Master : irene5314 Slaves : irene5320,irene5331,irene5325,irene5323,irene5330,irene5315,irene5317,irene5327,irene5326 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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 thiophene as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 12/05/2021 09:55:04 =============== 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 : thiophene Task server running : tcp://10.131.9.55:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000274 s ] [ CPU TIME: 0.023130 s ] <<<<< .. * mo_num 94 MO map initialized: 9970345 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016365 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.036384 s ] [ CPU TIME: 0.231684 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.016563 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.040047 s ] [ CPU TIME: 0.696298 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016563 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.041769 s ] [ CPU TIME: 0.915721 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016563 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.042930 s ] [ CPU TIME: 1.063606 s ] <<<<< .. AO map initialized : 12253725 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016777 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.046437 s ] [ CPU TIME: 1.505044 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016777 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.047124 s ] [ CPU TIME: 1.593540 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016777 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.047848 s ] [ CPU TIME: 1.684551 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.016891 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.052313 s ] [ CPU TIME: 2.199537 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.016941 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.201535 s ] [ CPU TIME: 21.128065 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.016968 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.376237 s ] [ CPU TIME: 43.260455 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.016968 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.377569 s ] [ CPU TIME: 43.431569 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017166 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.546383 s ] [ CPU TIME: 64.863939 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.019642 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.651397 s ] [ CPU TIME: 73.917377 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019875 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.653927 s ] [ CPU TIME: 74.244196 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019901 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.012053 s ] [ CPU TIME: 119.723642 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.019977 s ] [ CPU TIME: 120.731855 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.032479 s ] [ CPU TIME: 122.320194 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.234796 -0.052169 C 6.000000 0.000000 -1.234796 -0.052169 C 6.000000 0.000000 0.711065 -1.313935 C 6.000000 0.000000 -0.711065 -1.313935 S 16.000000 0.000000 0.000000 1.149641 H 1.000000 0.000000 2.270319 0.235893 H 1.000000 0.000000 -2.270319 0.235893 H 1.000000 0.000000 1.316382 -2.205444 H 1.000000 0.000000 -1.316382 -2.205444 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0748 Angstrom Sorting the map AO integrals provided: Size of AO map : 75.8041572570801 MB Number of AO integrals : 6444674 cpu time : 535.881303000000 s wall time : 4.35723590850830 s ( x 122.986525001686 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.117081 GB ] [ VIRT MEM : 8.907970 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.402637 s ] [ CPU TIME: 537.286691 s ] <<<<< .. Read mo_coef Buffers : 28.68890 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.735226 GB ] [ VIRT MEM : 11.565971 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.698395 s ] [ CPU TIME: 553.701725 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.735226 GB ] [ VIRT MEM : 11.565971 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.699189 s ] [ CPU TIME: 553.804433 s ] <<<<< .. 18.18182 % in 2.27328300476074 s 92.9547080993652 MB Molecular integrals provided: Size of MO map 93.9313468933105 MB Number of MO integrals: 5238445 cpu time : 263.072277000000 s wall time : 2.86385107040405 s ( x 91.8596220727651 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.490726 GB ] [ VIRT MEM : 9.375507 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.270244 s ] [ CPU TIME: 800.833674 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.490726 GB ] [ VIRT MEM : 9.375507 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.271842 s ] [ CPU TIME: 801.039530 s ] <<<<< .. * mo_label Natural * Number of determinants 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.490726 GB ] [ VIRT MEM : 9.375507 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.277198 s ] [ CPU TIME: 801.718576 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.490726 GB ] [ VIRT MEM : 9.375507 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.281175 s ] [ CPU TIME: 802.223411 s ] <<<<< .. * Dimension of the psi arrays 100000 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.493656 GB ] [ VIRT MEM : 9.378494 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.284963 s ] [ CPU TIME: 802.711325 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.494400 GB ] [ VIRT MEM : 9.382404 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.293598 s ] [ CPU TIME: 803.809158 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.494400 GB ] [ VIRT MEM : 9.382404 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.294359 s ] [ CPU TIME: 803.905443 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.191319 GB ] [ VIRT MEM : 11.504177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.450288 s ] [ CPU TIME: 823.851792 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.191319 GB ] [ VIRT MEM : 11.504177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.452665 s ] [ CPU TIME: 824.157430 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.191319 GB ] [ VIRT MEM : 11.504177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.454683 s ] [ CPU TIME: 824.414884 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 1.198689 GB ] [ VIRT MEM : 11.564285 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.480511 s ] [ CPU TIME: 827.706306 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.198689 GB ] [ VIRT MEM : 11.564285 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.505001 s ] [ CPU TIME: 830.842001 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.198689 GB ] [ VIRT MEM : 11.564285 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.509096 s ] [ CPU TIME: 831.361394 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 1.198841 GB ] [ VIRT MEM : 11.564285 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.536151 s ] [ CPU TIME: 834.823031 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.198997 GB ] [ VIRT MEM : 11.564285 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.540132 s ] [ CPU TIME: 835.329500 s ] <<<<< .. .. >>>>> [ RES MEM : 1.198997 GB ] [ VIRT MEM : 11.564285 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.540427 s ] [ CPU TIME: 835.367167 s ] <<<<< .. * Nuclear repulsion energy 202.7006506490766 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.198997 GB ] [ VIRT MEM : 11.564285 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.544482 s ] [ CPU TIME: 835.882540 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.204609 GB ] [ VIRT MEM : 11.567272 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.554006 s ] [ CPU TIME: 837.094982 s ] <<<<< .. .. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.567406 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.876120 s ] [ CPU TIME: 877.992336 s ] <<<<< .. .. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.877076 s ] [ CPU TIME: 878.114402 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.877791 s ] [ CPU TIME: 878.205445 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.878607 s ] [ CPU TIME: 878.309883 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.879498 s ] [ CPU TIME: 878.422658 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.880347 s ] [ CPU TIME: 878.531671 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.881085 s ] [ CPU TIME: 878.626271 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.881891 s ] [ CPU TIME: 878.728590 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.882805 s ] [ CPU TIME: 878.844603 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.883565 s ] [ CPU TIME: 878.940331 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.245819 GB ] [ VIRT MEM : 11.629044 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.895789 s ] [ CPU TIME: 880.425286 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.246048 GB ] [ VIRT MEM : 11.629044 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.896272 s ] [ CPU TIME: 880.484660 s ] <<<<< .. * Energy of state 1 -551.3185775248944 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.246338 GB ] [ VIRT MEM : 11.629230 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.811236 s ] [ CPU TIME: 933.153597 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 1.246338 GB ] [ VIRT MEM : 11.629230 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.812241 s ] [ CPU TIME: 933.282009 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.246338 GB ] [ VIRT MEM : 11.629230 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.813067 s ] [ CPU TIME: 933.390457 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.246338 GB ] [ VIRT MEM : 11.629230 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.813882 s ] [ CPU TIME: 933.494061 s ] <<<<< .. * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ RES MEM : 1.246338 GB ] [ VIRT MEM : 11.629230 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.814577 s ] [ CPU TIME: 933.582216 s ] <<<<< .. * Number of selectors 1 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 1.246513 GB ] [ VIRT MEM : 11.632313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.815527 s ] [ CPU TIME: 933.703444 s ] <<<<< .. * Number of core MOs 9 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.3185775248944 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of active MOs 85 Starting slaves Active MOs: 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 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 1.252514 GB ] [ VIRT MEM : 11.635807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.120982 s ] [ CPU TIME: 959.721145 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 1.252617 GB ] [ VIRT MEM : 11.635807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.226308 s ] [ CPU TIME: 959.825806 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 1.252617 GB ] [ VIRT MEM : 11.635807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.227166 s ] [ CPU TIME: 959.826072 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 1.252617 GB ] [ VIRT MEM : 11.635807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.227901 s ] [ CPU TIME: 959.826323 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 1.252617 GB ] [ VIRT MEM : 11.635807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.228601 s ] [ CPU TIME: 959.826565 s ] <<<<< .. Overlap of perturbed states: 0.534788791632401 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio -0.4086379749159266E-02 Summary at N_det = 1 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.31857752 # PT2 -0.91448938 0.00000000 # rPT2 -0.59584054 0.00000000 # # E+PT2 -552.23306691 0.00000000 # E+rPT2 -551.91441806 0.00000000 # ============ ============================= N_det = 1 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -551.318577524894 Variance = 1.94486269915673 +/- 0.000000000000000E+000 PT norm = 0.731292548596251 +/- 0.000000000000000E+000 PT2 = -0.914489380714689 +/- 0.000000000000000E+000 rPT2 = -0.595840538907011 +/- 0.000000000000000E+000 E+PT2 = -552.233066905609 +/- 0.000000000000000E+000 E+rPT2 = -551.914418063801 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.252949 GB ] [ VIRT MEM : 11.635807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.435743 s ] [ CPU TIME: 960.072446 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 = 202.700650649077 Ven = -1710.46343271425 Vee = 405.004281297860 Vecp = 0.000000000000000E+000 T = 551.439923242415 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.262974 GB ] [ VIRT MEM : 11.667088 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.632696 s ] [ CPU TIME: 984.984903 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.262978 GB ] [ VIRT MEM : 11.667088 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.636634 s ] [ CPU TIME: 985.480674 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.262978 GB ] [ VIRT MEM : 11.667088 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.639852 s ] [ CPU TIME: 985.882301 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.262978 GB ] [ VIRT MEM : 11.667088 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.754507 s ] [ CPU TIME: 1000.421332 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.264332 GB ] [ VIRT MEM : 11.667088 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.759496 s ] [ CPU TIME: 1001.058179 s ] <<<<< .. * Energy of state 1 -551.3428990511997 * S^2 of state 1 0.000000000000000 * Saved determinants 5 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.264393 GB ] [ VIRT MEM : 11.667088 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.341097 s ] [ CPU TIME: 1057.887776 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 : 1.264393 GB ] [ VIRT MEM : 11.667088 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.341532 s ] [ CPU TIME: 1057.945444 s ] <<<<< .. * Number of selectors 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.3428990511997 * Estimated memory/thread (Gb) 0.7450580596923828E-06 Overlap of perturbed states: 0.460830398929495 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3603970152152872E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.34289905 # PT2 -0.85556801 0.00000000 # rPT2 -0.58567238 0.00000000 # # E+PT2 -552.19846706 0.00000000 # E+rPT2 -551.92857143 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -551.342899051200 Variance = 1.90462843142094 +/- 0.000000000000000E+000 PT norm = 0.678844900496053 +/- 0.000000000000000E+000 PT2 = -0.855568011644623 +/- 0.000000000000000E+000 rPT2 = -0.585672376664388 +/- 0.000000000000000E+000 E+PT2 = -552.198467062844 +/- 0.000000000000000E+000 E+rPT2 = -551.928571427864 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.53454994866 Vee = 405.003990965078 Vecp = 0.000000000000000E+000 T = 551.487009283301 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5958 -552.74378603 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.278225 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.750855 s ] [ CPU TIME: 1104.509334 s ] <<<<< .. * Energy of state 1 -551.3653467655296 * S^2 of state 1 0.3871693148674202E-01 * Saved determinants 10 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.278309 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.825279 s ] [ CPU TIME: 1226.241833 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 8 * Number of unique alpha determinants 8 .. >>>>> [ RES MEM : 1.278309 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.825673 s ] [ CPU TIME: 1226.294780 s ] <<<<< .. * Number of selectors 10 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.3653467655296 * Estimated memory/thread (Gb) 0.1490116119384766E-05 Overlap of perturbed states: 0.396790692187805 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7211540033519567E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.36534677 # PT2 -0.79695770 0.00000000 # rPT2 -0.57056344 0.00000000 # # E+PT2 -552.16230447 0.00000000 # E+rPT2 -551.93591020 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 3.871693148674202E-002 E = -551.365346765530 Variance = 1.85630041680487 +/- 0.000000000000000E+000 PT norm = 0.629913241794301 +/- 0.000000000000000E+000 PT2 = -0.796957699559809 +/- 0.000000000000000E+000 rPT2 = -0.570563438042050 +/- 0.000000000000000E+000 E+PT2 = -552.162304465089 +/- 0.000000000000000E+000 E+rPT2 = -551.935910203572 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.59269025081 Vee = 404.991596049048 Vecp = 0.000000000000000E+000 T = 551.535096787158 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5857 -552.21304662 -0.5958 -552.40649989 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.279037 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.945019 s ] [ CPU TIME: 1343.775733 s ] <<<<< .. * Energy of state 1 -551.3812076909359 * S^2 of state 1 0.5554305924962100E-01 * Saved determinants 20 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.279110 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.743534 s ] [ CPU TIME: 1477.350373 s ] <<<<< .. * Number of generators 20 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 11 * Number of unique alpha determinants 11 .. >>>>> [ RES MEM : 1.279110 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.744189 s ] [ CPU TIME: 1477.412360 s ] <<<<< .. * Number of selectors 20 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.3812076909359 * Estimated memory/thread (Gb) 0.2980232238769531E-05 Overlap of perturbed states: 0.362445851656545 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9740343756034220E-01 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.38120769 # PT2 -0.76010391 0.00000000 # rPT2 -0.55789660 0.00000000 # # E+PT2 -552.14131160 0.00000000 # E+rPT2 -551.93910429 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 5.554305924962100E-002 E = -551.381207690936 Variance = 1.82166625161406 +/- 0.000000000000000E+000 PT norm = 0.602034759508573 +/- 0.000000000000000E+000 PT2 = -0.760103909234966 +/- 0.000000000000000E+000 rPT2 = -0.557896600669146 +/- 0.000000000000000E+000 E+PT2 = -552.141311600171 +/- 0.000000000000000E+000 E+rPT2 = -551.939104291605 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.61105294550 Vee = 404.973786182494 Vecp = 0.000000000000000E+000 T = 551.555408422993 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5706 -552.07978431 -0.5857 -552.15313640 -0.5958 -552.28677709 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.280872 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.811400 s ] [ CPU TIME: 1646.427650 s ] <<<<< .. * Energy of state 1 -551.3998546015214 * S^2 of state 1 0.2582553329921789E-01 * Saved determinants 40 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.281425 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.439776 s ] [ CPU TIME: 1777.113915 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 19 * Number of unique alpha determinants 20 .. >>>>> [ RES MEM : 1.281517 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.440550 s ] [ CPU TIME: 1777.190811 s ] <<<<< .. * Number of selectors 40 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.3998546015214 * Estimated memory/thread (Gb) 0.5960464477539062E-05 Overlap of perturbed states: 0.330698474891411 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1263901690412504 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.39985460 # PT2 -0.72526621 0.00000000 # rPT2 -0.54502671 0.00000000 # # E+PT2 -552.12512081 0.00000000 # E+rPT2 -551.94488131 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 2.582553329921789E-002 E = -551.399854601521 Variance = 1.78833390246748 +/- 0.000000000000000E+000 PT norm = 0.575063887660677 +/- 0.000000000000000E+000 PT2 = -0.725266210177404 +/- 0.000000000000000E+000 rPT2 = -0.545026708801623 +/- 0.000000000000000E+000 E+PT2 = -552.125120811699 +/- 0.000000000000000E+000 E+rPT2 = -551.944881310323 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.61399403831 Vee = 404.947589994259 Vecp = 0.000000000000000E+000 T = 551.565898793457 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5579 -552.18953212 -0.5706 -552.13607715 -0.5857 -552.15653639 -0.5958 -552.24426641 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.284058 GB ] [ VIRT MEM : 11.843227 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.424798 s ] [ CPU TIME: 1922.049417 s ] <<<<< .. * Energy of state 1 -551.4216498141903 * S^2 of state 1 0.1653122410569917E-01 * Saved determinants 80 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.284065 GB ] [ VIRT MEM : 11.843227 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35.456099 s ] [ CPU TIME: 2070.698567 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 40 * Number of unique alpha determinants 40 .. >>>>> [ RES MEM : 1.284065 GB ] [ VIRT MEM : 11.843227 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35.456765 s ] [ CPU TIME: 2070.767150 s ] <<<<< .. * Number of selectors 80 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.4216498141903 * Estimated memory/thread (Gb) 0.1192092895507812E-04 Overlap of perturbed states: 0.301357462804217 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1602561847018125 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.42164981 # PT2 -0.68632693 0.00000000 # rPT2 -0.52739309 0.00000000 # # E+PT2 -552.10797675 0.00000000 # E+rPT2 -551.94904291 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 1.653122410569917E-002 E = -551.421649814190 Variance = 1.74053611307102 +/- 0.000000000000000E+000 PT norm = 0.548960347205713 +/- 0.000000000000000E+000 PT2 = -0.686326934635624 +/- 0.000000000000000E+000 rPT2 = -0.527393090870436 +/- 0.000000000000000E+000 E+PT2 = -552.107976748826 +/- 0.000000000000000E+000 E+rPT2 = -551.949042905061 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.63073386852 Vee = 404.920799640894 Vecp = 0.000000000000000E+000 T = 551.587633764356 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5450 -552.07350950 -0.5579 -552.11849140 -0.5706 -552.11570937 -0.5857 -552.13460221 -0.5958 -552.19698348 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.286766 GB ] [ VIRT MEM : 12.021114 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.773228 s ] [ CPU TIME: 2241.885389 s ] <<<<< .. * Energy of state 1 -551.4468894029352 * S^2 of state 1 0.2639827983024664E-01 * Saved determinants 160 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.286808 GB ] [ VIRT MEM : 12.021114 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45.786647 s ] [ CPU TIME: 2413.025561 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 71 * Number of unique alpha determinants 72 .. >>>>> [ RES MEM : 1.286808 GB ] [ VIRT MEM : 12.021114 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45.787379 s ] [ CPU TIME: 2413.102524 s ] <<<<< .. * Number of selectors 160 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.4468894029352 * Estimated memory/thread (Gb) 0.2384185791015625E-04 Overlap of perturbed states: 0.273646660069266 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1990445119834679 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.44688940 # PT2 -0.64519036 0.00000000 # rPT2 -0.50656935 0.00000000 # # E+PT2 -552.09207976 0.00000000 # E+rPT2 -551.95345875 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 2.639827983024664E-002 E = -551.446889402935 Variance = 1.68543607156216 +/- 0.000000000000000E+000 PT norm = 0.523112473631881 +/- 0.000000000000000E+000 PT2 = -0.645190358194780 +/- 0.000000000000000E+000 rPT2 = -0.506569348016578 +/- 0.000000000000000E+000 E+PT2 = -552.092079761130 +/- 0.000000000000000E+000 E+rPT2 = -551.953458750952 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.61629321318 Vee = 404.875316043108 Vecp = 0.000000000000000E+000 T = 551.593437118062 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5274 -552.06088095 -0.5450 -552.06634637 -0.5579 -552.09103003 -0.5706 -552.09634410 -0.5857 -552.11279281 -0.5958 -552.15809971 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.292812 GB ] [ VIRT MEM : 12.234581 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.843763 s ] [ CPU TIME: 2573.279574 s ] <<<<< .. * Energy of state 1 -551.4792178681392 * S^2 of state 1 0.3440211329540707E-01 * Saved determinants 320 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.293041 GB ] [ VIRT MEM : 12.234581 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49.476073 s ] [ CPU TIME: 2632.914412 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 121 * Number of unique alpha determinants 121 .. >>>>> [ RES MEM : 1.293041 GB ] [ VIRT MEM : 12.234581 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49.476699 s ] [ CPU TIME: 2632.996627 s ] <<<<< .. * Number of selectors 320 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.4792178681392 * Estimated memory/thread (Gb) 0.4768371582031250E-04 Overlap of perturbed states: 0.241317517427158 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2482002391545869 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.47921787 # PT2 -0.59488317 0.00000000 # rPT2 -0.47923530 0.00000000 # # E+PT2 -552.07410104 0.00000000 # E+rPT2 -551.95845317 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 3.440211329540707E-002 E = -551.479217868139 Variance = 1.61511458960724 +/- 0.000000000000000E+000 PT norm = 0.491240793732725 +/- 0.000000000000000E+000 PT2 = -0.594883173420782 +/- 0.000000000000000E+000 rPT2 = -0.479235300452199 +/- 0.000000000000000E+000 E+PT2 = -552.074101041560 +/- 0.000000000000000E+000 E+rPT2 = -551.958453168591 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.60125491380 Vee = 404.818752600667 Vecp = 0.000000000000000E+000 T = 551.602633795915 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5066 -552.04601800 -0.5274 -552.05188827 -0.5450 -552.05726639 -0.5579 -552.07256215 -0.5706 -552.07913002 -0.5857 -552.09252409 -0.5958 -552.12515757 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.311382 GB ] [ VIRT MEM : 12.768036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 59.120898 s ] [ CPU TIME: 2904.422611 s ] <<<<< .. * Energy of state 1 -551.5196280713417 * S^2 of state 1 0.3313804247813745E-01 * Saved determinants 640 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.311615 GB ] [ VIRT MEM : 12.768036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 65.687787 s ] [ CPU TIME: 3073.890005 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 195 * Number of unique alpha determinants 195 .. >>>>> [ RES MEM : 1.311863 GB ] [ VIRT MEM : 12.768036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 65.688699 s ] [ CPU TIME: 3074.008028 s ] <<<<< .. * Number of selectors 640 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.5196280713417 * Estimated memory/thread (Gb) 0.9536743164062500E-04 Overlap of perturbed states: 0.207637507226927 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3083921190998171 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.51962807 # PT2 -0.53793343 0.00000000 # rPT2 -0.44544280 0.00000000 # # E+PT2 -552.05756150 0.00000000 # E+rPT2 -551.96507087 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 3.313804247813745E-002 E = -551.519628071342 Variance = 1.52714751992266 +/- 0.000000000000000E+000 PT norm = 0.455672587750159 +/- 0.000000000000000E+000 PT2 = -0.537933426690923 +/- 0.000000000000000E+000 rPT2 = -0.445442795103448 +/- 0.000000000000000E+000 E+PT2 = -552.057561498033 +/- 0.000000000000000E+000 E+rPT2 = -551.965070866445 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.58318771715 Vee = 404.745857967575 Vecp = 0.000000000000000E+000 T = 551.617051029157 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4792 -552.05230340 -0.5066 -552.04973343 -0.5274 -552.05151054 -0.5450 -552.05447906 -0.5579 -552.06372670 -0.5706 -552.06895825 -0.5857 -552.07880554 =========== =================== * Number of unique alpha determinants 337 * Number of unique beta determinants 337 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 1.312637 GB ] [ VIRT MEM : 12.768044 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.462448 s ] [ CPU TIME: 3288.219588 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 1.312637 GB ] [ VIRT MEM : 12.768044 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.464232 s ] [ CPU TIME: 3288.447638 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.312637 GB ] [ VIRT MEM : 12.768044 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.464974 s ] [ CPU TIME: 3288.546113 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.312637 GB ] [ VIRT MEM : 12.768044 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.465685 s ] [ CPU TIME: 3288.635652 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 1.312637 GB ] [ VIRT MEM : 12.768044 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.466934 s ] [ CPU TIME: 3288.794286 s ] <<<<< .. .. >>>>> [ RES MEM : 1.312637 GB ] [ VIRT MEM : 12.768044 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.467212 s ] [ CPU TIME: 3288.828479 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) 0.3705359995365143E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.5196280713 0.033138 0.243E-01 1 -551.5676149061 0.038490 0.155E-03 2 -551.5678790524 0.038818 0.246E-05 3 -551.5678827882 0.038784 0.368E-07 4 -551.5678828471 0.038777 0.503E-09 5 -551.5678828479 0.038777 0.786E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.313744 GB ] [ VIRT MEM : 12.769100 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.480851 s ] [ CPU TIME: 3290.572636 s ] <<<<< .. .. >>>>> [ RES MEM : 1.313744 GB ] [ VIRT MEM : 12.769100 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.481105 s ] [ CPU TIME: 3290.607152 s ] <<<<< .. * Energy of state 1 -551.5678828478989 * S^2 of state 1 0.3877705731261407E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.313938 GB ] [ VIRT MEM : 12.769100 GB ] <<<<< .. .. >>>>> [ WALL TIME: 71.539302 s ] [ CPU TIME: 3397.755456 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 68 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.313938 GB ] [ VIRT MEM : 12.769100 GB ] <<<<< .. .. >>>>> [ WALL TIME: 71.544121 s ] [ CPU TIME: 3398.371007 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.5678828478989 .. >>>>> [ RES MEM : 1.314026 GB ] [ VIRT MEM : 12.769100 GB ] <<<<< .. .. >>>>> [ WALL TIME: 71.546121 s ] [ CPU TIME: 3398.627098 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 68 .. >>>>> [ RES MEM : 1.314026 GB ] [ VIRT MEM : 12.769100 GB ] <<<<< .. .. >>>>> [ WALL TIME: 71.550613 s ] [ CPU TIME: 3399.199675 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) 0.3304867297410965E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.041713 0.223E-03 1.421999 0.798E-03 0.172146 0.779E-04 1.0408 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.172106255689726 ------- .. >>>>> [ RES MEM : 1.330784 GB ] [ VIRT MEM : 12.800381 GB ] <<<<< .. .. >>>>> [ WALL TIME: 72.835910 s ] [ CPU TIME: 3560.898305 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 68 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.330784 GB ] [ VIRT MEM : 12.800381 GB ] <<<<< .. .. >>>>> [ WALL TIME: 72.840783 s ] [ CPU TIME: 3561.527270 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3792537965155486 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.56788285 # PT2 -0.47362840 0.00016972 # rPT2 -0.40408316 0.00014480 # # E+PT2 -552.04151125 0.00016972 # E+rPT2 -551.97196601 0.00014480 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 3.877705731261407E-002 E = -551.567882847899 Variance = 1.42097540586836 +/- 6.511823577434804E-004 PT norm = 0.414856909897529 +/- 6.403797004881409E-005 PT2 = -0.473628397715337 +/- 1.697219931742369E-004 rPT2 = -0.404083158345256 +/- 1.448008594360449E-004 E+PT2 = -552.041511245614 +/- 1.697219931742369E-004 E+rPT2 = -551.971966006244 +/- 1.448008594360449E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.56777834479 Vee = 404.662959518003 Vecp = 0.000000000000000E+000 T = 551.636285329812 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4454 -552.03933144 -0.4792 -552.04458974 -0.5066 -552.04560177 -0.5274 -552.04743910 -0.5450 -552.04982983 -0.5579 -552.05598379 -0.5706 -552.06010008 =========== =================== * Number of unique alpha determinants 559 * Number of unique beta determinants 560 .. >>>>> [ RES MEM : 1.333454 GB ] [ VIRT MEM : 12.800381 GB ] <<<<< .. .. >>>>> [ WALL TIME: 74.814610 s ] [ CPU TIME: 3639.836570 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) 0.6668779999017715E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.5678828479 0.038777 0.251E-01 1 -551.6213468019 0.042133 0.438E-03 2 -551.6218376419 0.041618 0.559E-05 3 -551.6218471767 0.041513 0.855E-07 4 -551.6218473172 0.041497 0.139E-08 5 -551.6218473196 0.041497 0.328E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.335461 GB ] [ VIRT MEM : 12.801605 GB ] <<<<< .. .. >>>>> [ WALL TIME: 74.832594 s ] [ CPU TIME: 3642.137383 s ] <<<<< .. .. >>>>> [ RES MEM : 1.335461 GB ] [ VIRT MEM : 12.801605 GB ] <<<<< .. .. >>>>> [ WALL TIME: 74.832835 s ] [ CPU TIME: 3642.169959 s ] <<<<< .. * Energy of state 1 -551.6218473196323 * S^2 of state 1 0.4149688186997224E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.335861 GB ] [ VIRT MEM : 12.801605 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.347744 s ] [ CPU TIME: 3706.952289 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 86 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.335861 GB ] [ VIRT MEM : 12.801605 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.351231 s ] [ CPU TIME: 3707.397047 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.6218473196323 .. >>>>> [ RES MEM : 1.335922 GB ] [ VIRT MEM : 12.801605 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.356028 s ] [ CPU TIME: 3708.012982 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 86 .. >>>>> [ RES MEM : 1.335922 GB ] [ VIRT MEM : 12.801605 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.358570 s ] [ CPU TIME: 3708.337342 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) 0.5760284215211868E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.028905 0.166E-03 1.299454 0.223E-02 0.138395 0.213E-03 1.7394 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.138452175901204 ------- .. >>>>> [ RES MEM : 1.387352 GB ] [ VIRT MEM : 12.852451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 77.441803 s ] [ CPU TIME: 3966.725617 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 86 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.387352 GB ] [ VIRT MEM : 12.852451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 77.444811 s ] [ CPU TIME: 3967.115232 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4568228216939837 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.62184732 # PT2 -0.40724066 0.00019935 # rPT2 -0.35771433 0.00017511 # # E+PT2 -552.02908798 0.00019935 # E+rPT2 -551.97956165 0.00017511 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 4.149688186997224E-002 E = -551.621847319632 Variance = 1.30015913966884 +/- 8.841869437383737E-004 PT norm = 0.372091622992516 +/- 7.112506986877783E-005 PT2 = -0.407240656663591 +/- 1.993539257787364E-004 rPT2 = -0.357714329406255 +/- 1.751096181277240E-004 E+PT2 = -552.029087976296 +/- 1.993539257787364E-004 E+rPT2 = -551.979561649038 +/- 1.751096181277240E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.55917917910 Vee = 404.577230840267 Vecp = 0.000000000000000E+000 T = 551.659450370123 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4041 -552.03815856 -0.4454 -552.03865815 -0.4792 -552.04150141 -0.5066 -552.04274710 -0.5274 -552.04430009 -0.5450 -552.04617973 -0.5579 -552.05044289 =========== =================== * Number of unique alpha determinants 970 * Number of unique beta determinants 970 .. >>>>> [ RES MEM : 1.393456 GB ] [ VIRT MEM : 12.852451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 79.036824 s ] [ CPU TIME: 4097.624545 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) 0.1240665838122368E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.6218473196 0.041497 0.250E-01 1 -551.6795369592 0.038232 0.272E-03 2 -551.6800034819 0.038331 0.481E-05 3 -551.6800125042 0.038307 0.108E-06 4 -551.6800127034 0.038287 0.255E-08 5 -551.6800127084 0.038287 0.596E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.397568 GB ] [ VIRT MEM : 12.852451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 79.068929 s ] [ CPU TIME: 4101.732167 s ] <<<<< .. .. >>>>> [ RES MEM : 1.396019 GB ] [ VIRT MEM : 12.848541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 79.069480 s ] [ CPU TIME: 4101.799896 s ] <<<<< .. * Energy of state 1 -551.6800127084048 * S^2 of state 1 0.3828742955711314E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.396019 GB ] [ VIRT MEM : 12.848541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82.959102 s ] [ CPU TIME: 4242.871179 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.396019 GB ] [ VIRT MEM : 12.848541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82.961983 s ] [ CPU TIME: 4243.095211 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.6800127084048 .. >>>>> [ RES MEM : 1.396343 GB ] [ VIRT MEM : 12.848541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82.965002 s ] [ CPU TIME: 4243.482806 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 100 .. >>>>> [ RES MEM : 1.396343 GB ] [ VIRT MEM : 12.848541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82.966299 s ] [ CPU TIME: 4243.649005 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) 0.1067105248570442 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.022039 0.157E-02 1.172228 0.522E-02 0.107778 0.462E-03 3.1868 35 -552.021726 0.165E-03 1.171169 0.782E-03 0.107686 0.415E-04 4.2233 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.107690654688163 ------- .. >>>>> [ RES MEM : 1.509094 GB ] [ VIRT MEM : 12.967484 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87.480364 s ] [ CPU TIME: 4817.629672 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.509094 GB ] [ VIRT MEM : 12.967484 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87.481851 s ] [ CPU TIME: 4817.824668 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5378207465028141 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.68001271 # PT2 -0.34174192 0.00011090 # rPT2 -0.30851747 0.00010012 # # E+PT2 -552.02175462 0.00011090 # E+rPT2 -551.98853018 0.00010012 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 3.828742955711314E-002 E = -551.680012708405 Variance = 1.17128574044489 +/- 6.007591366638257E-004 PT norm = 0.328162543091320 +/- 3.671712767169928E-005 PT2 = -0.341741915939449 +/- 1.109031836334092E-004 rPT2 = -0.308517467844536 +/- 1.001210790792766E-004 E+PT2 = -552.021754624344 +/- 1.109031836334092E-004 E+rPT2 = -551.988530176249 +/- 1.001210790792766E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.56346066123 Vee = 404.495180653904 Vecp = 0.000000000000000E+000 T = 551.687616649844 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3577 -552.04477253 -0.4041 -552.04189014 -0.4454 -552.04096467 -0.4792 -552.04204924 -0.5066 -552.04270549 -0.5274 -552.04368762 -0.5450 -552.04496921 =========== =================== * Number of unique alpha determinants 1717 * Number of unique beta determinants 1717 .. >>>>> [ RES MEM : 1.509254 GB ] [ VIRT MEM : 12.965984 GB ] <<<<< .. .. >>>>> [ WALL TIME: 89.493079 s ] [ CPU TIME: 4937.030251 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) 0.2349924296140671E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.6800127084 0.038287 0.230E-01 1 -551.7384268359 0.032797 0.130E-02 2 -551.7391745929 0.031496 0.597E-04 3 -551.7392541294 0.031579 0.684E-06 4 -551.7392556097 0.031558 0.162E-07 5 -551.7392556446 0.031554 0.448E-09 6 -551.7392556455 0.031553 0.123E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.517483 GB ] [ VIRT MEM : 12.975773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 89.554460 s ] [ CPU TIME: 4944.883161 s ] <<<<< .. .. >>>>> [ RES MEM : 1.515076 GB ] [ VIRT MEM : 12.970879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 89.555080 s ] [ CPU TIME: 4944.965977 s ] <<<<< .. * Energy of state 1 -551.7392556455475 * S^2 of state 1 0.3155327702388585E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.515396 GB ] [ VIRT MEM : 12.970879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 90.258955 s ] [ CPU TIME: 5023.784422 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.515396 GB ] [ VIRT MEM : 12.970879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 90.263007 s ] [ CPU TIME: 5024.302171 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * PT2 Energy denominator -551.7392556455475 .. >>>>> [ RES MEM : 1.517349 GB ] [ VIRT MEM : 12.970879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 90.266779 s ] [ CPU TIME: 5024.786264 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 .. >>>>> [ RES MEM : 1.513790 GB ] [ VIRT MEM : 12.966969 GB ] <<<<< .. .. >>>>> [ WALL TIME: 90.268354 s ] [ CPU TIME: 5024.988212 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * Number of tasks 10612 * Number of fragmented tasks 372 * Number of threads for PT2 128 * Memory (Gb) 0.2049913734197616 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.018052 0.623E-03 1.029986 0.438E-02 0.081086 0.847E-04 3.0783 23 -552.018947 0.300E-03 1.033560 0.147E-02 0.081300 0.746E-04 4.1472 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 8.126103293744819E-002 ------- .. >>>>> [ RES MEM : 1.740665 GB ] [ VIRT MEM : 13.181313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 94.884642 s ] [ CPU TIME: 5612.092242 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.740665 GB ] [ VIRT MEM : 13.181313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 94.885898 s ] [ CPU TIME: 5612.255336 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6180202543570220 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.73925565 # PT2 -0.27951650 0.00026038 # rPT2 -0.25850973 0.00024081 # # E+PT2 -552.01877215 0.00026038 # E+rPT2 -551.99776538 0.00024081 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 3.155327702388585E-002 E = -551.739255645547 Variance = 1.03273168380305 +/- 1.239913902419942E-003 PT norm = 0.285063208670372 +/- 1.159283658748683E-004 PT2 = -0.279516500334657 +/- 2.603825773694522E-004 rPT2 = -0.258509732451283 +/- 2.408137992932883E-004 E+PT2 = -552.018772145882 +/- 2.603825773694522E-004 E+rPT2 = -551.997765377999 +/- 2.408137992932883E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.55884926656 Vee = 404.407210830793 Vecp = 0.000000000000000E+000 T = 551.711732141141 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3085 -552.04550578 -0.3577 -552.04518245 -0.4041 -552.04352947 -0.4454 -552.04258560 -0.4792 -552.04295610 -0.5066 -552.04324965 -0.5274 -552.04384145 =========== =================== * Number of unique alpha determinants 2981 * Number of unique beta determinants 2980 .. >>>>> [ RES MEM : 1.742062 GB ] [ VIRT MEM : 13.181313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 98.471367 s ] [ CPU TIME: 5731.701719 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) 0.4447715729475021E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.7392556455 0.031553 0.198E-01 1 -551.7949586923 0.024050 0.758E-03 2 -551.7956243680 0.023200 0.585E-04 3 -551.7956947637 0.023212 0.902E-06 4 -551.7956967612 0.023202 0.261E-07 5 -551.7956968194 0.023200 0.867E-09 6 -551.7956968214 0.023200 0.284E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.755844 GB ] [ VIRT MEM : 13.207699 GB ] <<<<< .. .. >>>>> [ WALL TIME: 98.603241 s ] [ CPU TIME: 5748.573045 s ] <<<<< .. .. >>>>> [ RES MEM : 1.748539 GB ] [ VIRT MEM : 13.192059 GB ] <<<<< .. .. >>>>> [ WALL TIME: 98.604656 s ] [ CPU TIME: 5748.758570 s ] <<<<< .. * Energy of state 1 -551.7956968213795 * S^2 of state 1 0.2320013210415187E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.739605 GB ] [ VIRT MEM : 13.185223 GB ] <<<<< .. .. >>>>> [ WALL TIME: 103.004506 s ] [ CPU TIME: 5919.483548 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.739895 GB ] [ VIRT MEM : 13.185223 GB ] <<<<< .. .. >>>>> [ WALL TIME: 103.012997 s ] [ CPU TIME: 5920.571180 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * PT2 Energy denominator -551.7956968213795 .. >>>>> [ RES MEM : 1.741657 GB ] [ VIRT MEM : 13.186279 GB ] <<<<< .. .. >>>>> [ WALL TIME: 103.019612 s ] [ CPU TIME: 5921.417419 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 .. >>>>> [ RES MEM : 1.737938 GB ] [ VIRT MEM : 13.182545 GB ] <<<<< .. .. >>>>> [ WALL TIME: 103.021274 s ] [ CPU TIME: 5921.631568 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * Number of tasks 21384 * Number of fragmented tasks 452 * Number of threads for PT2 128 * Memory (Gb) 0.4014867529273033 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.018236 0.993E-03 0.891744 0.345E-02 0.059434 0.267E-03 4.2351 22 -552.019206 0.460E-03 0.895487 0.232E-02 0.059673 0.101E-03 5.3902 29 -552.019258 0.393E-03 0.895420 0.199E-02 0.059700 0.859E-04 6.6032 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 5.966944140366819E-002 ------- .. >>>>> [ RES MEM : 2.119877 GB ] [ VIRT MEM : 13.551468 GB ] <<<<< .. .. >>>>> [ WALL TIME: 110.226671 s ] [ CPU TIME: 6836.465037 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.119877 GB ] [ VIRT MEM : 13.551468 GB ] <<<<< .. .. >>>>> [ WALL TIME: 110.228212 s ] [ CPU TIME: 6836.665686 