.559041 0.865E-03 0.321944 0.839E-02 0.004704 0.905E-04 13222.1341 8 -209.559394 0.830E-03 0.327032 0.895E-02 0.004730 0.823E-04 14625.1069 9 -209.559313 0.735E-03 0.326096 0.791E-02 0.004722 0.735E-04 15940.9227 10 -209.559076 0.698E-03 0.322905 0.775E-02 0.004708 0.669E-04 16109.6681 11 -209.559689 0.886E-03 0.329282 0.954E-02 0.004769 0.869E-04 16329.1385 12 -209.559974 0.858E-03 0.332159 0.917E-02 0.004797 0.841E-04 17107.0398 13 -209.559699 0.841E-03 0.329288 0.895E-02 0.004770 0.827E-04 17379.4121 14 -209.559871 0.798E-03 0.332035 0.874E-02 0.004777 0.767E-04 18144.6877 15 -209.559855 0.742E-03 0.332065 0.813E-02 0.004774 0.714E-04 18908.2037 16 -209.559774 0.698E-03 0.331349 0.763E-02 0.004765 0.674E-04 18993.6748 17 -209.559713 0.661E-03 0.330588 0.724E-02 0.004759 0.636E-04 19222.1201 18 -209.559661 0.625E-03 0.329734 0.687E-02 0.004757 0.600E-04 19759.5289 19 -209.559702 0.592E-03 0.330362 0.653E-02 0.004758 0.567E-04 20696.9013 20 -209.559532 0.589E-03 0.328573 0.646E-02 0.004741 0.566E-04 21628.4321 21 -209.559708 0.587E-03 0.330569 0.647E-02 0.004758 0.563E-04 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0.004712 0.764E-05 72339.3132 1194 -209.559266 0.793E-04 0.325885 0.854E-03 0.004711 0.763E-05 72351.9758 1195 -209.559267 0.792E-04 0.325904 0.854E-03 0.004711 0.763E-05 72368.4326 1196 -209.559268 0.792E-04 0.325918 0.853E-03 0.004712 0.762E-05 72373.7771 1197 -209.559269 0.791E-04 0.325923 0.853E-03 0.004712 0.762E-05 72383.5958 1198 -209.559268 0.790E-04 0.325913 0.852E-03 0.004712 0.761E-05 72389.7390 1199 -209.559268 0.790E-04 0.325916 0.851E-03 0.004712 0.761E-05 72415.3220 1200 -209.559268 0.789E-04 0.325904 0.851E-03 0.004712 0.760E-05 72424.6002 1201 -209.559266 0.789E-04 0.325883 0.850E-03 0.004711 0.760E-05 72431.7048 1202 -209.559265 0.788E-04 0.325869 0.850E-03 0.004711 0.759E-05 72438.7071 1203 -209.559262 0.788E-04 0.325835 0.850E-03 0.004711 0.759E-05 72460.9764 1204 -209.559265 0.788E-04 0.325864 0.849E-03 0.004711 0.759E-05 72461.9813 1205 -209.559265 0.787E-04 0.325868 0.849E-03 0.004711 0.758E-05 72474.7662 1206 -209.559260 0.788E-04 0.325813 0.850E-03 0.004711 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72692.4386 1225 -209.559261 0.778E-04 0.325837 0.839E-03 0.004711 0.750E-05 72701.7978 1226 -209.559266 0.779E-04 0.325883 0.839E-03 0.004711 0.751E-05 72707.7090 1227 -209.559265 0.779E-04 0.325874 0.839E-03 0.004711 0.750E-05 72714.3672 1228 -209.559264 0.778E-04 0.325865 0.838E-03 0.004711 0.750E-05 72741.4454 1229 -209.559262 0.778E-04 0.325845 0.838E-03 0.004711 0.749E-05 72759.4770 1230 -209.559261 0.777E-04 0.325834 0.837E-03 0.004711 0.749E-05 72763.5955 1231 -209.559260 0.776E-04 0.325820 0.836E-03 0.004711 0.748E-05 72791.4802 1232 -209.559256 0.777E-04 0.325780 0.837E-03 0.004710 0.749E-05 72796.9953 1233 -209.559254 0.776E-04 0.325761 0.836E-03 0.004710 0.748E-05 72812.0161 1234 -209.559258 0.777E-04 0.325801 0.837E-03 0.004711 0.749E-05 72828.1555 1235 -209.559258 0.776E-04 0.325799 0.836E-03 0.004711 0.748E-05 72829.1591 1236 -209.559258 0.776E-04 0.325797 0.835E-03 0.004711 0.748E-05 72835.5003 1237 -209.559261 0.775E-04 0.325819 0.835E-03 0.004711 0.748E-05 72842.8861 1238 -209.559258 0.775E-04 0.325787 0.835E-03 0.004711 0.747E-05 72871.4652 1239 -209.559255 0.775E-04 0.325760 0.835E-03 0.004710 0.747E-05 72878.6690 1240 -209.559255 0.775E-04 0.325752 0.834E-03 0.004710 0.747E-05 72886.6025 1241 -209.559256 0.774E-04 0.325764 0.833E-03 0.004711 0.746E-05 72894.0709 1242 -209.559257 0.774E-04 0.325781 0.833E-03 0.004711 0.746E-05 72916.4379 1243 -209.559261 0.774E-04 0.325815 0.833E-03 0.004711 0.746E-05 72922.9516 1244 -209.559260 0.773E-04 0.325801 0.832E-03 0.004711 0.746E-05 72928.8169 1245 -209.559260 0.773E-04 0.325797 0.832E-03 0.004711 0.745E-05 72945.4426 1246 -209.559260 0.772E-04 0.325802 0.831E-03 0.004711 0.745E-05 72960.0661 1247 -209.559261 0.771E-04 0.325813 0.830E-03 0.004711 0.744E-05 72970.8349 1248 -209.559260 0.771E-04 0.325805 0.830E-03 0.004711 0.743E-05 72976.9341 1249 -209.559259 0.770E-04 0.325806 0.829E-03 0.004711 0.743E-05 72982.0443 1250 -209.559259 0.770E-04 0.325801 0.828E-03 0.004711 0.742E-05 73007.0135 1252 -209.559261 0.769E-04 0.325813 0.827E-03 0.004711 0.741E-05 73016.6190 1253 -209.559258 0.768E-04 0.325794 0.827E-03 0.004711 0.741E-05 73035.1848 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 4.710813472150205E-003 ------- .. >>>>> [ RES MEM : 12.690708 GB ] [ VIRT MEM : 25.204361 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128513.738251 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 10485732 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 12.690708 GB ] [ VIRT MEM : 25.204361 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128513.987317 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 10485732 * pt2_n_tasks_max 638 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9476083397972704 Summary at N_det = 10485760 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -209.52080800 # PT2 -0.03845048 0.00007683 # rPT2 -0.03827020 0.00007647 # # E+PT2 -209.55925848 0.00007683 # E+rPT2 -209.55907819 0.00007647 # ============ ============================= N_det = 10485760 N_states = 1 * State 1 < S^2 > = 2.688075709590477E-003 E = -209.520807996702 Variance = 0.325793873717916 +/- 8.268832060769207E-004 PT norm = 6.863536604513890E-002 +/- 5.398489613594158E-005 PT2 = -3.845047918962708E-002 +/- 7.683015183567117E-005 rPT2 = -3.827019543737885E-002 +/- 7.646991632363957E-005 E+PT2 = -209.559258475892 +/- 7.683015183567117E-005 E+rPT2 = -209.559078192140 +/- 7.646991632363957E-005 ----- Energy components ================= State 1 --------- Vnn = 161.275575866652 Ven = -810.298645843064 Vee = 230.118994685824 Vecp = 0.000000000000000E+000 T = 209.383267293885 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0441 -209.58566422 -0.0505 -209.58464306 -0.0568 -209.58479705 -0.0633 -209.58531813 -0.0704 -209.58578085 -0.0785 -209.58608734 -0.0885 -209.58629214 =========== =================== * Number of unique alpha determinants 944673 * Number of unique beta determinants 944644 .. >>>>> [ RES MEM : 12.640415 GB ] [ VIRT MEM : 27.138718 GB ] <<<<< .. .. >>>>> [ WALL TIME: 130469.331545 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20971520 * Number of threads for diagonalization 128 * Memory(Gb) 34.33366981893778 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -209.5208079967 0.002688 0.117E-02 1 -209.5299191480 0.002376 0.136E-03 2 -209.5301628220 0.002474 0.134E-04 3 -209.5301970150 0.002507 0.145E-05 4 -209.5302043903 0.002510 0.294E-06 5 -209.5302063181 0.002507 0.874E-07 6 -209.5302068610 0.002507 0.264E-07 7 -209.5302070245 0.002507 0.746E-08 8 -209.5302070691 0.002507 0.200E-08 9 -209.5302070804 0.002507 0.533E-09 10 -209.5302070834 0.002507 0.149E-09 11 -209.5302070842 0.002507 0.416E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 35.468643 GB ] [ VIRT MEM : 55.326233 GB ] <<<<< .. .. >>>>> [ WALL TIME: 150413.011118 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 12.499836 GB ] [ VIRT MEM : 26.966839 GB ] <<<<< .. .. >>>>> [ WALL TIME: 150415.068789 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -209.5302070842007 * S^2 of state 1 0.2507481659994994E-02 * Saved determinants 20971520 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 12.492016 GB ] [ VIRT MEM : 26.966839 GB ] <<<<< .. .. >>>>> [ WALL TIME: 150540.645980 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 20971459 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 11.609894 GB ] [ VIRT MEM : 24.326588 GB ] <<<<< .. .. >>>>> [ WALL TIME: 150547.681964 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 20971459 * pt2_n_tasks_max 638 * PT2 Energy denominator -209.5302070842007 .. >>>>> [ RES MEM : 14.905361 GB ] [ VIRT MEM : 27.771744 GB ] <<<<< .. .. >>>>> [ WALL TIME: 150557.855626 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 20971459 * Number of comb teeth 100 .. >>>>> [ RES MEM : 14.905361 GB ] [ VIRT MEM : 27.771744 GB ] <<<<< .. .. >>>>> [ WALL TIME: 150558.290314 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 20971459 * pt2_n_tasks_max 638 * Number of tasks 21477154 * Number of fragmented tasks 11186 * Number of threads for PT2 128 * Memory (Gb) 38.97772814679891 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -209.565168 0.179E-02 0.310941 0.163E-01 0.004109 0.185E-03 1997.6431 4 -209.564215 0.159E-02 0.299485 0.166E-01 0.004027 0.153E-03 2249.6343 5 -209.565339 0.170E-02 0.310721 0.174E-01 0.004141 0.168E-03 2491.9478 6 -209.565512 0.138E-02 0.313620 0.143E-01 0.004145 0.135E-03 2716.2527 7 -209.564843 0.135E-02 0.306187 0.143E-01 0.004085 0.129E-03 2893.2795 8 -209.564975 0.117E-02 0.307127 0.123E-01 0.004104 0.113E-03 3111.6437 9 -209.564947 0.102E-02 0.306802 0.108E-01 0.004100 0.981E-04 3294.9724 10 -209.564945 0.911E-03 0.307554 0.966E-02 0.004092 0.878E-04 3347.2421 11 -209.565017 0.822E-03 0.308980 0.880E-02 