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6924285272113795 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.79569682 # PT2 -0.22343726 0.00038142 # rPT2 -0.21085562 0.00035995 # # E+PT2 -552.01913408 0.00038142 # E+rPT2 -552.00655244 0.00035995 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 2.320013210415187E-002 E = -551.795696821379 Variance = 0.894901160373454 +/- 1.899590401844811E-003 PT norm = 0.244273292448577 +/- 1.727203740293569E-004 PT2 = -0.223437259524396 +/- 3.814248567993175E-004 rPT2 = -0.210855622323529 +/- 3.599470192271198E-004 E+PT2 = -552.019134080904 +/- 3.814248567993175E-004 E+rPT2 = -552.006552443703 +/- 3.599470192271198E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.55819618368 Vee = 404.325040357101 Vecp = 0.000000000000000E+000 T = 551.736808356123 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2585 -552.04543266 -0.3085 -552.04546580 -0.3577 -552.04530482 -0.4041 -552.04428922 -0.4454 -552.04353975 -0.4792 -552.04363950 -0.5066 -552.04375836 =========== =================== * Number of unique alpha determinants 5549 * Number of unique beta determinants 5552 .. >>>>> [ RES MEM : 2.122505 GB ] [ VIRT MEM : 13.551468 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.077505 s ] [ CPU TIME: 6972.212990 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) 0.8665869012475014E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.7956968214 0.023200 0.155E-01 1 -551.8435418069 0.014450 0.273E-03 2 -551.8440922778 0.014147 0.858E-05 3 -551.8441107465 0.014130 0.311E-06 4 -551.8441114209 0.014125 0.106E-07 5 -551.8441114447 0.014126 0.358E-09 6 -551.8441114455 0.014126 0.120E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.150558 GB ] [ VIRT MEM : 13.605190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.479583 s ] [ CPU TIME: 7023.619124 s ] <<<<< .. .. >>>>> [ RES MEM : 2.135914 GB ] [ VIRT MEM : 13.572956 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.481930 s ] [ CPU TIME: 7023.922664 s ] <<<<< .. * Energy of state 1 -551.8441114455471 * S^2 of state 1 0.1412629333621332E-01 * Saved determinants 40960 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.115974 GB ] [ VIRT MEM : 13.552349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 115.550118 s ] [ CPU TIME: 7168.619083 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.115974 GB ] [ VIRT MEM : 13.552349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 115.560340 s ] [ CPU TIME: 7169.927644 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * PT2 Energy denominator -551.8441114455471 .. >>>>> [ RES MEM : 2.120728 GB ] [ VIRT MEM : 13.558537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 115.571509 s ] [ CPU TIME: 7171.356008 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.117043 GB ] [ VIRT MEM : 13.554802 GB ] <<<<< .. .. >>>>> [ WALL TIME: 115.573295 s ] [ CPU TIME: 7171.586002 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * Number of tasks 51256 * Number of fragmented tasks 8700 * Number of threads for PT2 128 * Memory (Gb) 0.7944775119423866 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.021079 0.117E-02 0.759248 0.448E-02 0.043803 0.301E-03 5.1908 16 -552.020238 0.391E-03 0.759490 0.156E-02 0.043448 0.108E-03 6.2870 20 -552.020356 0.319E-03 0.759771 0.143E-02 0.043484 0.823E-04 7.4206 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 4.346270432991051E-002 ------- .. >>>>> [ RES MEM : 2.759590 GB ] [ VIRT MEM : 14.203491 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.463490 s ] [ CPU TIME: 8173.658084 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.759590 GB ] [ VIRT MEM : 14.203491 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.465179 s ] [ CPU TIME: 8173.877037 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7560605854691496 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.84411145 # PT2 -0.17611425 0.00033077 # rPT2 -0.16877867 0.00031700 # # E+PT2 -552.02022570 0.00033077 # E+rPT2 -552.01289012 0.00031700 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 1.412629333621332E-002 E = -551.844111445547 Variance = 0.759010749689710 +/- 1.563194868878127E-003 PT norm = 0.208477107448061 +/- 1.947763601467868E-004 PT2 = -0.176114251460346 +/- 3.307737452663970E-004 rPT2 = -0.168778673861125 +/- 3.169962317712283E-004 E+PT2 = -552.020225697008 +/- 3.307737452663970E-004 E+rPT2 = -552.012890119408 +/- 3.169962317712283E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.58451756437 Vee = 404.272278143805 Vecp = 0.000000000000000E+000 T = 551.767477325940 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2109 -552.03831175 -0.2585 -552.04166443 -0.3085 -552.04300419 -0.3577 -552.04356382 -0.4041 -552.04326461 -0.4454 -552.04292299 -0.4792 -552.04307158 =========== =================== * Number of unique alpha determinants 10606 * Number of unique beta determinants 10606 .. >>>>> [ RES MEM : 2.765511 GB ] [ VIRT MEM : 14.203491 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.882289 s ] [ CPU TIME: 8227.119840 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) 0.1705598495900631 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.8441114455 0.014126 0.104E-01 1 -551.8791294774 0.007493 0.290E-03 2 -551.8796485470 0.007249 0.221E-04 3 -551.8796798637 0.007255 0.748E-06 4 -551.8796816181 0.007251 0.284E-07 5 -551.8796816873 0.007251 0.132E-08 6 -551.8796816906 0.007251 0.673E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.831280 GB ] [ VIRT MEM : 14.309692 GB ] <<<<< .. .. >>>>> [ WALL TIME: 124.890931 s ] [ CPU TIME: 8355.926722 s ] <<<<< .. .. >>>>> [ RES MEM : 2.802002 GB ] [ VIRT MEM : 14.245232 GB ] <<<<< .. .. >>>>> [ WALL TIME: 124.895057 s ] [ CPU TIME: 8356.456792 s ] <<<<< .. * Energy of state 1 -551.8796816905914 * S^2 of state 1 0.7251204950436691E-02 * Saved determinants 81920 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.763966 GB ] [ VIRT MEM : 14.202259 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.589070 s ] [ CPU TIME: 8508.436441 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.763966 GB ] [ VIRT MEM : 14.202259 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.604136 s ] [ CPU TIME: 8510.363406 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * PT2 Energy denominator -551.8796816905914 .. >>>>> [ RES MEM : 2.778751 GB ] [ VIRT MEM : 14.215782 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.621413 s ] [ CPU TIME: 8512.574473 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.778751 GB ] [ VIRT MEM : 14.215782 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.622934 s ] [ CPU TIME: 8512.771072 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * Number of tasks 108686 * Number of fragmented tasks 11616 * Number of threads for PT2 128 * Memory (Gb) 1.580459029972553 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.023025 0.146E-02 0.661869 0.105E-01 0.032951 0.308E-03 6.3256 4 -552.022949 0.109E-02 0.660912 0.769E-02 0.032954 0.188E-03 7.8155 5 -552.022697 0.101E-02 0.659620 0.613E-02 0.032878 0.222E-03 9.3774 6 -552.023259 0.998E-03 0.661844 0.543E-02 0.033015 0.222E-03 11.0373 7 -552.023043 0.866E-03 0.661087 0.462E-02 0.032950 0.198E-03 12.4413 8 -552.023435 0.826E-03 0.662810 0.449E-02 0.033029 0.175E-03 13.8860 9 -552.023254 0.749E-03 0.661522 0.416E-02 0.033023 0.153E-03 15.3183 11 -552.023387 0.690E-03 0.661346 0.358E-02 0.033109 0.156E-03 16.8755 12 -552.023305 0.634E-03 0.660635 0.334E-02 0.033101 0.142E-03 17.8960 14 -552.023272 0.570E-03 0.660931 0.290E-02 0.033077 0.131E-03 20.3447 15 -552.023762 0.675E-03 0.663319 0.339E-02 0.033177 0.155E-03 21.3908 18 -552.023620 0.574E-03 0.662732 0.300E-02 0.033144 0.129E-03 23.2093 19 -552.023592 0.542E-03 0.662631 0.289E-02 0.033132 0.117E-03 24.2990 20 -552.023572 0.514E-03 0.662509 0.274E-02 0.033125 0.111E-03 25.6309 22 -552.023537 0.479E-03 0.662720 0.257E-02 0.033102 0.102E-03 26.7076 24 -552.023645 0.460E-03 0.663472 0.246E-02 0.033117 0.985E-04 28.3786 26 -552.023678 0.430E-03 0.663339 0.230E-02 0.033139 0.933E-04 29.5863 27 -552.023701 0.414E-03 0.663500 0.222E-02 0.033143 0.898E-04 30.8534 28 -552.023721 0.399E-03 0.663356 0.214E-02 0.033157 0.877E-04 31.9723 29 -552.023706 0.385E-03 0.663221 0.207E-02 0.033155 0.846E-04 33.2376 30 -552.023855 0.401E-03 0.663604 0.204E-02 0.033202 0.945E-04 34.4145 32 -552.023721 0.363E-03 0.662871 0.187E-02 0.033178 0.861E-04 36.0194 34 -552.023812 0.347E-03 0.663022 0.176E-02 0.033208 0.838E-04 37.9450 36 -552.023804 0.298E-03 0.663331 0.156E-02 0.033193 0.718E-04 39.3852 38 -552.023897 0.280E-03 0.664053 0.157E-02 0.033204 0.637E-04 40.4401 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 3.319707747315821E-002 ------- .. >>>>> [ RES MEM : 3.976406 GB ] [ VIRT MEM : 15.405357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 170.073894 s ] [ CPU TIME: 13803.593087 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.976406 GB ] [ VIRT MEM : 15.405357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 170.076092 s ] [ CPU TIME: 13803.877144 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8001314575948997 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.87968169 # PT2 -0.14418790 0.00027406 # rPT2 -0.13955508 0.00026526 # # E+PT2 -552.02386959 0.00027406 # E+rPT2 -552.01923677 0.00026526 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 7.251204950436691E-003 E = -551.879681690591 Variance = 0.663954098424586 +/- 1.531267811580200E-003 PT norm = 0.182200651681486 +/- 1.713587518302754E-004 PT2 = -0.144187896440829 +/- 2.740624264412743E-004 rPT2 = -0.139555075778440 +/- 2.652566798887352E-004 E+PT2 = -552.023869587032 +/- 2.740624264412743E-004 E+rPT2 = -552.019236766370 +/- 2.652566798887352E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.59387199696 Vee = 404.224089739373 Vecp = 0.000000000000000E+000 T = 551.789449917917 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1688 -552.04954470 -0.2109 -552.04334970 -0.2585 -552.04346707 -0.3085 -552.04383442 -0.3577 -552.04403904 -0.4041 -552.04373924 -0.4454 -552.04342065 =========== =================== * Number of unique alpha determinants 20955 * Number of unique beta determinants 20958 .. >>>>> [ RES MEM : 3.958694 GB ] [ VIRT MEM : 15.384022 GB ] <<<<< .. .. >>>>> [ WALL TIME: 171.531267 s ] [ CPU TIME: 13959.250457 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) 0.3396429084241390 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.8796816906 0.007251 0.614E-02 1 -551.9011912807 0.004290 0.189E-03 2 -551.9016247267 0.004304 0.129E-04 3 -551.9016542295 0.004360 0.100E-05 4 -551.9016564768 0.004375 0.782E-07 5 -551.9016566519 0.004380 0.685E-08 6 -551.9016566679 0.004382 0.605E-09 7 -551.9016566693 0.004383 0.418E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.949284 GB ] [ VIRT MEM : 15.454231 GB ] <<<<< .. .. >>>>> [ WALL TIME: 173.296768 s ] [ CPU TIME: 14185.206106 s ] <<<<< .. .. >>>>> [ RES MEM : 3.805328 GB ] [ VIRT MEM : 15.239376 GB ] <<<<< .. .. >>>>> [ WALL TIME: 173.312392 s ] [ CPU TIME: 14187.222895 s ] <<<<< .. * Energy of state 1 -551.9016566692983 * S^2 of state 1 0.4382530945238334E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.805115 GB ] [ VIRT MEM : 15.239376 GB ] <<<<< .. .. >>>>> [ WALL TIME: 179.856543 s ] [ CPU TIME: 14321.224582 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.806168 GB ] [ VIRT MEM : 15.239376 GB ] <<<<< .. .. >>>>> [ WALL TIME: 179.896199 s ] [ CPU TIME: 14326.296644 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * PT2 Energy denominator -551.9016566692983 .. >>>>> [ RES MEM : 3.825214 GB ] [ VIRT MEM : 15.257881 GB ] <<<<< .. .. >>>>> [ WALL TIME: 179.927945 s ] [ CPU TIME: 14330.361861 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.825321 GB ] [ VIRT MEM : 15.257881 GB ] <<<<< .. .. >>>>> [ WALL TIME: 179.930628 s ] [ CPU TIME: 14330.706205 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * Number of tasks 212905 * Number of fragmented tasks 13716 * Number of threads for PT2 128 * Memory (Gb) 3.152422066032886 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.028343 0.226E-02 0.612165 0.115E-01 0.027663 0.501E-03 7.2682 31 -552.025991 0.573E-03 0.597070 0.304E-02 0.027294 0.120E-03 8.4429 37 -552.026194 0.511E-03 0.597980 0.268E-02 0.027336 0.108E-03 9.5969 44 -552.026474 0.389E-03 0.599403 0.209E-02 0.027391 0.832E-04 10.6631 54 -552.026379 0.333E-03 0.599032 0.178E-02 0.027366 0.706E-04 11.7956 63 -552.026513 0.279E-03 0.599946 0.152E-02 0.027387 0.596E-04 12.8596 76 -552.026612 0.247E-03 0.600634 0.134E-02 0.027401 0.528E-04 13.8977 84 -552.026587 0.233E-03 0.600291 0.126E-02 0.027403 0.499E-04 14.9391 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.742615264061973E-002 ------- .. >>>>> [ RES MEM : 4.970737 GB ] [ VIRT MEM : 16.633389 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195.916676 s ] [ CPU TIME: 16324.051394 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.970737 GB ] [ VIRT MEM : 16.633389 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195.928989 s ] [ CPU TIME: 16325.628072 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8267686683862846 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.90165667 # PT2 -0.12500018 0.00022821 # rPT2 -0.12166342 0.00022212 # # E+PT2 -552.02665685 0.00022821 # E+rPT2 -552.02332009 0.00022212 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 4.382530945238334E-003 E = -551.901656669298 Variance = 0.600404483245873 +/- 1.228634115404539E-003 PT norm = 0.165608431671276 +/- 1.485256416478910E-004 PT2 = -0.125000180130873 +/- 2.282096181558405E-004 rPT2 = -0.121663420587073 +/- 2.221177819635133E-004 E+PT2 = -552.026656849429 +/- 2.282096181558405E-004 E+rPT2 = -552.023320089885 +/- 2.221177819635133E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.58606236220 Vee = 404.176390697713 Vecp = 0.000000000000000E+000 T = 551.807364346111 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1396 -552.05108673 -0.1688 -552.05015334 -0.2109 -552.04556978 -0.2585 -552.04488973 -0.3085 -552.04480139 -0.3577 -552.04476904 -0.4041 -552.04442145 =========== =================== * Number of unique alpha determinants 38161 * Number of unique beta determinants 38147 .. >>>>> [ RES MEM : 3.602470 GB ] [ VIRT MEM : 15.016365 GB ] <<<<< .. .. >>>>> [ WALL TIME: 199.411635 s ] [ CPU TIME: 16554.245282 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) 0.6594325080513954 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.9016566693 0.004383 0.372E-02 1 -551.9149557923 0.003904 0.268E-03 2 -551.9153095774 0.004086 0.432E-04 3 -551.9153713656 0.004185 0.351E-05 4 -551.9153785156 0.004236 0.323E-06 5 -551.9153792233 0.004254 0.311E-07 6 -551.9153792924 0.004260 0.348E-08 7 -551.9153793000 0.004262 0.321E-09 8 -551.9153793007 0.004262 0.257E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.903782 GB ] [ VIRT MEM : 15.446064 GB ] <<<<< .. .. >>>>> [ WALL TIME: 203.583061 s ] [ CPU TIME: 17088.623172 s ] <<<<< .. .. >>>>> [ RES MEM : 3.601116 GB ] [ VIRT MEM : 15.016365 GB ] <<<<< .. .. >>>>> [ WALL TIME: 203.608087 s ] [ CPU TIME: 17091.826816 s ] <<<<< .. * Energy of state 1 -551.9153793006957 * S^2 of state 1 0.4262075258025934E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.589836 GB ] [ VIRT MEM : 15.006577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 208.251197 s ] [ CPU TIME: 17266.055579 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.584942 GB ] [ VIRT MEM : 15.001682 GB ] <<<<< .. .. >>>>> [ WALL TIME: 208.334434 s ] [ CPU TIME: 17276.709564 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * PT2 Energy denominator -551.9153793006957 .. >>>>> [ RES MEM : 3.633827 GB ] [ VIRT MEM : 15.049553 GB ] <<<<< .. .. >>>>> [ WALL TIME: 208.416154 s ] [ CPU TIME: 17287.168067 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.633827 GB ] [ VIRT MEM : 15.049553 GB ] <<<<< .. .. >>>>> [ WALL TIME: 208.421063 s ] [ CPU TIME: 17287.796700 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * Number of tasks 404816 * Number of fragmented tasks 15021 * Number of threads for PT2 128 * Memory (Gb) 6.296348138153553 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.029914 0.358E-02 0.567213 0.170E-01 0.024274 0.787E-03 4.1853 6 -552.028047 0.170E-02 0.559915 0.803E-02 0.023802 0.383E-03 6.5223 9 -552.027275 0.116E-02 0.555752 0.559E-02 0.023649 0.262E-03 8.1994 12 -552.026842 0.974E-03 0.553253 0.471E-02 0.023573 0.221E-03 9.2466 14 -552.027145 0.848E-03 0.555638 0.427E-02 0.023596 0.189E-03 10.4271 18 -552.027118 0.725E-03 0.555471 0.382E-02 0.023590 0.156E-03 11.6441 20 -552.027009 0.673E-03 0.555041 0.344E-02 0.023565 0.147E-03 13.0971 24 -552.026890 0.597E-03 0.554560 0.315E-02 0.023537 0.126E-03 14.4286 28 -552.027247 0.536E-03 0.556287 0.279E-02 0.023611 0.118E-03 15.6326 30 -552.027158 0.507E-03 0.555641 0.265E-02 0.023601 0.111E-03 16.7837 34 -552.027486 0.494E-03 0.556608 0.251E-02 0.023692 0.111E-03 18.1948 38 -552.027406 0.464E-03 0.556334 0.234E-02 0.023670 0.104E-03 19.2327 42 -552.027604 0.439E-03 0.557458 0.223E-02 0.023706 0.973E-04 20.4728 46 -552.027725 0.454E-03 0.557906 0.223E-02 0.023733 0.102E-03 21.6433 50 -552.027878 0.434E-03 0.558721 0.211E-02 0.023764 0.973E-04 22.6482 56 -552.027972 0.389E-03 0.559120 0.196E-02 0.023787 0.849E-04 23.7761 60 -552.027928 0.369E-03 0.558907 0.188E-02 0.023779 0.799E-04 24.9165 72 -552.027939 0.330E-03 0.558562 0.167E-02 0.023796 0.715E-04 25.9308 77 -552.027976 0.312E-03 0.558877 0.158E-02 0.023800 0.672E-04 26.9392 83 -552.027948 0.294E-03 0.558912 0.150E-02 0.023789 0.630E-04 28.0493 91 -552.027972 0.269E-03 0.559137 0.138E-02 0.023790 0.577E-04 29.1276 97 -552.027963 0.253E-03 0.559212 0.130E-02 0.023784 0.540E-04 30.1760 109 -552.027946 0.224E-03 0.558937 0.116E-02 0.023788 0.478E-04 31.1813 112 -552.027904 0.214E-03 0.558762 0.112E-02 0.023778 0.457E-04 32.6385 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.379415166243307E-002 ------- .. >>>>> [ RES MEM : 3.913845 GB ] [ VIRT MEM : 15.329475 GB ] <<<<< .. .. >>>>> [ WALL TIME: 243.569921 s ] [ CPU TIME: 21632.128336 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.913845 GB ] [ VIRT MEM : 15.329475 GB ] <<<<< .. .. >>>>> [ WALL TIME: 243.598862 s ] [ CPU TIME: 21635.832703 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8438585082240224 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.91537930 # PT2 -0.11259607 0.00021453 # rPT2 -0.10997921 0.00020954 # # E+PT2 -552.02797537 0.00021453 # E+rPT2 -552.02535851 0.00020954 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 4.262075258025934E-003 E = -551.915379300696 Variance = 0.559071281731626 +/- 1.106492072427399E-003 PT norm = 0.154253530469915 +/- 1.499889440714696E-004 PT2 = -0.112596067891848 +/- 2.145298280431193E-004 rPT2 = -0.109979205984929 +/- 2.095439085042306E-004 E+PT2 = -552.027975368588 +/- 2.145298280431193E-004 E+rPT2 = -552.025358506681 +/- 2.095439085042306E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.58786765195 Vee = 404.143217967508 Vecp = 0.000000000000000E+000 T = 551.828619734670 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1217 -552.04454537 -0.1396 -552.04846839 -0.1688 -552.04918195 -0.2109 -552.04605121 -0.2585 -552.04535482 -0.3085 -552.04517392 -0.3577 -552.04508095 =========== =================== * Number of unique alpha determinants 63142 * Number of unique beta determinants 63144 .. >>>>> [ RES MEM : 3.769131 GB ] [ VIRT MEM : 15.153717 GB ] <<<<< .. .. >>>>> [ WALL TIME: 246.488715 s ] [ CPU TIME: 21894.181634 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) 1.249551001936197 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.9153793007 0.004262 0.275E-02 1 -551.9256874540 0.004539 0.210E-03 2 -551.9259332675 0.004811 0.205E-04 3 -551.9259751294 0.004891 0.238E-05 4 -551.9259804118 0.004958 0.244E-06 5 -551.9259809889 0.004976 0.306E-07 6 -551.9259810640 0.004985 0.413E-08 7 -551.9259810736 0.004988 0.445E-09 8 -551.9259810746 0.004989 0.497E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.415821 GB ] [ VIRT MEM : 16.074463 GB ] <<<<< .. .. >>>>> [ WALL TIME: 254.879879 s ] [ CPU TIME: 22963.828666 s ] <<<<< .. .. >>>>> [ RES MEM : 3.810520 GB ] [ VIRT MEM : 15.215076 GB ] <<<<< .. .. >>>>> [ WALL TIME: 254.928038 s ] [ CPU TIME: 22969.992154 s ] <<<<< .. * Energy of state 1 -551.9259810745776 * S^2 of state 1 0.4988621151944745E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.786873 GB ] [ VIRT MEM : 15.190357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 261.463760 s ] [ CPU TIME: 23174.994093 s ] <<<<< .. * Number of generators 655358 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.659149 GB ] [ VIRT MEM : 15.052898 GB ] <<<<< .. .. >>>>> [ WALL TIME: 261.657489 s ] [ CPU TIME: 23199.788418 s ] <<<<< .. * Number of selectors 655358 * pt2_n_tasks_max 66 * PT2 Energy denominator -551.9259810745776 .. >>>>> [ RES MEM : 3.741138 GB ] [ VIRT MEM : 15.140659 GB ] <<<<< .. .. >>>>> [ WALL TIME: 261.803860 s ] [ CPU TIME: 23218.522485 s ] <<<<< .. * Number of generators 655358 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.741138 GB ] [ VIRT MEM : 15.140659 GB ] <<<<< .. .. >>>>> [ WALL TIME: 261.812651 s ] [ CPU TIME: 23219.648041 s ] <<<<< .. * Number of selectors 655358 * pt2_n_tasks_max 66 * Number of tasks 802571 * Number of fragmented tasks 16001 * Number of threads for PT2 128 * Memory (Gb) 12.58426653094590 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.028234 0.323E-02 0.521703 0.181E-01 0.020948 0.630E-03 8.7930 4 -552.029322 0.248E-02 0.526540 0.135E-01 0.021195 0.496E-03 10.8258 5 -552.028740 0.200E-02 0.524090 0.107E-01 0.021052 0.402E-03 12.9188 6 -552.028862 0.160E-02 0.525206 0.882E-02 0.021049 0.310E-03 14.4735 7 -552.029320 0.142E-02 0.527450 0.775E-02 0.021142 0.277E-03 15.9675 8 -552.030009 0.142E-02 0.531458 0.790E-02 0.021276 0.271E-03 18.1904 9 -552.029525 0.134E-02 0.528675 0.750E-02 0.021194 0.253E-03 20.4784 12 -552.029673 0.102E-02 0.529405 0.565E-02 0.021238 0.197E-03 22.3140 14 -552.029586 0.867E-03 0.529202 0.472E-02 0.021213 0.171E-03 24.1655 15 -552.029682 0.812E-03 0.529465 0.440E-02 0.021241 0.162E-03 25.3680 18 -552.029918 0.799E-03 0.530389 0.406E-02 0.021294 0.168E-03 27.1711 19 -552.029995 0.759E-03 0.530488 0.384E-02 0.021321 0.161E-03 28.8439 20 -552.029923 0.723E-03 0.530371 0.364E-02 0.021296 0.154E-03 30.0851 22 -552.030336 0.723E-03 0.532454 0.367E-02 0.021379 0.152E-03 31.2379 24 -552.030465 0.682E-03 0.532686 0.342E-02 0.021424 0.147E-03 34.5413 28 -552.030402 0.609E-03 0.532507 0.305E-02 0.021405 0.131E-03 36.1383 29 -552.030306 0.595E-03 0.532091 0.297E-02 0.021382 0.128E-03 37.5776 30 -552.030311 0.573E-03 0.531994 0.283E-02 0.021388 0.125E-03 39.0881 32 -552.030183 0.545E-03 0.531471 0.271E-02 0.021361 0.118E-03 41.1796 34 -552.030078 0.529E-03 0.531125 0.263E-02 0.021332 0.115E-03 43.0241 37 -552.029920 0.486E-03 0.530417 0.243E-02 0.021297 0.105E-03 45.4663 41 -552.029679 0.442E-03 0.528932 0.229E-02 0.021257 0.929E-04 46.6366 42 -552.029656 0.432E-03 0.528573 0.226E-02 0.021262 0.907E-04 48.1376 44 -552.029554 0.417E-03 0.528001 0.222E-02 0.021243 0.858E-04 49.6705 47 -552.029403 0.411E-03 0.527263 0.216E-02 0.021214 0.852E-04 51.5005 50 -552.029377 0.399E-03 0.527195 0.206E-02 0.021204 0.839E-04 53.3314 53 -552.029446 0.367E-03 0.527658 0.189E-02 0.021218 0.784E-04 54.5602 55 -552.029535 0.361E-03 0.528184 0.188E-02 0.021234 0.765E-04 55.7358 58 -552.029558 0.363E-03 0.528224 0.188E-02 0.021241 0.776E-04 57.0479 63 -552.029626 0.343E-03 0.528420 0.181E-02 0.021261 0.728E-04 58.6422 67 -552.029563 0.338E-03 0.528179 0.178E-02 0.021246 0.714E-04 60.2660 71 -552.029636 0.324E-03 0.528446 0.171E-02 0.021264 0.689E-04 61.7972 76 -552.029721 0.313E-03 0.529005 0.165E-02 0.021275 0.667E-04 62.7991 78 -552.029747 0.306E-03 0.529187 0.162E-02 0.021278 0.650E-04 64.0024 79 -552.029762 0.302E-03 0.529252 0.160E-02 0.021282 0.643E-04 65.1887 83 -552.029558 0.297E-03 0.528086 0.157E-02 0.021246 0.634E-04 66.2819 87 -552.029625 0.291E-03 0.528465 0.153E-02 0.021258 0.624E-04 67.6308 92 -552.029589 0.279E-03 0.528144 0.148E-02 0.021254 0.589E-04 68.9491 96 -552.029671 0.272E-03 0.528480 0.146E-02 0.021273 0.573E-04 70.4606 101 -552.029595 0.267E-03 0.528130 0.142E-02 0.021256 0.562E-04 73.2916 112 -552.029616 0.251E-03 0.528202 0.136E-02 0.021260 0.520E-04 74.9949 118 -552.029602 0.238E-03 0.528236 0.129E-02 0.021253 0.495E-04 76.4309 119 -552.029602 0.236E-03 0.528270 0.128E-02 0.021252 0.491E-04 77.7163 124 -552.029548 0.231E-03 0.528048 0.125E-02 0.021238 0.481E-04 78.8829 131 -552.029589 0.225E-03 0.528149 0.122E-02 0.021249 0.467E-04 79.9059 136 -552.029590 0.221E-03 0.528059 0.120E-02 0.021254 0.458E-04 81.3689 143 -552.029652 0.217E-03 0.528267 0.116E-02 0.021270 0.455E-04 83.7082 148 -552.029626 0.211E-03 0.528101 0.113E-02 0.021265 0.442E-04 85.1189 153 -552.029661 0.207E-03 0.528310 0.111E-02 0.021272 0.436E-04 86.5048 156 -552.029643 0.205E-03 0.528228 0.109E-02 0.021268 0.429E-04 87.8756 157 -552.029632 0.203E-03 0.528169 0.108E-02 0.021266 0.427E-04 89.4529 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.125935629482224E-002 ------- .. >>>>> [ RES MEM : 3.149914 GB ] [ VIRT MEM : 14.561947 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.705773 s ] [ CPU TIME: 34881.095657 s ] <<<<< .. * Number of generators 655358 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.110630 GB ] [ VIRT MEM : 14.519203 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.723918 s ] [ CPU TIME: 34881.113649 s ] <<<<< .. * Number of selectors 655358 * pt2_n_tasks_max 66 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8563957819672143 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.92598107 # PT2 -0.10360215 0.00019488 # rPT2 -0.10144548 0.00019083 # # E+PT2 -552.02958322 0.00019488 # E+rPT2 -552.02742656 0.00019083 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 4.988621151944745E-003 E = -551.925981074578 Variance = 0.527826573222038 +/- 1.048282230389636E-003 PT norm = 0.145805885665916 +/- 1.383316907332216E-004 PT2 = -0.103602147567055 +/- 1.948822587611905E-004 rPT2 = -0.101445481922367 +/- 1.908254328932003E-004 E+PT2 = -552.029583222145 +/- 1.948822587611905E-004 E+rPT2 = -552.027426556500 +/- 1.908254328932003E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.59206971239 Vee = 404.117638823483 Vecp = 0.000000000000000E+000 T = 551.847799165254 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1100 -552.05201070 -0.1217 -552.04773012 -0.1396 -552.04883020 -0.1688 -552.04921412 -0.2109 -552.04662538 -0.2585 -552.04586904 -0.3085 -552.04560246 =========== =================== * Number of unique alpha determinants 101411 * Number of unique beta determinants 101418 .. >>>>> [ RES MEM : 3.209743 GB ] [ VIRT MEM : 14.651031 GB ] <<<<< .. .. >>>>> [ WALL TIME: 360.419197 s ] [ CPU TIME: 35333.206908 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) 2.368417453020811 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.9259810746 0.004989 0.240E-02 1 -551.9354155863 0.005351 0.255E-03 2 -551.9356234778 0.005475 0.185E-04 3 -551.9356629837 0.005600 0.149E-05 4 -551.9356669505 0.005645 0.211E-06 5 -551.9356674323 0.005655 0.284E-07 6 -551.9356674986 0.005661 0.375E-08 7 -551.9356675083 0.005664 0.561E-09 8 -551.9356675097 0.005665 0.779E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.664230 GB ] [ VIRT MEM : 16.647423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 378.687543 s ] [ CPU TIME: 37488.795186 s ] <<<<< .. .. >>>>> [ RES MEM : 3.453259 GB ] [ VIRT MEM : 14.928661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 378.777808 s ] [ CPU TIME: 37500.346299 s ] <<<<< .. * Energy of state 1 -551.9356675097060 * S^2 of state 1 0.5665236091657498E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.264450 GB ] [ VIRT MEM : 14.708630 GB ] <<<<< .. .. >>>>> [ WALL TIME: 387.699577 s ] [ CPU TIME: 37665.569806 s ] <<<<< .. * Number of generators 1310720 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.119305 GB ] [ VIRT MEM : 14.543613 GB ] <<<<< .. .. >>>>> [ WALL TIME: 388.112842 s ] [ CPU TIME: 37718.464639 s ] <<<<< .. * Number of selectors 1310720 * pt2_n_tasks_max 132 * PT2 Energy denominator -551.9356675097060 .. >>>>> [ RES MEM : 3.312061 GB ] [ VIRT MEM : 14.754787 GB ] <<<<< .. .. >>>>> [ WALL TIME: 388.484744 s ] [ CPU TIME: 37766.065189 s ] <<<<< .. * Number of generators 1310720 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.321880 GB ] [ VIRT MEM : 14.765533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 388.506047 s ] [ CPU TIME: 37768.791964 s ] <<<<< .. * Number of selectors 1310720 * pt2_n_tasks_max 132 * Number of tasks 1550026 * Number of fragmented tasks 16719 * Number of threads for PT2 128 * Memory (Gb) 25.16010352373123 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.029906 0.100E-02 0.492666 0.542E-02 0.018754 0.195E-03 41.6845 4 -552.031007 0.136E-02 0.497967 0.673E-02 0.018998 0.296E-03 54.2683 5 -552.031836 0.136E-02 0.502283 0.679E-02 0.019157 0.286E-03 62.1385 6 -552.031483 0.116E-02 0.501955 0.547E-02 0.019029 0.266E-03 73.3410 7 -552.031720 0.999E-03 0.501620 0.453E-02 0.019144 0.255E-03 81.1131 8 -552.031517 0.885E-03 0.500072 0.422E-02 0.019118 0.221E-03 90.4033 9 -552.031066 0.889E-03 0.498133 0.407E-02 0.019019 0.220E-03 101.5432 11 -552.030539 0.863E-03 0.496284 0.429E-02 0.018890 0.201E-03 105.4153 12 -552.030686 0.800E-03 0.497144 0.400E-02 0.018913 0.185E-03 111.9684 13 -552.030925 0.776E-03 0.497799 0.376E-02 0.018983 0.181E-03 116.9892 14 -552.031044 0.727E-03 0.498846 0.363E-02 0.018999 0.168E-03 123.8128 15 -552.031189 0.695E-03 0.499399 0.345E-02 0.019037 0.162E-03 129.7436 16 -552.031011 0.674E-03 0.498739 0.330E-02 0.018992 0.158E-03 131.4025 17 -552.031200 0.661E-03 0.499701 0.324E-02 0.019030 0.153E-03 132.5844 18 -552.031255 0.625E-03 0.499682 0.306E-02 0.019050 0.146E-03 139.0040 19 -552.030891 0.658E-03 0.497524 0.333E-02 0.018990 0.147E-03 146.4161 20 -552.031304 0.751E-03 0.499864 0.395E-02 0.019062 0.157E-03 154.5444 22 -552.031103 0.696E-03 0.499062 0.366E-02 0.019009 0.147E-03 161.2888 23 -552.031163 0.673E-03 0.499228 0.353E-02 0.019027 0.143E-03 162.2913 24 -552.030865 0.711E-03 0.497581 0.377E-02 0.018974 0.147E-03 166.8183 25 -552.030883 0.682E-03 0.497902 0.363E-02 0.018967 0.141E-03 170.4975 27 -552.031433 0.739E-03 