0.004092 0.788E-04 3376.7772 12 -209.564886 0.760E-03 0.307266 0.820E-02 0.004081 0.727E-04 3490.8433 13 -209.564851 0.699E-03 0.307004 0.753E-02 0.004077 0.668E-04 3547.5055 14 -209.564886 0.647E-03 0.306978 0.696E-02 0.004085 0.622E-04 3675.7846 15 -209.564852 0.602E-03 0.305950 0.655E-02 0.004088 0.577E-04 3777.2688 16 -209.564849 0.562E-03 0.305942 0.612E-02 0.004088 0.538E-04 3781.6431 17 -209.564846 0.527E-03 0.305933 0.575E-02 0.004087 0.505E-04 3821.4020 18 -209.564564 0.573E-03 0.302789 0.628E-02 0.004063 0.538E-04 3933.9555 19 -209.564426 0.562E-03 0.301174 0.619E-02 0.004051 0.526E-04 4092.2668 20 -209.564633 0.573E-03 0.303325 0.626E-02 0.004072 0.544E-04 4244.2309 21 -209.564365 0.609E-03 0.300352 0.667E-02 0.004048 0.570E-04 4259.3401 22 -209.564219 0.599E-03 0.298828 0.653E-02 0.004035 0.563E-04 4310.2842 23 -209.564238 0.572E-03 0.299108 0.625E-02 0.004036 0.538E-04 4341.3095 24 -209.564214 0.548E-03 0.298687 0.599E-02 0.004035 0.514E-04 4414.6136 25 -209.564207 0.526E-03 0.298282 0.576E-02 0.004038 0.493E-04 4439.6090 26 -209.564265 0.508E-03 0.298810 0.556E-02 0.004045 0.479E-04 4453.5882 27 -209.564274 0.489E-03 0.299018 0.535E-02 0.004045 0.460E-04 4599.1695 28 -209.564184 0.479E-03 0.298130 0.523E-02 0.004035 0.455E-04 4697.4344 29 -209.564089 0.472E-03 0.297088 0.515E-02 0.004026 0.448E-04 4802.5182 30 -209.564095 0.456E-03 0.297265 0.498E-02 0.004025 0.432E-04 4920.5082 31 -209.564010 0.449E-03 0.296222 0.493E-02 0.004019 0.423E-04 4937.0642 32 -209.563955 0.438E-03 0.295748 0.480E-02 0.004013 0.413E-04 5052.7453 33 -209.563865 0.433E-03 0.294727 0.474E-02 0.004005 0.409E-04 5114.7051 34 -209.563843 0.421E-03 0.294719 0.459E-02 0.004001 0.399E-04 5229.8502 35 -209.563850 0.408E-03 0.294626 0.446E-02 0.004003 0.387E-04 5244.6772 36 -209.563789 0.401E-03 0.293923 0.439E-02 0.003998 0.380E-04 5304.5397 37 -209.563685 0.404E-03 0.292811 0.442E-02 0.003988 0.382E-04 5337.5696 38 -209.563792 0.407E-03 0.294321 0.456E-02 0.003994 0.377E-04 5365.7331 39 -209.563708 0.406E-03 0.293410 0.453E-02 0.003986 0.375E-04 5378.7735 40 -209.563747 0.397E-03 0.293883 0.443E-02 0.003989 0.367E-04 5413.5194 41 -209.563700 0.390E-03 0.293617 0.433E-02 0.003982 0.365E-04 5496.3040 42 -209.563752 0.384E-03 0.294263 0.428E-02 0.003987 0.359E-04 5575.5792 43 -209.563827 0.381E-03 0.295286 0.430E-02 0.003992 0.352E-04 5671.1367 44 -209.563815 0.373E-03 0.295173 0.421E-02 0.003991 0.345E-04 5691.2388 45 -209.563822 0.364E-03 0.295177 0.411E-02 0.003992 0.337E-04 5728.5548 47 -209.563809 0.350E-03 0.294827 0.397E-02 0.003993 0.323E-04 5800.1303 48 -209.563951 0.372E-03 0.296483 0.423E-02 0.004006 0.341E-04 5828.1607 49 -209.563912 0.366E-03 0.295999 0.417E-02 0.004003 0.336E-04 5864.3813 50 -209.563897 0.359E-03 0.295919 0.409E-02 0.004001 0.330E-04 5899.4502 51 -209.563818 0.361E-03 0.295017 0.411E-02 0.003993 0.332E-04 5939.4881 52 -209.563890 0.361E-03 0.295787 0.410E-02 0.004001 0.333E-04 5982.2305 53 -209.563856 0.356E-03 0.295409 0.404E-02 0.003998 0.328E-04 6004.1816 54 -209.563802 0.354E-03 0.294892 0.400E-02 0.003992 0.328E-04 6021.3116 55 -209.563831 0.348E-03 0.295309 0.394E-02 0.003994 0.322E-04 6065.0142 56 -209.563831 0.341E-03 0.295413 0.386E-02 0.003993 0.316E-04 6067.5306 58 -209.563715 0.341E-03 0.294102 0.387E-02 0.003982 0.316E-04 6109.0615 61 -209.563570 0.341E-03 0.292659 0.382E-02 0.003967 0.320E-04 6154.9826 62 -209.563620 0.339E-03 0.293071 0.378E-02 0.003973 0.320E-04 6177.3162 63 -209.563610 0.334E-03 0.292879 0.373E-02 0.003973 0.315E-04 6197.1092 65 -209.563573 0.330E-03 0.292345 0.369E-02 0.003970 0.310E-04 6245.3813 67 -209.563569 0.322E-03 0.292195 0.360E-02 0.003971 0.302E-04 6248.6870 68 -209.563559 0.317E-03 0.292028 0.355E-02 0.003970 0.298E-04 6262.7031 69 -209.563572 0.313E-03 0.292240 0.351E-02 0.003971 0.294E-04 6284.1087 70 -209.563575 0.309E-03 0.292305 0.346E-02 0.003971 0.290E-04 6308.9030 71 -209.563567 0.304E-03 0.292225 0.341E-02 0.003970 0.286E-04 6336.8115 72 -209.563547 0.300E-03 0.292036 0.336E-02 0.003968 0.282E-04 6350.4329 74 -209.563528 0.293E-03 0.291825 0.328E-02 0.003966 0.275E-04 6402.0214 75 -209.563541 0.289E-03 0.291846 0.323E-02 0.003969 0.272E-04 6414.0886 76 -209.563560 0.286E-03 0.292143 0.320E-02 0.003970 0.269E-04 6422.4079 77 -209.563506 0.287E-03 0.291522 0.322E-02 0.003965 0.270E-04 6462.4985 78 -209.563463 0.286E-03 0.291096 0.321E-02 0.003961 0.268E-04 6488.7167 79 -209.563395 0.290E-03 0.290348 0.325E-02 0.003954 0.272E-04 6499.0881 80 -209.563404 0.287E-03 0.290427 0.321E-02 0.003955 0.268E-04 6526.8416 81 -209.563412 0.283E-03 0.290444 0.317E-02 0.003957 0.266E-04 6541.8536 82 -209.563444 0.282E-03 0.290801 0.316E-02 0.003960 0.264E-04 6550.9266 83 -209.563419 0.279E-03 0.290557 0.313E-02 0.003957 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0.286682 0.729E-03 0.003937 0.638E-05 14128.2156 1925 -209.563140 0.664E-04 0.286764 0.723E-03 0.003937 0.634E-05 14148.2314 1959 -209.563149 0.661E-04 0.286870 0.720E-03 0.003938 0.630E-05 14156.0119 1960 -209.563146 0.661E-04 0.286838 0.721E-03 0.003938 0.630E-05 14157.3439 1978 -209.563136 0.657E-04 0.286726 0.717E-03 0.003937 0.627E-05 14167.6135 1979 -209.563134 0.657E-04 0.286709 0.717E-03 0.003937 0.627E-05 14212.7010 2089 -209.563154 0.641E-04 0.286937 0.699E-03 0.003938 0.611E-05 14218.2049 2090 -209.563153 0.641E-04 0.286924 0.699E-03 0.003938 0.610E-05 14221.7723 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 3.938410707495785E-003 ------- .. >>>>> [ RES MEM : 18.602245 GB ] [ VIRT MEM : 32.291813 GB ] <<<<< .. .. >>>>> [ WALL TIME: 164859.769209 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 20971459 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 18.602245 GB ] [ VIRT MEM : 32.291813 GB ] <<<<< .. .. >>>>> [ WALL TIME: 164860.244365 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 20971459 * pt2_n_tasks_max 638 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9553099548560265 Summary at N_det = 20971520 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -209.53020708 # PT2 -0.03295023 0.00006366 # rPT2 -0.03282097 0.00006341 # # E+PT2 -209.56315731 0.00006366 # E+rPT2 -209.56302805 0.00006341 # ============ ============================= N_det = 20971520 N_states = 1 * State 1 < S^2 > = 2.507481659994994E-003 E = -209.530207084201 Variance = 0.286999357106317 +/- 6.951134515499384E-004 PT norm = 6.275675826152738E-002 +/- 4.827773882426389E-005 PT2 = -3.295022853598301E-002 +/- 6.366143887244213E-005 rPT2 = -3.282096609169712E-002 +/- 6.341169756377647E-005 E+PT2 = -209.563157312737 +/- 6.366143887244213E-005 E+rPT2 = -209.563028050292 +/- 6.341169756377647E-005 ----- Energy components ================= State 1 --------- Vnn = 161.275575866652 Ven = -810.307979366161 Vee = 230.099126537530 Vecp = 0.000000000000000E+000 T = 209.403069877778 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0383 -209.58681823 -0.0441 -209.58626884 -0.0505 -209.58545934 -0.0568 -209.58531805 -0.0633 -209.58554480 -0.0704 -209.58582576 -0.0785 -209.58604378 =========== =================== * Number of unique alpha determinants 1636546 * Number of unique beta determinants 1636289 .. >>>>> [ RES MEM : 24.195045 GB ] [ VIRT MEM : 41.038445 GB ] <<<<< .. .. >>>>> [ WALL TIME: 165874.320386 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 41943040 * Number of threads for diagonalization 128 * Memory(Gb) 67.34026555344462 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -209.5302070842 0.002507 0.106E-02 1 -209.5385922558 0.002123 0.124E-03 2 -209.5388281447 0.002213 0.136E-04 3 -209.5388615629 0.002241 0.150E-05 4 -209.5388691351 0.002243 0.339E-06 5 -209.5388712377 0.002239 0.108E-06 6 -209.5388719350 0.002238 0.381E-07 7 -209.5388721686 0.002238 0.112E-07 8 -209.5388722362 0.002238 0.324E-08 9 -209.5388722549 0.002238 0.934E-09 10 -209.5388722602 0.002238 0.285E-09 11 -209.5388722618 0.002238 0.893E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 69.837444 GB ] [ VIRT MEM : 97.413460 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174944.371080 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 23.899887 GB ] [ VIRT MEM : 40.694691 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174948.291205 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -209.5388722618083 * S^2 of state 1 0.2238233865014254E-02 * Saved determinants 41943040 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 23.891438 GB ] [ VIRT MEM : 40.694691 GB ] <<<<< .. .. >>>>> [ WALL TIME: 175185.277976 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 41942917 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 21.862812 GB ] [ VIRT MEM : 35.424801 GB ] <<<<< .. .. >>>>> [ WALL TIME: 175199.429907 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 41942917 * pt2_n_tasks_max 638 * PT2 Energy denominator -209.5388722618083 .. >>>>> [ RES MEM : 28.208973 GB ] [ VIRT MEM : 42.159184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 175220.727854 