0.500728 0.391E-02 0.019079 0.152E-03 178.4061 28 -552.031542 0.721E-03 0.500978 0.377E-02 0.019114 0.151E-03 185.0954 29 -552.031417 0.703E-03 0.500098 0.372E-02 0.019100 0.145E-03 193.1120 30 -552.031281 0.692E-03 0.499317 0.367E-02 0.019077 0.142E-03 198.5544 31 -552.031170 0.679E-03 0.498754 0.360E-02 0.019053 0.139E-03 201.6430 32 -552.031039 0.670E-03 0.498181 0.353E-02 0.019023 0.138E-03 209.1514 33 -552.031073 0.652E-03 0.498058 0.343E-02 0.019043 0.135E-03 210.2853 34 -552.031019 0.635E-03 0.497773 0.334E-02 0.019031 0.132E-03 217.3285 35 -552.030991 0.617E-03 0.497506 0.326E-02 0.019032 0.128E-03 221.6648 36 -552.030931 0.599E-03 0.497390 0.314E-02 0.019013 0.125E-03 223.5027 37 -552.030856 0.588E-03 0.496932 0.309E-02 0.019000 0.122E-03 225.4358 38 -552.030711 0.590E-03 0.496007 0.315E-02 0.018979 0.121E-03 226.6496 40 -552.030659 0.561E-03 0.495557 0.299E-02 0.018977 0.115E-03 231.9584 41 -552.030722 0.551E-03 0.495864 0.293E-02 0.018991 0.113E-03 235.6177 42 -552.030692 0.547E-03 0.495575 0.292E-02 0.018991 0.112E-03 242.3807 43 -552.030595 0.543E-03 0.494932 0.292E-02 0.018977 0.110E-03 248.1169 44 -552.030615 0.531E-03 0.494802 0.286E-02 0.018989 0.108E-03 249.3599 45 -552.030594 0.521E-03 0.494830 0.280E-02 0.018979 0.106E-03 252.6045 46 -552.030622 0.510E-03 0.495098 0.275E-02 0.018979 0.104E-03 254.8250 47 -552.030640 0.495E-03 0.495230 0.265E-02 0.018980 0.102E-03 256.8273 48 -552.030551 0.492E-03 0.494684 0.265E-02 0.018966 0.101E-03 261.2372 50 -552.030478 0.484E-03 0.494296 0.260E-02 0.018952 0.988E-04 265.1370 51 -552.030420 0.478E-03 0.493947 0.258E-02 0.018942 0.974E-04 268.8700 52 -552.030355 0.473E-03 0.493782 0.253E-02 0.018923 0.975E-04 270.8373 53 -552.030338 0.468E-03 0.493886 0.249E-02 0.018911 0.967E-04 272.1730 54 -552.030307 0.461E-03 0.493811 0.245E-02 0.018901 0.954E-04 275.9464 56 -552.030278 0.458E-03 0.493833 0.244E-02 0.018889 0.946E-04 279.4529 58 -552.030240 0.449E-03 0.493740 0.240E-02 0.018879 0.924E-04 281.3693 60 -552.030181 0.436E-03 0.493411 0.233E-02 0.018868 0.896E-04 282.6496 61 -552.030121 0.433E-03 0.493193 0.230E-02 0.018852 0.895E-04 284.1217 62 -552.030182 0.431E-03 0.493427 0.228E-02 0.018868 0.894E-04 287.0677 63 -552.030211 0.416E-03 0.493400 0.220E-02 0.018880 0.866E-04 289.8629 65 -552.030217 0.416E-03 0.493260 0.224E-02 0.018887 0.855E-04 291.0792 67 -552.030170 0.406E-03 0.493067 0.218E-02 0.018875 0.834E-04 293.3922 68 -552.030190 0.400E-03 0.493291 0.216E-02 0.018875 0.822E-04 294.9236 69 -552.030199 0.384E-03 0.493309 0.206E-02 0.018879 0.792E-04 297.1269 70 -552.030206 0.379E-03 0.493374 0.204E-02 0.018880 0.781E-04 299.9616 71 -552.030218 0.374E-03 0.493419 0.201E-02 0.018883 0.770E-04 301.3943 73 -552.030119 0.373E-03 0.492995 0.200E-02 0.018860 0.769E-04 303.2229 74 -552.030079 0.370E-03 0.492856 0.198E-02 0.018849 0.766E-04 307.5963 76 -552.030051 0.361E-03 0.492777 0.193E-02 0.018841 0.749E-04 309.9599 77 -552.030067 0.354E-03 0.492885 0.188E-02 0.018843 0.738E-04 311.2849 79 -552.030102 0.347E-03 0.493212 0.185E-02 0.018844 0.720E-04 313.3351 80 -552.030173 0.350E-03 0.493515 0.186E-02 0.018860 0.728E-04 315.3772 81 -552.030124 0.349E-03 0.493301 0.185E-02 0.018848 0.728E-04 317.2734 82 -552.030107 0.345E-03 0.493232 0.182E-02 0.018844 0.720E-04 319.8418 84 -552.030157 0.337E-03 0.493460 0.178E-02 0.018856 0.707E-04 323.4638 86 -552.030112 0.331E-03 0.493341 0.174E-02 0.018843 0.697E-04 326.1276 87 -552.030154 0.330E-03 0.493503 0.173E-02 0.018853 0.697E-04 328.5765 90 -552.030174 0.320E-03 0.493638 0.168E-02 0.018856 0.677E-04 330.1430 91 -552.030202 0.318E-03 0.493768 0.167E-02 0.018862 0.672E-04 334.3416 92 -552.030216 0.315E-03 0.493751 0.165E-02 0.018868 0.668E-04 336.3570 94 -552.030315 0.314E-03 0.494221 0.164E-02 0.018888 0.662E-04 337.4509 95 -552.030261 0.315E-03 0.493898 0.166E-02 0.018879 0.661E-04 338.7124 96 -552.030222 0.314E-03 0.493663 0.166E-02 0.018872 0.658E-04 340.7246 97 -552.030264 0.314E-03 0.493885 0.165E-02 0.018880 0.656E-04 342.5055 99 -552.030234 0.308E-03 0.493801 0.162E-02 0.018873 0.646E-04 344.0590 101 -552.030228 0.300E-03 0.493808 0.157E-02 0.018870 0.629E-04 345.8805 103 -552.030198 0.296E-03 0.493646 0.154E-02 0.018864 0.620E-04 348.0384 104 -552.030251 0.297E-03 0.493987 0.157E-02 0.018873 0.620E-04 351.1717 109 -552.030269 0.292E-03 0.493974 0.154E-02 0.018880 0.607E-04 353.4155 111 -552.030257 0.289E-03 0.493880 0.153E-02 0.018879 0.598E-04 355.8871 113 -552.030259 0.284E-03 0.493893 0.150E-02 0.018879 0.588E-04 358.2699 114 -552.030305 0.285E-03 0.494117 0.150E-02 0.018889 0.591E-04 360.0625 115 -552.030321 0.283E-03 0.494209 0.149E-02 0.018892 0.587E-04 361.1982 117 -552.030309 0.279E-03 0.494212 0.147E-02 0.018887 0.579E-04 362.3256 119 -552.030313 0.275E-03 0.494237 0.145E-02 0.018888 0.571E-04 363.6199 121 -552.030329 0.274E-03 0.494284 0.144E-02 0.018892 0.567E-04 365.4202 122 -552.030354 0.277E-03 0.494332 0.145E-02 0.018900 0.575E-04 367.8632 123 -552.030359 0.274E-03 0.494320 0.144E-02 0.018903 0.571E-04 368.9139 125 -552.030338 0.273E-03 0.494169 0.144E-02 0.018900 0.566E-04 371.2061 126 -552.030333 0.271E-03 0.494094 0.143E-02 0.018901 0.561E-04 374.1264 128 -552.030397 0.270E-03 0.494340 0.141E-02 0.018916 0.564E-04 375.9540 129 -552.030441 0.272E-03 0.494602 0.143E-02 0.018924 0.565E-04 377.1486 132 -552.030382 0.272E-03 0.494239 0.143E-02 0.018915 0.560E-04 378.9882 134 -552.030409 0.269E-03 0.494315 0.141E-02 0.018922 0.555E-04 381.0549 136 -552.030421 0.265E-03 0.494473 0.140E-02 0.018922 0.547E-04 384.6412 138 -552.030411 0.262E-03 0.494449 0.138E-02 0.018919 0.541E-04 385.8934 141 -552.030408 0.254E-03 0.494601 0.134E-02 0.018911 0.526E-04 386.9237 142 -552.030416 0.252E-03 0.494673 0.133E-02 0.018912 0.522E-04 388.7004 144 -552.030496 0.257E-03 0.495101 0.137E-02 0.018928 0.529E-04 391.9714 147 -552.030519 0.253E-03 0.495167 0.134E-02 0.018935 0.518E-04 395.6771 149 -552.030523 0.251E-03 0.495217 0.133E-02 0.018935 0.515E-04 398.2955 152 -552.030466 0.252E-03 0.494900 0.133E-02 0.018924 0.517E-04 400.7586 154 -552.030437 0.252E-03 0.494743 0.134E-02 0.018919 0.511E-04 403.7860 156 -552.030450 0.249E-03 0.494820 0.132E-02 0.018921 0.508E-04 406.1129 158 -552.030420 0.247E-03 0.494691 0.131E-02 0.018914 0.504E-04 408.9107 160 -552.030394 0.245E-03 0.494620 0.130E-02 0.018907 0.501E-04 410.0031 161 -552.030401 0.243E-03 0.494604 0.129E-02 0.018910 0.499E-04 411.8157 165 -552.030415 0.236E-03 0.494705 0.123E-02 0.018911 0.487E-04 415.1163 168 -552.030408 0.234E-03 0.494672 0.123E-02 0.018910 0.483E-04 417.4704 169 -552.030392 0.233E-03 0.494604 0.123E-02 0.018907 0.482E-04 419.1179 171 -552.030389 0.232E-03 0.494566 0.122E-02 0.018907 0.479E-04 421.0116 172 -552.030395 0.231E-03 0.494573 0.121E-02 0.018909 0.476E-04 424.3697 174 -552.030413 0.230E-03 0.494649 0.121E-02 0.018913 0.471E-04 426.2358 175 -552.030408 0.228E-03 0.494632 0.120E-02 0.018912 0.468E-04 427.5248 180 -552.030438 0.227E-03 0.494714 0.120E-02 0.018920 0.465E-04 428.7693 181 -552.030433 0.229E-03 0.494623 0.120E-02 0.018921 0.469E-04 430.7943 182 -552.030430 0.228E-03 0.494607 0.120E-02 0.018921 0.467E-04 432.7503 186 -552.030435 0.225E-03 0.494602 0.118E-02 0.018922 0.461E-04 434.2171 187 -552.030440 0.224E-03 0.494639 0.118E-02 0.018923 0.459E-04 438.1396 191 -552.030454 0.218E-03 0.494678 0.114E-02 0.018927 0.446E-04 439.1785 192 -552.030451 0.216E-03 0.494699 0.114E-02 0.018925 0.444E-04 441.4190 196 -552.030448 0.216E-03 0.494735 0.114E-02 0.018923 0.441E-04 443.1760 198 -552.030456 0.214E-03 0.494763 0.113E-02 0.018925 0.438E-04 445.9288 200 -552.030478 0.214E-03 0.494916 0.113E-02 0.018928 0.437E-04 447.2818 203 -552.030567 0.218E-03 0.495349 0.115E-02 0.018946 0.444E-04 448.7567 205 -552.030604 0.220E-03 0.495487 0.116E-02 0.018956 0.451E-04 450.4519 209 -552.030587 0.222E-03 0.495331 0.116E-02 0.018955 0.456E-04 452.0124 210 -552.030594 0.221E-03 0.495355 0.116E-02 0.018956 0.454E-04 453.5217 212 -552.030632 0.220E-03 0.495548 0.115E-02 0.018964 0.453E-04 455.2050 215 -552.030577 0.215E-03 0.495260 0.112E-02 0.018954 0.443E-04 456.6531 216 -552.030608 0.216E-03 0.495399 0.112E-02 0.018961 0.446E-04 458.1143 218 -552.030585 0.215E-03 0.495282 0.112E-02 0.018956 0.444E-04 460.2803 220 -552.030572 0.213E-03 0.495210 0.111E-02 0.018954 0.440E-04 461.3678 221 -552.030561 0.212E-03 0.495174 0.110E-02 0.018950 0.439E-04 462.6667 222 -552.030547 0.212E-03 0.495090 0.110E-02 0.018948 0.438E-04 463.8419 226 -552.030575 0.209E-03 0.495253 0.109E-02 0.018954 0.432E-04 466.1526 228 -552.030550 0.210E-03 0.495135 0.109E-02 0.018948 0.432E-04 467.1821 229 -552.030542 0.209E-03 0.495093 0.109E-02 0.018947 0.431E-04 471.0883 232 -552.030549 0.208E-03 0.495161 0.109E-02 0.018947 0.427E-04 472.8755 234 -552.030538 0.206E-03 0.495091 0.108E-02 0.018946 0.424E-04 474.1021 239 -552.030534 0.206E-03 0.495053 0.107E-02 0.018945 0.425E-04 475.2398 240 -552.030538 0.205E-03 0.495114 0.107E-02 0.018945 0.422E-04 477.2651 243 -552.030585 0.205E-03 0.495347 0.107E-02 0.018954 0.422E-04 478.4407 244 -552.030586 0.205E-03 0.495353 0.107E-02 0.018955 0.420E-04 480.3370 248 -552.030563 0.202E-03 0.495228 0.105E-02 0.018950 0.415E-04 482.2507 251 -552.030592 0.200E-03 0.495365 0.104E-02 0.018956 0.412E-04 486.1095 257 -552.030558 0.197E-03 0.495075 0.102E-02 0.018954 0.407E-04 489.0009 260 -552.030546 0.196E-03 0.495022 0.102E-02 0.018951 0.405E-04 492.0748 263 -552.030531 0.194E-03 0.494950 0.101E-02 0.018948 0.401E-04 493.8346 266 -552.030542 0.193E-03 0.494990 0.999E-03 0.018951 0.399E-04 496.7141 267 -552.030532 0.193E-03 0.494941 0.997E-03 0.018948 0.398E-04 498.0706 270 -552.030560 0.193E-03 0.495116 0.100E-02 0.018953 0.399E-04 499.2590 272 -552.030545 0.192E-03 0.495040 0.995E-03 0.018950 0.396E-04 502.5441 277 -552.030541 0.190E-03 0.495014 0.985E-03 0.018950 0.392E-04 504.5687 279 -552.030547 0.189E-03 0.495049 0.981E-03 0.018951 0.390E-04 506.2713 280 -552.030561 0.189E-03 0.495118 0.980E-03 0.018954 0.390E-04 509.3937 289 -552.030538 0.187E-03 0.494953 0.972E-03 0.018951 0.383E-04 510.6554 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.895409895407441E-002 ------- .. >>>>> [ RES MEM : 3.810345 GB ] [ VIRT MEM : 15.359989 GB ] <<<<< .. .. >>>>> [ WALL TIME: 905.854023 s ] [ CPU TIME: 103277.579722 s ] <<<<< .. * Number of generators 1310720 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.810345 GB ] [ VIRT MEM : 15.359989 GB ] <<<<< .. .. >>>>> [ WALL TIME: 905.879610 s ] [ CPU TIME: 103280.853647 s ] <<<<< .. * Number of selectors 1310720 * pt2_n_tasks_max 132 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8684304683030859 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.93566751 # PT2 -0.09488847 0.00018702 # rPT2 -0.09312340 0.00018354 # # E+PT2 -552.03055598 0.00018702 # E+rPT2 -552.02879091 0.00018354 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 5.665236091657498E-003 E = -551.935667509706 Variance = 0.495058423298523 +/- 9.741760193008629E-004 PT norm = 0.137673886245992 +/- 1.392829085754956E-004 PT2 = -9.488846620827385E-002 +/- 1.870197583545370E-004 rPT2 = -9.312339614284293E-002 +/- 1.835409058626950E-004 E+PT2 = -552.030555975914 +/- 1.870197583545370E-004 E+rPT2 = -552.028790905849 +/- 1.835409058626950E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.59815396343 Vee = 404.095665084264 Vecp = 0.000000000000000E+000 T = 551.866170720387 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1014 -552.04405785 -0.1100 -552.04788065 -0.1217 -552.04709510 -0.1396 -552.04817597 -0.1688 -552.04876677 -0.2109 -552.04675445 -0.2585 -552.04606544 =========== =================== * Number of unique alpha determinants 162125 * Number of unique beta determinants 162128 .. >>>>> [ RES MEM : 3.259380 GB ] [ VIRT MEM : 15.110638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 914.732650 s ] [ CPU TIME: 104206.402857 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) 4.523017738014460 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.9356675097 0.005665 0.229E-02 1 -551.9450697058 0.005984 0.252E-03 2 -551.9452636449 0.006033 0.139E-04 3 -551.9452963117 0.006091 0.122E-05 4 -551.9452995206 0.006110 0.186E-06 5 -551.9452999612 0.006110 0.245E-07 6 -551.9453000207 0.006111 0.329E-08 7 -551.9453000291 0.006111 0.457E-09 8 -551.9453000303 0.006111 0.760E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.787476 GB ] [ VIRT MEM : 18.657288 GB ] <<<<< .. .. >>>>> [ WALL TIME: 957.008771 s ] [ CPU TIME: 108843.136657 s ] <<<<< .. .. >>>>> [ RES MEM : 3.287430 GB ] [ VIRT MEM : 15.133835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 957.205565 s ] [ CPU TIME: 108861.392504 s ] <<<<< .. * Energy of state 1 -551.9453000302908 * S^2 of state 1 0.6111383410162024E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.270203 GB ] [ VIRT MEM : 15.133835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 972.297306 s ] [ CPU TIME: 109121.805909 s ] <<<<< .. * Number of generators 2621433 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.330517 GB ] [ VIRT MEM : 15.176804 GB ] <<<<< .. .. >>>>> [ WALL TIME: 973.124092 s ] [ CPU TIME: 109209.364353 s ] <<<<< .. * Number of selectors 2621433 * pt2_n_tasks_max 263 * PT2 Energy denominator -551.9453000302908 .. >>>>> [ RES MEM : 3.664795 GB ] [ VIRT MEM : 15.526417 GB ] <<<<< .. .. >>>>> [ WALL TIME: 973.831018 s ] [ CPU TIME: 109299.844373 s ] <<<<< .. * Number of generators 2621433 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.665520 GB ] [ VIRT MEM : 15.526417 GB ] <<<<< .. .. >>>>> [ WALL TIME: 973.866036 s ] [ CPU TIME: 109304.327123 s ] <<<<< .. * Number of selectors 2621433 * pt2_n_tasks_max 263 * Number of tasks 3023142 * Number of fragmented tasks 17197 * Number of threads for PT2 128 * Memory (Gb) 48.16815612431616 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.031852 0.538E-02 0.464949 0.262E-01 0.016773 0.112E-02 133.8699 4 -552.031520 0.362E-02 0.461648 0.180E-01 0.016773 0.740E-03 166.3165 5 -552.031861 0.275E-02 0.464698 0.139E-01 0.016789 0.560E-03 197.1946 6 -552.030786 0.248E-02 0.458553 0.129E-01 0.016591 0.496E-03 225.2167 7 -552.033127 0.321E-02 0.470300 0.163E-01 0.017065 0.647E-03 253.1153 8 -552.032901 0.277E-02 0.468710 0.142E-01 0.017037 0.555E-03 283.3504 9 -552.032440 0.248E-02 0.466547 0.127E-01 0.016937 0.498E-03 312.4497 10 -552.032186 0.222E-02 0.465388 0.114E-01 0.016879 0.448E-03 316.7904 11 -552.033595 0.247E-02 0.472961 0.129E-01 0.017147 0.489E-03 326.2615 12 -552.033130 0.230E-02 0.470122 0.121E-01 0.017071 0.452E-03 349.5716 13 -552.032709 0.216E-02 0.467757 0.113E-01 0.016990 0.425E-03 360.2896 14 -552.032796 0.200E-02 0.467755 0.105E-01 0.017019 0.394E-03 378.3365 15 -552.032757 0.186E-02 0.467318 0.974E-02 0.017020 0.366E-03 398.3469 16 -552.032876 0.174E-02 0.468345 0.908E-02 0.017029 0.343E-03 401.6249 17 -552.032722 0.164E-02 0.467502 0.856E-02 0.017001 0.324E-03 405.0030 18 -552.033275 0.164E-02 0.470690 0.869E-02 0.017101 0.321E-03 423.8547 19 -552.033051 0.157E-02 0.469572 0.831E-02 0.017055 0.308E-03 451.4871 20 -552.033180 0.150E-02 0.470371 0.792E-02 0.017074 0.293E-03 473.9695 21 -552.033298 0.143E-02 0.471321 