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 41942917 * Number of comb teeth 100 .. >>>>> [ RES MEM : 28.208973 GB ] [ VIRT MEM : 42.159184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 175221.640343 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 41942917 * pt2_n_tasks_max 638 * Number of tasks 42483251 * Number of fragmented tasks 12144 * Number of threads for PT2 128 * Memory (Gb) 41.26444475572556 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -209.566379 0.950E-03 0.247798 0.975E-02 0.003192 0.844E-04 2462.4399 4 -209.565940 0.801E-03 0.241764 0.928E-02 0.003162 0.665E-04 3006.7774 5 -209.566552 0.891E-03 0.249345 0.107E-01 0.003209 0.710E-04 3491.8403 6 -209.566616 0.721E-03 0.250040 0.866E-02 0.003215 0.576E-04 3967.6821 7 -209.566669 0.604E-03 0.250800 0.728E-02 0.003218 0.479E-04 4288.7118 8 -209.567004 0.623E-03 0.254261 0.721E-02 0.003250 0.531E-04 4710.0693 9 -209.567133 0.564E-03 0.255907 0.655E-02 0.003260 0.482E-04 5121.4233 10 -209.566616 0.728E-03 0.250294 0.819E-02 0.003211 0.653E-04 5220.2911 11 -209.566478 0.672E-03 0.249204 0.748E-02 0.003196 0.612E-04 5312.7658 12 -209.566411 0.615E-03 0.248004 0.692E-02 0.003195 0.555E-04 5608.2084 13 -209.566114 0.641E-03 0.244805 0.714E-02 0.003166 0.587E-04 5650.7428 14 -209.565904 0.630E-03 0.242516 0.701E-02 0.003146 0.579E-04 5961.7829 15 -209.565834 0.590E-03 0.241913 0.654E-02 0.003138 0.545E-04 6144.1641 16 -209.565651 0.582E-03 0.239777 0.648E-02 0.003122 0.534E-04 6171.5771 17 -209.565912 0.607E-03 0.243004 0.691E-02 0.003143 0.544E-04 6231.6493 18 -209.565897 0.572E-03 0.242871 0.651E-02 0.003141 0.513E-04 6380.5215 19 -209.565750 0.561E-03 0.241218 0.638E-02 0.003128 0.502E-04 6720.4197 20 -209.566022 0.599E-03 0.244157 0.674E-02 0.003154 0.544E-04 7052.8308 21 -209.566016 0.569E-03 0.244063 0.641E-02 0.003153 0.517E-04 7093.6290 22 -209.566201 0.572E-03 0.246019 0.641E-02 0.003171 0.523E-04 7196.1021 23 -209.566234 0.548E-03 0.246573 0.614E-02 0.003172 0.500E-04 7276.9872 24 -209.566279 0.526E-03 0.246766 0.588E-02 0.003180 0.484E-04 7479.7792 25 -209.566374 0.513E-03 0.247847 0.575E-02 0.003188 0.471E-04 7541.1117 26 -209.566225 0.516E-03 0.246145 0.578E-02 0.003174 0.474E-04 7595.2580 27 -209.566059 0.525E-03 0.244328 0.586E-02 0.003159 0.484E-04 7875.6429 28 -209.565997 0.509E-03 0.243734 0.568E-02 0.003153 0.470E-04 8087.6245 29 -209.566125 0.508E-03 0.245040 0.563E-02 0.003165 0.471E-04 8316.0416 30 -209.566097 0.492E-03 0.244603 0.546E-02 0.003164 0.455E-04 8547.4469 31 -209.566111 0.476E-03 0.244927 0.529E-02 0.003164 0.440E-04 8597.8096 32 -209.566310 0.504E-03 0.247116 0.559E-02 0.003183 0.467E-04 8766.1422 33 -209.566216 0.498E-03 0.246043 0.553E-02 0.003176 0.459E-04 8889.0589 34 -209.566058 0.509E-03 0.244313 0.565E-02 0.003161 0.468E-04 9145.3040 35 -209.566075 0.494E-03 0.244347 0.548E-02 0.003164 0.455E-04 9207.8322 36 -209.566137 0.485E-03 0.245013 0.538E-02 0.003170 0.448E-04 9267.8012 37 -209.566067 0.477E-03 0.244222 0.529E-02 0.003164 0.440E-04 9364.7919 38 -209.566011 0.468E-03 0.243590 0.519E-02 0.003159 0.431E-04 9413.6553 39 -209.566025 0.456E-03 0.243587 0.505E-02 0.003162 0.420E-04 9447.8287 40 -209.566083 0.448E-03 0.244003 0.494E-02 0.003169 0.417E-04 9548.4126 41 -209.566148 0.442E-03 0.244547 0.485E-02 0.003177 0.414E-04 9702.6968 42 -209.566061 0.439E-03 0.243662 0.480E-02 0.003169 0.414E-04 9843.6963 43 -209.566120 0.433E-03 0.244438 0.475E-02 0.003173 0.406E-04 10018.8858 44 -209.566082 0.424E-03 0.243917 0.467E-02 0.003171 0.398E-04 10088.7899 45 -209.566050 0.415E-03 0.243637 0.457E-02 0.003167 0.389E-04 10228.6780 47 -209.566280 0.429E-03 0.246148 0.472E-02 0.003189 0.404E-04 10409.3806 48 -209.566250 0.421E-03 0.245730 0.464E-02 0.003187 0.395E-04 10438.3785 49 -209.566317 0.418E-03 0.246562 0.461E-02 0.003193 0.391E-04 10501.6377 50 -209.566309 0.409E-03 0.246336 0.452E-02 0.003193 0.383E-04 10601.0797 51 -209.566251 0.405E-03 0.245706 0.447E-02 0.003188 0.380E-04 10712.7703 52 -209.566283 0.398E-03 0.246317 0.442E-02 0.003189 0.373E-04 10763.5267 53 -209.566207 0.398E-03 0.245473 0.442E-02 0.003182 0.372E-04 10801.1765 54 -209.566201 0.391E-03 0.245522 0.434E-02 0.003180 0.366E-04 10896.0539 55 -209.566171 0.385E-03 0.245228 0.427E-02 0.003177 0.360E-04 10956.7661 56 -209.566076 0.388E-03 0.244233 0.430E-02 0.003168 0.364E-04 10969.6693 58 -209.566029 0.378E-03 0.243678 0.417E-02 0.003164 0.357E-04 11083.0376 60 -209.566055 0.368E-03 0.243740 0.405E-02 0.003168 0.348E-04 11127.0916 61 -209.566024 0.363E-03 0.243428 0.399E-02 0.003165 0.344E-04 11138.8790 62 -209.566048 0.358E-03 0.243632 0.393E-02 0.003168 0.340E-04 11205.2360 63 -209.565988 0.357E-03 0.242921 0.394E-02 0.003163 0.338E-04 11280.6938 65 -209.566005 0.346E-03 0.243140 0.382E-02 0.003165 0.327E-04 11307.2967 67 -209.566129 0.347E-03 0.244432 0.382E-02 0.003177 0.328E-04 11345.9936 68 -209.566092 0.343E-03 0.244109 0.378E-02 0.003172 0.326E-04 11383.7482 69 -209.566096 0.338E-03 0.244194 0.372E-02 0.003172 0.321E-04 11448.6746 71 -209.566143 0.337E-03 0.244694 0.367E-02 0.003177 0.323E-04 11526.5816 72 -209.566123 0.333E-03 0.244554 0.362E-02 0.003174 0.319E-04 11536.8408 73 -209.566197 0.336E-03 0.245388 0.367E-02 0.003181 0.322E-04 11553.0966 74 -209.566219 0.333E-03 0.245621 0.363E-02 0.003183 0.318E-04 11624.7590 75 -209.566205 0.328E-03 0.245429 0.359E-02 0.003182 0.314E-04 11639.0774 76 -209.566276 0.332E-03 0.246212 0.362E-02 0.003189 0.317E-04 11693.6973 77 -209.566327 0.330E-03 0.246936 0.363E-02 0.003192 0.314E-04 11749.1876 78 -209.566349 0.327E-03 0.247216 0.359E-02 0.003193 0.310E-04 11811.4954 80 -209.566426 0.329E-03 0.248134 0.363E-02 0.003200 0.312E-04 11891.1837 81 -209.566400 0.326E-03 0.247833 0.360E-02 0.003197 0.309E-04 11915.2484 82 -209.566353 0.325E-03 0.247318 0.359E-02 0.003193 0.308E-04 11973.9340 83 -209.566342 0.322E-03 0.247188 0.355E-02 0.003192 0.304E-04 11981.3769 84 -209.566346 0.318E-03 0.247149 0.351E-02 0.003193 0.301E-04 12022.3021 85 -209.566351 0.314E-03 0.247222 0.346E-02 0.003193 0.297E-04 12066.0634 86 -209.566368 0.311E-03 0.247458 0.343E-02 0.003195 0.294E-04 12121.2456 87 -209.566376 0.307E-03 0.247525 0.339E-02 0.003195 0.291E-04 12186.6391 89 -209.566370 0.301E-03 0.247444 0.333E-02 0.003195 0.284E-04 12233.7058 90 -209.566390 0.298E-03 0.247636 0.329E-02 0.003197 0.282E-04 12246.3731 91 -209.566419 0.296E-03 0.247845 0.326E-02 0.003201 0.281E-04 12321.6696 92 -209.566422 0.293E-03 0.247827 0.322E-02 0.003202 0.278E-04 12350.8094 93 -209.566439 0.290E-03 0.247999 0.319E-02 0.003203 0.276E-04 12401.1715 94 -209.566420 0.288E-03 0.247755 0.317E-02 0.003202 0.273E-04 12411.5265 96 -209.566394 0.282E-03 0.247516 0.311E-02 0.003199 0.268E-04 12491.8984 97 -209.566406 0.280E-03 0.247658 0.308E-02 0.003200 0.266E-04 12537.1608 98 -209.566396 0.277E-03 0.247551 0.305E-02 0.003199 0.263E-04 12566.9852 100 -209.566379 0.271E-03 0.247341 0.299E-02 0.003197 0.258E-04 12575.8440 101 -209.566374 0.269E-03 0.247272 0.296E-02 0.003197 0.255E-04 12624.0669 103 -209.566351 0.268E-03 0.246955 0.295E-02 0.003195 0.254E-04 12681.3143 104 -209.566450 0.283E-03 0.247986 0.309E-02 0.003205 0.270E-04 12740.0884 105 -209.566441 0.280E-03 0.247881 0.307E-02 0.003204 0.267E-04 12813.2435 107 -209.566441 0.275E-03 0.247850 0.301E-02 0.003205 0.262E-04 12872.0426 110 -209.566408 0.268E-03 0.247609 0.293E-02 0.003200 0.256E-04 12906.4840 111 -209.566453 0.269E-03 0.248044 0.294E-02 0.003205 0.258E-04 12971.6636 112 -209.566415 0.270E-03 0.247590 0.294E-02 0.003202 0.258E-04 12999.4006 113 -209.566411 0.267E-03 0.247512 0.292E-02 0.003202 0.255E-04 13038.9685 114 -209.566422 0.265E-03 0.247589 0.289E-02 0.003203 0.254E-04 13071.0213 115 -209.566458 0.265E-03 0.247867 0.288E-02 0.003208 0.255E-04 13123.6990 116 -209.566448 0.263E-03 0.247763 0.286E-02 0.003207 0.253E-04 13140.5539 117 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0.249410 0.852E-03 0.003235 0.747E-05 27626.8265 1699 -209.566664 0.778E-04 0.249322 0.847E-03 0.003234 0.743E-05 27653.1130 1707 -209.566673 0.777E-04 0.249431 0.846E-03 0.003235 0.742E-05 27696.9702 1719 -209.566675 0.773E-04 0.249443 0.842E-03 0.003236 0.738E-05 27709.6882 1721 -209.566671 0.772E-04 0.249406 0.841E-03 0.003235 0.737E-05 27716.9937 1736 -209.566661 0.768E-04 0.249295 0.836E-03 0.003234 0.733E-05 27773.1316 1745 -209.566653 0.765E-04 0.249206 0.833E-03 0.003234 0.731E-05 27785.0420 1747 -209.566654 0.765E-04 0.249212 0.833E-03 0.003234 0.730E-05 27793.4888 1756 -209.566638 0.764E-04 0.249037 0.832E-03 0.003232 0.729E-05 27819.0948 1770 -209.566631 0.760E-04 0.248981 0.828E-03 0.003231 0.726E-05 27850.2369 1772 -209.566631 0.759E-04 0.248974 0.827E-03 0.003231 0.725E-05 27860.7207 1776 -209.566630 0.758E-04 0.248969 0.825E-03 0.003231 0.724E-05 27876.8602 1778 -209.566631 0.757E-04 0.248973 0.825E-03 0.003231 0.723E-05 27877.9430 1799 -209.566623 0.754E-04 0.248913 0.822E-03 0.003230 0.719E-05 27928.2134 1804 -209.566625 0.752E-04 0.248943 0.820E-03 0.003230 0.717E-05 27942.2139 1806 -209.566623 0.752E-04 0.248922 0.820E-03 0.003230 0.717E-05 27948.3716 1807 -209.566624 0.751E-04 0.248926 0.819E-03 0.003230 0.716E-05 27953.7134 1815 -209.566622 0.750E-04 0.248914 0.818E-03 0.003230 0.715E-05 27974.6537 1816 -209.566622 0.750E-04 0.248919 0.818E-03 0.003230 0.715E-05 27978.6525 1836 -209.566623 0.748E-04 0.248927 0.817E-03 0.003230 0.713E-05 28017.4474 1845 -209.566620 0.746E-04 0.248894 0.814E-03 0.003230 0.711E-05 28031.6965 1857 -209.566626 0.745E-04 0.248955 0.812E-03 0.003231 0.710E-05 28046.8283 1897 -209.566620 0.735E-04 0.248883 0.801E-03 0.003230 0.701E-05 28095.6387 1908 -209.566609 0.733E-04 0.248760 0.799E-03 0.003229 0.699E-05 28109.3479 1919 -209.566607 0.731E-04 0.248744 0.797E-03 0.003229 0.698E-05 28128.9465 1935 -209.566613 0.727E-04 0.248805 0.792E-03 0.003229 0.693E-05 28142.7585 1972 -209.566614 0.718E-04 0.248837 0.784E-03 0.003229 0.685E-05 28189.9559 1984 -209.566614 0.715E-04 0.248827 0.780E-03 0.003230 0.682E-05 28192.6050 1997 -209.566609 0.713E-04 0.248768 0.778E-03 0.003229 0.681E-05 28211.7049 2040 -209.566607 0.699E-04 0.248729 0.763E-03 0.003229 0.667E-05 28248.6784 2044 -209.566604 0.699E-04 0.248702 0.762E-03 0.003229 0.667E-05 28254.8998 2051 -209.566613 0.699E-04 0.248807 0.762E-03 0.003230 0.667E-05 28266.1203 2066 -209.566608 0.697E-04 0.248742 0.760E-03 0.003229 0.665E-05 28294.4320 2074 -209.566605 0.696E-04 0.248714 0.758E-03 0.003229 0.664E-05 28298.0930 2077 -209.566610 0.696E-04 0.248758 0.758E-03 0.003229 0.664E-05 28308.5045 2104 -209.566611 0.692E-04 0.248784 0.754E-03 0.003229 0.661E-05 28340.2958 2117 -209.566613 0.690E-04 0.248808 0.751E-03 0.003230 0.659E-05 28364.0236 2135 -209.566621 0.687E-04 0.248894 0.748E-03 0.003230 0.656E-05 28382.9296 2166 -209.566618 0.682E-04 0.248873 0.743E-03 0.003230 0.651E-05 28402.7588 2172 -209.566618 0.681E-04 0.248869 0.742E-03 0.003230 0.650E-05 28415.7260 2181 -209.566619 0.680E-04 0.248887 0.740E-03 0.003230 0.649E-05 28429.2200 2206 -209.566618 0.677E-04 0.248881 0.738E-03 0.003230 0.646E-05 28468.3907 2246 -209.566660 0.670E-04 0.249363 0.731E-03 0.003234 0.639E-05 28508.8720 2254 -209.566659 0.668E-04 0.249358 0.729E-03 0.003233 0.637E-05 28524.7074 2281 -209.566656 0.663E-04 0.249326 0.724E-03 0.003233 0.632E-05 28536.9446 2299 -209.566660 0.661E-04 0.249366 0.720E-03 0.003233 0.630E-05 28558.7670 2310 -209.566661 0.658E-04 0.249374 0.718E-03 0.003234 0.628E-05 28582.8089 2345 -209.566648 0.653E-04 0.249243 0.712E-03 0.003232 0.622E-05 28610.9914 2352 -209.566644 0.652E-04 0.249192 0.711E-03 0.003232 0.621E-05 28617.1889 2357 -209.566649 0.652E-04 0.249236 0.710E-03 0.003233 0.621E-05 28623.0776 2384 -209.566655 0.648E-04 0.249300 0.706E-03 0.003233 0.618E-05 28662.8595 2404 -209.566661 0.645E-04 0.249361 0.703E-03 0.003234 0.615E-05 28682.5700 2405 -209.566661 0.644E-04 0.249369 0.702E-03 0.003234 0.615E-05 28708.4440 2436 -209.566667 0.641E-04 0.249434 0.699E-03 0.003234 0.611E-05 28732.2572 2455 -209.566669 0.638E-04 0.249464 0.696E-03 0.003234 0.609E-05 28735.1722 2456 -209.566669 0.638E-04 0.249466 0.696E-03 0.003234 0.609E-05 28759.6120 2480 -209.566671 0.635E-04 0.249495 0.692E-03 0.003234 0.605E-05 28779.2151 2492 -209.566678 0.633E-04 0.249574 0.691E-03 0.003235 0.603E-05 28798.3925 2524 -209.566684 0.629E-04 0.249636 0.686E-03 0.003236 0.600E-05 28817.5892 2527 -209.566686 0.629E-04 0.249661 0.686E-03 0.003236 0.600E-05 28821.8639 2544 -209.566672 0.621E-04 0.249508 0.679E-03 0.003235 0.592E-05 28851.0399 2565 -209.566674 0.619E-04 0.249546 0.676E-03 0.003235 0.589E-05 28859.4296 2568 -209.566674 0.620E-04 0.249556 0.678E-03 0.003235 0.590E-05 28881.6176 2590 -209.566678 0.616E-04 0.249607 0.674E-03 0.003235 0.586E-05 28891.8907 2593 -209.566678 0.616E-04 0.249608 0.673E-03 0.003235 0.586E-05 28908.0869 2614 -209.566672 0.613E-04 0.249545 0.671E-03 0.003234 0.584E-05 28920.7189 2624 -209.566671 0.613E-04 0.249533 0.670E-03 0.003234 0.583E-05 28924.2239 2632 -209.566671 0.612E-04 0.249541 0.669E-03 0.003234 0.582E-05 28939.1802 2649 -209.566678 0.611E-04 0.249600 0.668E-03 0.003235 0.581E-05 28966.1749 2667 -209.566675 0.608E-04 0.249576 0.664E-03 0.003235 0.579E-05 28993.0048 2698 -209.566674 0.603E-04 0.249542 0.659E-03 0.003235 0.574E-05 29013.1397 2707 -209.566677 0.603E-04 0.249569 0.659E-03 0.003235 0.574E-05 29029.1707 2725 -209.566684 0.602E-04 0.249656 0.658E-03 0.003236 0.573E-05 29041.6655 2735 -209.566683 0.601E-04 0.249647 0.657E-03 0.003236 0.572E-05 29061.6709 2751 -209.566683 0.600E-04 0.249641 0.657E-03 0.003235 0.571E-05 29082.6125 2762 -209.566683 0.600E-04 0.249646 0.656E-03 0.003236 0.570E-05 29090.8923 2766 -209.566679 0.599E-04 0.249600 0.655E-03 0.003235 0.570E-05 29102.0520 2802 -209.566680 0.595E-04 0.249612 0.650E-03 0.003235 0.566E-05 29137.4590 2829 -209.566685 0.592E-04 0.249669 0.647E-03 0.003236 0.563E-05 29167.8691 2847 -209.566685 0.590E-04 0.249678 0.645E-03 0.003236 0.561E-05 29173.0698 2861 -209.566686 0.588E-04 0.249680 0.644E-03 0.003236 0.559E-05 29186.7546 2872 -209.566682 0.581E-04 0.249638 0.637E-03 0.003235 0.551E-05 29206.1093 2890 -209.566674 0.579E-04 0.249539 0.635E-03 0.003235 0.549E-05 29239.1678 2917 -209.566675 0.576E-04 0.249554 0.632E-03 0.003235 0.546E-05 29266.1207 2920 -209.566678 0.576E-04 0.249589 0.631E-03 0.003235 0.546E-05 29273.3902 2927 -209.566679 0.576E-04 0.249595 0.631E-03 0.003235 0.546E-05 29278.6187 2958 -209.566670 0.573E-04 0.249501 0.628E-03 0.003234 0.544E-05 29298.7345 2985 -209.566671 0.571E-04 0.249517 0.626E-03 0.003234 0.542E-05 29329.5327 2991 -209.566669 0.571E-04 0.249496 0.626E-03 0.003234 0.541E-05 29331.6196 3004 -209.566678 0.571E-04 0.249600 0.625E-03 0.003235 0.541E-05 29344.7026 3023 -209.566680 0.568E-04 0.249631 0.623E-03 0.003235 0.538E-05 29386.8982 3056 -209.566674 0.563E-04 0.249564 0.618E-03 0.003235 0.534E-05 29406.0142 3057 -209.566674 0.563E-04 0.249561 0.617E-03 0.003235 0.534E-05 29411.2887 3082 -209.566676 0.561E-04 0.249575 0.615E-03 0.003235 0.532E-05 29438.8330 3088 -209.566675 0.560E-04 0.249562 0.614E-03 0.003235 0.531E-05 29444.1811 3108 -209.566678 0.559E-04 0.249593 0.613E-03 0.003235 0.530E-05 29455.3005 3110 -209.566677 0.558E-04 0.249585 0.612E-03 0.003235 0.529E-05 29457.8100 3138 -209.566677 0.555E-04 0.249583 0.609E-03 0.003235 0.526E-05 29495.4962 3139 -209.566677 0.555E-04 0.249589 0.609E-03 0.003235 0.526E-05 29590.8901 3274 -209.566645 0.535E-04 0.249202 0.588E-03 0.003232 0.507E-05 29601.9835 3294 -209.566644 0.534E-04 0.249199 0.586E-03 0.003232 0.505E-05 29603.5490 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 3.232176159667420E-003 ------- .. >>>>> [ RES MEM : 29.164391 GB ] [ VIRT MEM : 45.147324 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205105.381235 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 41942917 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 29.164391 GB ] [ VIRT MEM : 45.147324 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205106.294688 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 41942917 * pt2_n_tasks_max 638 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9624864847122507 Summary at N_det = 41943040 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -209.53887226 # PT2 -0.02777221 0.00005336 # rPT2 -0.02768273 0.00005319 # # E+PT2 -209.56664447 0.00005336 # E+rPT2 -209.56655500 0.00005319 # ============ ============================= N_det = 41943040 N_states = 1 * State 1 < S^2 > = 2.238233865014254E-003 E = -209.538872261808 Variance = 0.249199082357171 +/- 5.860303648584940E-004 PT norm = 5.685223091196528E-002 +/- 4.441200239105481E-005 PT2 = -2.777221033883934E-002 +/- 5.335833812577015E-005 rPT2 = -2.768273486318017E-002 +/- 5.318643021401460E-005 E+PT2 = -209.566644472147 +/- 5.335833812577015E-005 E+rPT2 = -209.566554996672 +/- 5.318643021401460E-005 ----- Energy components ================= State 1 --------- Vnn = 161.275575866652 Ven = -810.311371585280 Vee = 230.077299945963 Vecp = 0.000000000000000E+000 T = 209.419623510857 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0328 -209.58555677 -0.0383 -209.58614446 -0.0441 -209.58608179 -0.0505 -209.58562754 -0.0568 -209.58549103 -0.0633 -209.58561657 -0.0704 -209.58581056 =========== =================== * Number of unique alpha determinants 2880906 * Number of unique beta determinants 2880906 .. >>>>> [ RES MEM : 46.121956 GB ] [ VIRT MEM : 67.063114 GB ] <<<<< .. .. >>>>> [ WALL TIME: 209144.717755 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 83886080 * Number of threads for diagonalization 128 * Memory(Gb) 132.6218291036785 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -209.5388722617 0.002238 0.921E-03 1 -209.5463259289 0.001820 0.100E-03 2 -209.5465437904 0.001896 0.125E-04 3 -209.5465745115 0.001918 0.156E-05 4 -209.5465821416 0.001918 0.377E-06 5 -209.5465843406 0.001914 0.114E-06 6 -209.5465851281 0.001913 0.475E-07 7 -209.5465854245 0.001913 0.153E-07