0.759E-02 0.017084 0.278E-03 477.0523 22 -552.033215 0.136E-02 0.470437 0.729E-02 0.017083 0.265E-03 484.1546 23 -552.033145 0.130E-02 0.469866 0.698E-02 0.017075 0.252E-03 493.1754 24 -552.033418 0.127E-02 0.471163 0.680E-02 0.017134 0.249E-03 505.8644 25 -552.033241 0.123E-02 0.470360 0.657E-02 0.017095 0.242E-03 514.5502 26 -552.033091 0.120E-02 0.469684 0.640E-02 0.017061 0.235E-03 518.8624 27 -552.032956 0.116E-02 0.469019 0.619E-02 0.017032 0.228E-03 541.6478 28 -552.032957 0.112E-02 0.468810 0.597E-02 0.017040 0.220E-03 562.2525 29 -552.032832 0.109E-02 0.468211 0.579E-02 0.017015 0.214E-03 580.0491 30 -552.032841 0.105E-02 0.468240 0.559E-02 0.017017 0.206E-03 602.2667 31 -552.032978 0.102E-02 0.468812 0.542E-02 0.017049 0.200E-03 604.2699 32 -552.032994 0.986E-03 0.468954 0.525E-02 0.017050 0.193E-03 622.7158 33 -552.033190 0.976E-03 0.469903 0.517E-02 0.017090 0.192E-03 629.2849 34 -552.032983 0.961E-03 0.468564 0.512E-02 0.017059 0.188E-03 650.3681 35 -552.032927 0.934E-03 0.468060 0.500E-02 0.017055 0.183E-03 660.2289 36 -552.032872 0.909E-03 0.467515 0.486E-02 0.017054 0.178E-03 665.8928 37 -552.032786 0.888E-03 0.467103 0.475E-02 0.017034 0.174E-03 674.8034 38 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808.2026 53 -552.032221 0.670E-03 0.464050 0.360E-02 0.016928 0.131E-03 812.5653 54 -552.032207 0.665E-03 0.463910 0.357E-02 0.016927 0.129E-03 822.4945 55 -552.032265 0.655E-03 0.464305 0.353E-02 0.016934 0.127E-03 826.2485 56 -552.032320 0.646E-03 0.464561 0.348E-02 0.016947 0.125E-03 829.4929 58 -552.032300 0.628E-03 0.464416 0.339E-02 0.016944 0.122E-03 839.0946 59 -552.032255 0.619E-03 0.464270 0.333E-02 0.016932 0.120E-03 841.6418 60 -552.032238 0.606E-03 0.464206 0.326E-02 0.016928 0.118E-03 846.3955 61 -552.032159 0.602E-03 0.463932 0.322E-02 0.016907 0.118E-03 851.0336 62 -552.032201 0.593E-03 0.464090 0.317E-02 0.016918 0.117E-03 857.3235 63 -552.032209 0.584E-03 0.464065 0.312E-02 0.016921 0.115E-03 863.2198 64 -552.032111 0.583E-03 0.463493 0.312E-02 0.016904 0.114E-03 866.3673 65 -552.032222 0.585E-03 0.464097 0.313E-02 0.016925 0.114E-03 867.5869 66 -552.032156 0.579E-03 0.463688 0.311E-02 0.016915 0.113E-03 870.3475 67 -552.032136 0.571E-03 0.463670 0.306E-02 0.016909 0.112E-03 875.0689 68 -552.032138 0.563E-03 0.463724 0.303E-02 0.016906 0.110E-03 880.3294 69 -552.032072 0.559E-03 0.463390 0.300E-02 0.016893 0.109E-03 884.1644 70 -552.032120 0.553E-03 0.463641 0.297E-02 0.016901 0.108E-03 886.6687 71 -552.032139 0.545E-03 0.463744 0.293E-02 0.016905 0.106E-03 894.1166 73 -552.032162 0.536E-03 0.463814 0.288E-02 0.016911 0.104E-03 900.7734 74 -552.032212 0.531E-03 0.464149 0.286E-02 0.016919 0.103E-03 907.1764 75 -552.032247 0.525E-03 0.464434 0.283E-02 0.016923 0.102E-03 910.6055 76 -552.032310 0.527E-03 0.464664 0.285E-02 0.016939 0.102E-03 917.5494 77 -552.032255 0.523E-03 0.464423 0.282E-02 0.016927 0.102E-03 920.5900 78 -552.032272 0.517E-03 0.464552 0.279E-02 0.016929 0.100E-03 925.7008 79 -552.032230 0.512E-03 0.464302 0.277E-02 0.016922 0.993E-04 932.2859 80 -552.032201 0.506E-03 0.464124 0.274E-02 0.016917 0.982E-04 937.7599 81 -552.032281 0.506E-03 0.464432 0.272E-02 0.016937 0.989E-04 946.5842 83 -552.032202 0.496E-03 0.464133 0.264E-02 0.016917 0.978E-04 951.5405 84 -552.032158 0.492E-03 0.463863 0.263E-02 0.016910 0.969E-04 957.0846 85 -552.032179 0.487E-03 0.463997 0.260E-02 0.016914 0.959E-04 963.1620 86 -552.032194 0.481E-03 0.464102 0.257E-02 0.016917 0.948E-04 964.8447 87 -552.032237 0.478E-03 0.464423 0.256E-02 0.016922 0.938E-04 972.9191 88 -552.032267 0.473E-03 0.464537 0.253E-02 0.016929 0.930E-04 975.1070 89 -552.032224 0.470E-03 0.464292 0.252E-02 0.016921 0.922E-04 979.1751 91 -552.032174 0.457E-03 0.463894 0.245E-02 0.016917 0.898E-04 988.8533 92 -552.032100 0.458E-03 0.463499 0.246E-02 0.016903 0.899E-04 992.9172 93 -552.032039 0.457E-03 0.463167 0.245E-02 0.016891 0.897E-04 999.8049 95 -552.032077 0.452E-03 0.463352 0.243E-02 0.016899 0.887E-04 1002.6602 96 -552.032079 0.447E-03 0.463317 0.240E-02 0.016901 0.878E-04 1008.4296 97 -552.032035 0.445E-03 0.463094 0.239E-02 0.016892 0.875E-04 1015.8328 100 -552.031999 0.438E-03 0.463019 0.236E-02 0.016881 0.858E-04 1020.9896 101 -552.031968 0.435E-03 0.462871 0.234E-02 0.016874 0.852E-04 1026.4625 103 -552.032020 0.428E-03 0.463147 0.231E-02 0.016884 0.840E-04 1027.7841 104 -552.031992 0.422E-03 0.463097 0.227E-02 0.016875 0.828E-04 1030.9972 105 -552.031973 0.418E-03 0.463019 0.225E-02 0.016871 0.821E-04 1035.8818 107 -552.031885 0.417E-03 0.462602 0.223E-02 0.016852 0.819E-04 1037.2151 109 -552.031913 0.414E-03 0.462754 0.222E-02 0.016858 0.814E-04 1045.0208 110 -552.031905 0.410E-03 0.462619 0.220E-02 0.016860 0.806E-04 1046.8230 112 -552.031925 0.405E-03 0.462773 0.218E-02 0.016862 0.797E-04 1050.6315 114 -552.031907 0.401E-03 0.462718 0.217E-02 0.016856 0.785E-04 1059.0662 115 -552.031929 0.398E-03 0.462867 0.215E-02 0.016859 0.779E-04 1061.5117 118 -552.031944 0.390E-03 0.462970 0.211E-02 0.016862 0.763E-04 1064.9129 120 -552.032006 0.386E-03 0.463293 0.209E-02 0.016874 0.757E-04 1071.5347 122 -552.031989 0.380E-03 0.463218 0.205E-02 0.016870 0.745E-04 1078.5484 123 -552.031965 0.378E-03 0.463112 0.204E-02 0.016865 0.739E-04 1079.6200 124 -552.031958 0.375E-03 0.463124 0.203E-02 0.016862 0.734E-04 1085.9879 125 -552.031954 0.372E-03 0.463088 0.201E-02 0.016862 0.728E-04 1088.7313 126 -552.031972 0.370E-03 0.463171 0.200E-02 0.016866 0.723E-04 1095.5974 128 -552.031899 0.370E-03 0.462749 0.200E-02 0.016853 0.722E-04 1099.8001 129 -552.031941 0.369E-03 0.463006 0.200E-02 0.016860 0.720E-04 1101.0979 131 -552.031903 0.362E-03 0.462942 0.196E-02 0.016847 0.707E-04 1103.5570 133 -552.031989 0.362E-03 0.463297 0.195E-02 0.016868 0.712E-04 1106.9195 134 -552.031960 0.360E-03 0.463188 0.194E-02 0.016861 0.710E-04 1114.2718 137 -552.031926 0.357E-03 0.462967 0.193E-02 0.016855 0.703E-04 1117.8412 138 -552.031931 0.354E-03 0.463043 0.191E-02 0.016854 0.698E-04 1123.8368 141 -552.031929 0.356E-03 0.463023 0.192E-02 0.016854 0.699E-04 1131.3675 142 -552.031915 0.354E-03 0.462899 0.191E-02 0.016854 0.693E-04 1132.5562 144 -552.031912 0.349E-03 0.462929 0.189E-02 0.016851 0.685E-04 1139.1207 146 -552.031940 0.345E-03 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0.462565 0.136E-02 0.016855 0.510E-04 1329.0318 229 -552.031901 0.254E-03 0.462655 0.135E-02 0.016858 0.506E-04 1336.1306 230 -552.031910 0.253E-03 0.462701 0.135E-02 0.016859 0.504E-04 1337.9551 231 -552.031931 0.253E-03 0.462792 0.135E-02 0.016864 0.505E-04 1339.8703 232 -552.031940 0.252E-03 0.462834 0.134E-02 0.016866 0.503E-04 1344.9901 234 -552.031937 0.250E-03 0.462826 0.133E-02 0.016865 0.499E-04 1346.2147 235 -552.031946 0.249E-03 0.462894 0.133E-02 0.016866 0.497E-04 1348.9218 237 -552.031927 0.248E-03 0.462805 0.132E-02 0.016862 0.493E-04 1349.9684 239 -552.032011 0.248E-03 0.463260 0.131E-02 0.016878 0.497E-04 1351.2290 241 -552.032022 0.247E-03 0.463324 0.131E-02 0.016880 0.494E-04 1354.8216 244 -552.032042 0.247E-03 0.463392 0.131E-02 0.016885 0.495E-04 1359.4668 247 -552.032025 0.245E-03 0.463311 0.129E-02 0.016882 0.490E-04 1363.5337 248 -552.032045 0.245E-03 0.463402 0.129E-02 0.016886 0.489E-04 1365.9467 250 -552.032093 0.246E-03 0.463639 0.130E-02 0.016896 0.491E-04 1367.9802 251 -552.032099 0.245E-03 0.463648 0.129E-02 0.016898 0.490E-04 1371.7049 253 -552.032119 0.243E-03 0.463830 0.129E-02 0.016899 0.484E-04 1373.5998 255 -552.032126 0.242E-03 0.463842 0.128E-02 0.016901 0.482E-04 1379.7539 256 -552.032139 0.241E-03 0.463891 0.128E-02 0.016904 0.481E-04 1381.6967 258 -552.032117 0.241E-03 0.463747 0.128E-02 0.016901 0.480E-04 1388.1071 261 -552.032119 0.239E-03 0.463720 0.127E-02 0.016902 0.476E-04 1393.6661 264 -552.032136 0.237E-03 0.463830 0.126E-02 0.016905 0.471E-04 1399.3769 266 -552.032126 0.235E-03 0.463758 0.125E-02 0.016904 0.468E-04 1405.2038 269 -552.032146 0.234E-03 0.463896 0.125E-02 0.016906 0.465E-04 1409.6578 272 -552.032123 0.232E-03 0.463779 0.124E-02 0.016902 0.461E-04 1416.4003 275 -552.032104 0.231E-03 0.463649 0.123E-02 0.016899 0.457E-04 1421.5168 277 -552.032089 0.230E-03 0.463568 0.123E-02 0.016896 0.455E-04 1423.6280 278 -552.032103 0.229E-03 0.463677 0.123E-02 0.016898 0.454E-04 1425.0032 281 -552.032165 0.233E-03 0.463989 0.124E-02 0.016910 0.460E-04 1429.2581 282 -552.032171 0.232E-03 0.464014 0.124E-02 0.016912 0.459E-04 1430.3186 286 -552.032134 0.230E-03 0.463794 0.123E-02 0.016905 0.454E-04 1438.7520 288 -552.032146 0.229E-03 0.463845 0.123E-02 0.016908 0.452E-04 1439.8609 290 -552.032140 0.227E-03 0.463830 0.122E-02 0.016906 0.449E-04 1443.6032 293 -552.032115 0.226E-03 0.463691 0.121E-02 0.016902 0.447E-04 1446.3088 294 -552.032143 0.227E-03 0.463831 0.121E-02 0.016907 0.448E-04 1455.4100 298 -552.032116 0.225E-03 0.463708 0.120E-02 0.016902 0.445E-04 1458.6475 302 -552.032114 0.223E-03 0.463738 0.119E-02 0.016900 0.441E-04 1461.2912 303 -552.032119 0.223E-03 0.463775 0.119E-02 0.016901 0.440E-04 1466.6870 305 -552.032093 0.222E-03 0.463609 0.119E-02 0.016896 0.439E-04 1470.8517 306 -552.032098 0.222E-03 0.463635 0.119E-02 0.016898 0.437E-04 1471.8655 307 -552.032100 0.221E-03 0.463637 0.118E-02 0.016898 0.436E-04 1473.0753 308 -552.032098 0.220E-03 0.463634 0.118E-02 0.016897 0.435E-04 1475.0619 310 -552.032102 0.219E-03 0.463656 0.117E-02 0.016898 0.432E-04 1479.7621 311 -552.032092 0.218E-03 0.463583 0.117E-02 0.016897 0.431E-04 1481.3500 312 -552.032100 0.218E-03 0.463624 0.117E-02 0.016898 0.430E-04 1486.1202 313 -552.032096 0.217E-03 0.463597 0.116E-02 0.016897 0.428E-04 1488.7208 317 -552.032084 0.215E-03 0.463536 0.115E-02 0.016895 0.423E-04 1494.9709 322 -552.032096 0.215E-03 0.463588 0.115E-02 0.016898 0.424E-04 1501.0301 323 -552.032127 0.216E-03 0.463737 0.115E-02 0.016904 0.427E-04 1505.5807 328 -552.032145 0.213E-03 0.463854 0.113E-02 0.016907 0.421E-04 1512.4671 331 -552.032158 0.211E-03 0.463933 0.113E-02 0.016909 0.418E-04 1515.2088 339 -552.032231 0.213E-03 0.464328 0.114E-02 0.016923 0.420E-04 1521.8541 342 -552.032198 0.212E-03 0.464147 0.113E-02 0.016917 0.419E-04 1524.1847 344 -552.032195 0.211E-03 0.464145 0.112E-02 0.016915 0.416E-04 1526.6206 345 -552.032189 0.211E-03 0.464099 0.112E-02 0.016915 0.415E-04 1530.3225 350 -552.032201 0.209E-03 0.464186 0.111E-02 0.016917 0.412E-04 1537.9744 353 -552.032212 0.207E-03 0.464239 0.110E-02 0.016919 0.409E-04 1541.0570 357 -552.032195 0.205E-03 0.464149 0.109E-02 0.016915 0.405E-04 1545.4739 360 -552.032189 0.204E-03 0.464110 0.109E-02 0.016914 0.403E-04 1548.8722 361 -552.032187 0.203E-03 0.464134 0.108E-02 0.016913 0.401E-04 1554.4769 364 -552.032201 0.202E-03 0.464213 0.108E-02 0.016915 0.398E-04 1557.6394 367 -552.032235 0.202E-03 0.464438 0.108E-02 0.016921 0.399E-04 1560.6453 370 -552.032255 0.202E-03 0.464538 0.107E-02 0.016925 0.398E-04 1562.8092 371 -552.032248 0.201E-03 0.464495 0.107E-02 0.016923 0.397E-04 1566.4393 372 -552.032240 0.201E-03 0.464446 0.107E-02 0.016922 0.396E-04 1570.6708 374 -552.032266 0.201E-03 0.464623 0.108E-02 0.016926 0.397E-04 1572.9324 378 -552.032250 0.200E-03 0.464517 0.107E-02 0.016924 0.393E-04 1576.7347 379 -552.032241 0.199E-03 0.464470 0.107E-02 0.016922 0.392E-04 1579.2216 380 -552.032260 0.198E-03 0.464621 0.106E-02 0.016924 0.390E-04 1581.4441 382 -552.032273 0.198E-03 0.464712 0.106E-02 0.016926 0.389E-04 1586.9192 386 -552.032288 0.196E-03 0.464835 0.105E-02 0.016927 0.386E-04 1591.6853 387 -552.032287 0.196E-03 0.464822 0.105E-02 0.016927 0.385E-04 1594.8085 390 -552.032290 0.194E-03 0.464827 0.104E-02 0.016928 0.383E-04 1598.1109 392 -552.032291 0.194E-03 0.464820 0.104E-02 0.016929 0.381E-04 1600.5243 393 -552.032280 0.193E-03 0.464767 0.104E-02 0.016926 0.381E-04 1603.5767 395 -552.032275 0.193E-03 0.464731 0.103E-02 0.016925 0.379E-04 1605.8022 398 -552.032251 0.192E-03 0.464602 0.103E-02 0.016921 0.377E-04 1609.7840 400 -552.032230 0.191E-03 0.464485 0.102E-02 0.016917 0.376E-04 1612.8596 402 -552.032215 0.191E-03 0.464408 0.102E-02 0.016914 0.376E-04 1614.4954 403 -552.032205 0.190E-03 0.464334 0.101E-02 0.016913 0.374E-04 1619.8312 406 -552.032191 0.189E-03 0.464264 0.101E-02 0.016910 0.373E-04 1622.2387 407 -552.032195 0.188E-03 0.464289 0.100E-02 0.016911 0.372E-04 1623.2730 411 -552.032199 0.186E-03 0.464290 0.994E-03 0.016912 0.368E-04 1627.7840 412 -552.032203 0.186E-03 0.464295 0.992E-03 0.016913 0.367E-04 1628.8104 417 -552.032204 0.184E-03 0.464313 0.985E-03 0.016913 0.364E-04 1629.8899 418 -552.032202 0.184E-03 0.464319 0.982E-03 0.016912 0.364E-04 1636.1908 421 -552.032212 0.183E-03 0.464378 0.976E-03 0.016914 0.361E-04 1639.0243 423 -552.032230 0.183E-03 0.464477 0.974E-03 0.016917 0.361E-04 1642.9928 428 -552.032229 0.181E-03 0.464489 0.966E-03 0.016917 0.357E-04 1646.7667 430 -552.032222 0.180E-03 0.464449 0.962E-03 0.016915 0.355E-04 1651.6872 432 -552.032215 0.179E-03 0.464413 0.958E-03 0.016914 0.354E-04 1653.5677 436 -552.032250 0.179E-03 0.464598 0.958E-03 0.016921 0.353E-04 1657.7801 440 -552.032220 0.178E-03 0.464445 0.952E-03 0.016915 0.351E-04 1660.3375 441 -552.032225 0.178E-03 0.464498 0.952E-03 0.016915 0.351E-04 1663.5939 442 -552.032221 0.177E-03 0.464490 0.950E-03 0.016914 0.350E-04 1668.4324 445 -552.032230 0.177E-03 0.464523 0.946E-03 0.016916 0.349E-04 1669.5139 450 -552.032211 0.176E-03 0.464400 0.940E-03 0.016913 0.346E-04 1671.5615 453 -552.032201 0.173E-03 0.464354 0.928E-03 0.016911 0.342E-04 1673.9749 454 -552.032210 0.173E-03 0.464395 0.927E-03 0.016913 0.342E-04 1678.9107 456 -552.032201 0.173E-03 0.464344 0.924E-03 0.016911 0.341E-04 1680.6369 462 -552.032211 0.171E-03 0.464410 0.914E-03 0.016913 0.338E-04 1681.6785 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.691024725959613E-002 ------- .. >>>>> [ RES MEM : 4.439430 GB ] [ VIRT MEM : 16.100883 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2667.950728 s ] [ CPU TIME: 324564.707048 s ] <<<<< .. * Number of generators 2621433 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.478390 GB ] [ VIRT MEM : 16.143860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2668.015923 s ] [ CPU TIME: 324573.050880 s ] <<<<< .. * Number of selectors 2621433 * pt2_n_tasks_max 263 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8796003977072523 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.94530003 # PT2 -0.08689883 0.00016978 # rPT2 -0.08545378 0.00016696 # # E+PT2 -552.03219886 0.00016978 # E+rPT2 -552.03075381 0.00016696 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 6.111383410162024E-003 E = -551.945300030291 Variance = 0.464341572808072 +/- 9.079441462267621E-004 PT norm = 0.130039406564303 +/- 1.290015527717121E-004 PT2 = -8.689882678322197E-002 +/- 1.697793862660068E-004 rPT2 = -8.545378219700298E-002 +/- 1.669561170452692E-004 E+PT2 = -552.032198857074 +/- 1.697793862660068E-004 E+rPT2 = -552.030753812488 +/- 1.669561170452692E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.60389800933 Vee = 404.073811353449 Vecp = 0.000000000000000E+000 T = 551.884135976513 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0931 -552.05262425 -0.1014 -552.04835280 -0.1100 -552.04896217 -0.1217 -552.04802886 -0.1396 -552.04848180 -0.1688 -552.04884228 -0.2109 -552.04709503 =========== =================== * Number of unique alpha determinants 261731 * Number of unique beta determinants 261809 .. >>>>> [ RES MEM : 5.265778 GB ] [ VIRT MEM : 17.632030 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2686.439166 s ] [ CPU TIME: 326424.084708 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5242880 * Number of threads for diagonalization 128 * Memory(Gb) 8.718111731112003 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.9453000303 0.006111 0.225E-02 1 -551.9550160744 0.006569 0.169E-03 2 -551.9551819244 0.006376 0.109E-04 3 -551.9552081425 0.006366 0.152E-05 4 -551.9552119737 0.006351 0.242E-06 5 -551.9552125694 0.006337 0.348E-07 6 -551.9552126565 0.006332 0.635E-08 7 -551.9552126729 0.006330 0.119E-08 8 -551.9552126760 0.006329 0.239E-09 9 -551.9552126766 0.006329 0.430E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 9.904316 GB ] [ VIRT MEM : 24.031075 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2795.523383 s ] [ CPU TIME: 338228.510694 s ] <<<<< .. .. >>>>> [ RES MEM : 4.669895 GB ] [ VIRT MEM : 16.984184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2795.966286 s ] [ CPU TIME: 338244.456898 s ] <<<<< .. * Energy of state 1 -551.9552126766235 * S^2 of state 1 0.6328544669895229E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.653870 GB ] [ VIRT MEM : 16.984184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2822.430369 s ] [ CPU TIME: 338564.869925 s ] <<<<< .. * Number of generators 5242875 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.768097 GB ] [ VIRT MEM : 17.104321 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2823.810672 s ] [ CPU TIME: 338688.554928 s ] <<<<< .. * Number of selectors 5242875 * pt2_n_tasks_max 525 * PT2 Energy denominator -551.9552126766235 .. >>>>> [ RES MEM : 5.434406 GB ] [ VIRT MEM : 17.822903 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2825.647478 s ] [ CPU TIME: 338916.798572 s ] <<<<< .. * Number of generators 5242875 * Number of comb teeth 100 .. >>>>> [ RES MEM : 5.436039 GB ] [ VIRT MEM : 17.822903 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2825.717028 s ] [ CPU TIME: 338919.677141 s ] <<<<< .. * Number of selectors 5242875 * pt2_n_tasks_max 525 * Number of tasks 5901008 * Number of fragmented tasks 17591 * Number of threads for PT2 128 * Memory (Gb) 48.47137125302106 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.033743 0.240E-02 0.426551 0.154E-01 0.015013 0.380E-03 319.6686 4 -552.035375 0.241E-02 0.436857 0.154E-01 0.015265 0.375E-03 398.0762 5 -552.034401 0.209E-02 0.431902 0.128E-01 0.015067 0.352E-03 471.5124 6 -552.035228 0.190E-02 0.437041 0.116E-01 0.015199 0.318E-03 543.7638 7 -552.035361 0.160E-02 0.438139 0.976E-02 0.015213 0.266E-03 601.6013 8 -552.035028 0.142E-02 0.436662 0.855E-02 0.015136 0.243E-03 672.8622 9 -552.034440 0.139E-02 0.433445 0.829E-02 0.015025 0.242E-03 743.7443 10 -552.034200 0.127E-02 0.432364 0.747E-02 0.014977 0.222E-03 760.7000 11 -552.034340 0.115E-02 0.433922 0.693E-02 0.014979 0.199E-03 781.1368 12 -552.034314 0.105E-02 0.433516 0.633E-02 0.014981 0.181E-03 828.1232 13 -552.034162 0.973E-03 0.432835 0.585E-02 0.014949 0.170E-03 851.3152 14 -552.033860 0.952E-03 0.431300 0.563E-02 0.014887 0.170E-03 895.7577 15 -552.034149 0.932E-03 0.432684 0.542E-02 0.014949 0.170E-03 931.1024 16 -552.033655 0.101E-02 0.429978 0.576E-02 0.014858 0.184E-03 933.0902 17 -552.033584 0.946E-03 0.429361 0.544E-02 0.014851 0.173E-03 946.7343 18 -552.033608 0.893E-03 0.429448 0.514E-02 0.014856 0.163E-03 996.8716 19 -552.033582 0.844E-03 0.429370 0.486E-02 0.014847 0.154E-03 1044.7907 20 -552.033391 0.824E-03 0.428419 0.471E-02 0.014808 0.151E-03 1110.2575 21 -552.033206 0.805E-03 0.427331 0.461E-02 0.014775 0.148E-03 1112.7157 22 -552.033126 0.767E-03 0.427194 0.435E-02 0.014751 0.142E-03 1133.7226 23 -552.033033 0.739E-03 0.426925 0.417E-02 0.014726 0.138E-03 1142.4754 24 -552.032888 0.722E-03 0.426190 0.405E-02 0.014695 0.136E-03 1171.6610 25 -552.033090 0.721E-03 0.427358 0.405E-02 0.014732 0.135E-03 1189.6795 26 -552.033009 0.697E-03 0.426965 0.391E-02 0.014715 0.131E-03 1198.6026 27 -552.033093 0.676E-03 0.427432 0.379E-02 0.014730 0.127E-03 1250.7611 28 -552.033046 0.653E-03 0.427307 0.365E-02 0.014717 0.123E-03 1299.7312 29 -552.032781 0.684E-03 0.425838 0.382E-02 0.014668 0.129E-03 1350.8426 30 -552.032871 0.667E-03 0.426320 0.372E-02 0.014684 0.125E-03 1394.3345 31 -552.033022 0.667E-03 0.427155 0.370E-02 0.014711 0.126E-03 1404.0347 32 -552.033128 0.654E-03 0.427632 0.362E-02 0.014735 0.124E-03 1453.1312 33 -552.033176 0.636E-03 0.427800 0.351E-02 0.014746 0.121E-03 1468.9336 34 -552.033362 0.637E-03 0.428868 0.351E-02 0.014780 0.121E-03 1518.8658 35 -552.033353 0.618E-03 0.428840 0.340E-02 0.014778 0.118E-03 1535.5290 36 -552.033669 0.679E-03 0.430531 0.370E-02 0.014837 0.130E-03 1552.3214 37 -552.033480 0.688E-03 0.429526 0.373E-02 0.014801 0.131E-03 1564.0022 38 -552.033500 0.670E-03 0.429481 0.363E-02 0.014811 0.128E-03 1574.7106 39 -552.033525 0.650E-03 0.429669 0.352E-02 0.014814 0.125E-03 1584.9510 40 -552.033505 0.634E-03 0.429609 0.343E-02 0.014808 0.122E-03 1598.6971 41 -552.033535 0.619E-03 0.429660 0.335E-02 0.014816 0.119E-03 1640.9979 42 -552.033527 0.604E-03 0.429673 0.326E-02 0.014814 0.116E-03 1672.0608 43 -552.033458 0.593E-03 0.429320 0.321E-02 0.014799 0.114E-03 1707.5228 44 -552.033390 0.583E-03 0.429073 0.314E-02 0.014783 0.113E-03 1718.6287 45 -552.033236 0.591E-03 0.428169 0.320E-02 0.014757 0.113E-03 1736.0791 46 -552.033246 0.583E-03 0.428192 0.316E-02 0.014759 0.112E-03 1740.5131 47 -552.033425 0.598E-03 0.429166 0.324E-02 0.014794 0.115E-03 1783.6396 48 -552.033310 0.591E-03 0.428380 0.322E-02 0.014778 0.113E-03 1797.5080 49 -552.033390 0.585E-03 0.428769 0.318E-02 0.014796 0.112E-03 1808.2296 50 -552.033347 0.575E-03 0.428516 0.313E-02 0.014788 0.110E-03 1824.5486 51 -552.033446 0.572E-03 0.428968 0.310E-02 0.014811 0.110E-03 1837.0193 52 -552.033365 0.568E-03 0.428549 0.307E-02 0.014794 0.110E-03 1857.7265 53 -552.033468 0.566E-03 0.429149 0.307E-02 0.014813 0.109E-03 1864.0038 54 -552.033594 0.570E-03 0.429844 0.309E-02 0.014836 0.110E-03 1888.4317 55 -552.033627 0.562E-03 0.430053 0.304E-02 0.014841 0.108E-03 1910.6307 56 -552.033544 0.558E-03 0.429558 0.303E-02 0.014827 0.107E-03 1916.8922 58 -552.033441 0.545E-03 0.429134 0.295E-02 0.014802 0.105E-03 1933.9248 59 -552.033414 0.536E-03 0.428890 0.291E-02 0.014800 0.103E-03 1937.4925 60 -552.033421 0.527E-03 0.428928 0.286E-02 0.014801 0.102E-03 1956.3563 61 -552.033437 0.516E-03 0.429004 0.279E-02 0.014804 0.997E-04 1959.9007 62 -552.033542 0.519E-03 0.429670 0.283E-02 0.014822 0.997E-04 1971.6319 63 -552.033611 0.515E-03 0.430105 0.282E-02 0.014834 0.988E-04 1992.2873 64 -552.033542 0.512E-03 0.429782 0.279E-02 0.014819 0.984E-04 1999.7992 65 -552.033612 0.508E-03 0.430239 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0.320E-04 4328.2754 566 -552.033697 0.166E-03 0.430106 0.908E-03 0.014865 0.319E-04 4332.1595 567 -552.033704 0.166E-03 0.430128 0.907E-03 0.014866 0.319E-04 4333.6622 568 -552.033705 0.165E-03 0.430125 0.905E-03 0.014867 0.318E-04 4336.0847 570 -552.033698 0.165E-03 0.430093 0.903E-03 0.014866 0.318E-04 4348.9914 571 -552.033698 0.165E-03 0.430102 0.902E-03 0.014865 0.317E-04 4350.2753 573 -552.033700 0.164E-03 0.430128 0.902E-03 0.014865 0.316E-04 4356.4957 576 -552.033699 0.164E-03 0.430145 0.903E-03 0.014864 0.316E-04 4360.9632 579 -552.033686 0.164E-03 0.430033 0.897E-03 0.014863 0.315E-04 4362.3625 580 -552.033684 0.163E-03 0.430024 0.896E-03 0.014862 0.314E-04 4372.3394 582 -552.033672 0.163E-03 0.429972 0.894E-03 0.014860 0.314E-04 4375.3586 583 -552.033667 0.163E-03 0.429954 0.892E-03 0.014859 0.313E-04 4380.5452 584 -552.033667 0.163E-03 0.429953 0.891E-03 0.014859 0.313E-04 4383.5403 585 -552.033660 0.162E-03 0.429912 0.890E-03 0.014858 0.312E-04 4388.1106 589 -552.033672 0.161E-03 0.429991 0.886E-03 0.014859 0.310E-04 4392.7713 590 -552.033680 0.161E-03 0.430033 0.886E-03 0.014861 0.310E-04 4399.7509 592 -552.033683 0.161E-03 0.430048 0.883E-03 0.014862 0.309E-04 4404.2828 593 -552.033686 0.161E-03 0.430066 0.881E-03 0.014862 0.309E-04 4408.8888 594 -552.033682 0.160E-03 0.430044 0.880E-03 0.014861 0.308E-04 4411.5494 595 -552.033677 0.160E-03 0.430023 0.879E-03 0.014860 0.308E-04 4416.4475 600 -552.033674 0.160E-03 0.430012 0.877E-03 0.014860 0.308E-04 4417.7370 602 -552.033664 0.160E-03 0.429955 0.875E-03 0.014858 0.307E-04 4433.8466 606 -552.033656 0.159E-03 0.429912 0.871E-03 0.014856 0.305E-04 4436.9790 607 -552.033660 0.159E-03 0.429923 0.869E-03 0.014857 0.305E-04 4438.2440 608 -552.033676 0.159E-03 0.430006 0.872E-03 0.014860 0.306E-04 4444.1576 612 -552.033689 0.159E-03 0.430084 0.870E-03 0.014863 0.305E-04 4457.4336 614 -552.033696 0.159E-03 0.430111 0.870E-03 0.014864 0.305E-04 4459.8149 616 -552.033695 0.159E-03 0.430102 0.870E-03 0.014864 0.305E-04 4463.4985 617 -552.033695 0.158E-03 0.430096 0.869E-03 0.014864 0.305E-04 4465.0711 619 -552.033699 0.158E-03 0.430124 0.867E-03 0.014865 0.304E-04 4471.8398 624 -552.033704 0.157E-03 0.430135 0.863E-03 0.014866 0.303E-04 4482.1171 625 -552.033695 0.157E-03 0.430078 0.863E-03 0.014865 0.303E-04 4489.4264 627 -552.033692 0.157E-03 0.430067 0.861E-03 0.014864 0.302E-04 4493.0554 630 -552.033675 0.157E-03 0.429981 0.859E-03 0.014861 0.302E-04 4501.1876 631 -552.033684 0.157E-03 0.430026 0.858E-03 0.014862 0.302E-04 4510.9385 638 -552.033660 0.155E-03 0.429895 0.852E-03 0.014858 0.299E-04 4513.9171 642 -552.033664 0.155E-03 0.429924 0.848E-03 0.014858 0.298E-04 4515.2547 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.485839974670192E-002 ------- .. >>>>> [ RES MEM : 10.576309 GB ] [ VIRT MEM : 22.714008 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7362.750966 s ] [ CPU TIME: 915641.514783 s ] <<<<< .. * Number of generators 5242875 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 10.576309 GB ] [ VIRT MEM : 22.714008 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7362.848518 s ] [ CPU TIME: 915641.612191 s ] <<<<< .. * Number of selectors 5242875 * pt2_n_tasks_max 525 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8913546743859440 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.95521268 # PT2 -0.07845113 0.00015464 # rPT2 -0.07730254 0.00015238 # # E+PT2 -552.03366380 0.00015464 # E+rPT2 -552.03251521 0.00015238 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 6.328544669895229E-003 E = -551.955212676624 Variance = 0.429924281950309 +/- 8.479954910278979E-004 PT norm = 0.121895035775465 +/- 1.220791129546660E-004 PT2 = -7.845112816214067E-002 +/- 1.546448404325989E-004 rPT2 = -7.730253617817151E-002 +/- 1.523807069746840E-004 E+PT2 = -552.033663804786 +/- 1.546448404325989E-004 E+rPT2 = -552.032515212802 +/- 1.523807069746840E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.61185920314 Vee = 404.052948116621 Vecp = 0.000000000000000E+000 T = 551.903047760814 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0855 -552.04921949 -0.0931 -552.05074786 -0.1014 -552.04906481 -0.1100 -552.04922863 -0.1217 -552.04849700 -0.1396 -552.04868440 -0.1688 -552.04890614 =========== =================== * Number of unique alpha determinants 429912 * Number of unique beta determinants 429826 .. >>>>> [ RES MEM : 7.025280 GB ] [ VIRT MEM : 19.880962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7419.872540 s ] [ CPU TIME: 921530.918330 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10485760 * Number of threads for diagonalization 128 * Memory(Gb) 16.94422328844666 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.9552126766 0.006329 0.223E-02 1 -551.9652555363 0.006466 0.182E-03 2 -551.9654271131 0.006353 0.111E-04 3 -551.9654536041 0.006355 0.152E-05 4 -551.9654576129 0.006354 0.277E-06 5 -551.9654582960 0.006341 0.424E-07 6 -551.9654584083 0.006334 0.847E-08 7 -551.9654584308 0.006332 0.198E-08 8 -551.9654584357 0.006331 0.409E-09 9 -551.9654584368 0.006331 0.784E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 17.435024 GB ] [ VIRT MEM : 33.888783 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7791.819088 s ] [ CPU TIME: 962013.860326 s ] <<<<< .. .. >>>>> [ RES MEM : 6.888092 GB ] [ VIRT MEM : 19.709076 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7792.815113 s ] [ CPU TIME: 962017.951572 s ] <<<<< .. * Energy of state 1 -551.9654584367794 * S^2 of state 1 0.6330644983834054E-02 * Saved determinants 10485760 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 6.878540 GB ] [ VIRT MEM : 19.709076 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7847.048420 s ] [ CPU TIME: 962638.164407 s ] <<<<< .. * Number of generators 10485751 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 6.672451 GB ] [ VIRT MEM : 18.806744 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7850.284671 s ] [ CPU TIME: 962826.410268 s ] <<<<< .. * Number of selectors 10485751 * pt2_n_tasks_max 950 * PT2 Energy denominator -551.9654584367794 .. >>>>> [ RES MEM : 8.323761 GB ] [ VIRT MEM : 20.580200 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7855.833903 s ] [ CPU TIME: 963421.245198 s ] <<<<< .. * Number of generators 10485751 * Number of comb teeth 100 .. >>>>> [ RES MEM : 8.323761 GB ] [ VIRT MEM : 20.580200 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7856.061069 s ] [ CPU TIME: 963421.472196 s ] <<<<< .. * Number of selectors 10485751 * pt2_n_tasks_max 950 * Number of tasks 11536055 * Number of fragmented tasks 17976 * Number of threads for PT2 128 * Memory (Gb) 49.07123578999192 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.034956 0.878E-03 0.388909 0.644E-02 0.012865 0.123E-03 704.5462 4 -552.035684 0.998E-03 0.392101 0.555E-02 0.013025 0.198E-03 866.1974 5 -552.035736 0.757E-03 0.393314 0.437E-02 0.012995 0.154E-03 1030.8900 6 -552.035351 0.733E-03 0.391537 0.396E-02 0.012911 0.154E-03 1188.2667 7 -552.035986 0.904E-03 0.396217 0.591E-02 0.012993 0.154E-03 1316.6869 8 -552.035541 0.911E-03 0.393241 0.599E-02 0.012929 0.149E-03 1467.4636 9 -552.035325 0.835E-03 0.392531 0.533E-02 0.012872 0.144E-03 1618.0925 10 -552.035880 0.938E-03 0.395123 0.545E-02 0.012998 0.182E-03 1654.2355 11 -552.036172 0.898E-03 0.396255 0.505E-02 0.013066 0.179E-03 1688.6774 12 -552.036097 0.821E-03 0.395400 0.469E-02 0.013069 0.163E-03 1787.8466 13 -552.036130 0.755E-03 0.395510 0.430E-02 0.013078 0.150E-03 1843.3127 14 -552.036226 0.707E-03 0.396523 0.415E-02 0.013080 0.138E-03 1945.0271 15 -552.036206 0.658E-03 0.396194 0.387E-02 0.013082 0.128E-03 2028.0433 16 -552.036418 0.651E-03 0.397660 0.391E-02 0.013113 0.124E-03 2035.4310 17 -552.036820 0.735E-03 0.400250 0.452E-02 0.013176 0.133E-03 2064.3238 18 -552.037217 0.801E-03 0.402367 0.477E-02 0.013254 0.148E-03 2158.6550 19 -552.036999 0.789E-03 0.401712 0.456E-02 0.013197 0.151E-03 2278.7124 20 -552.036610 0.846E-03 0.399845 0.472E-02 0.013117 0.165E-03 2402.1693 21 -552.036316 0.857E-03 0.398478 0.469E-02 0.013055 0.169E-03 2424.5307 22 -552.036166 0.830E-03 0.397722 0.454E-02 0.013024 0.163E-03 2467.1713 23 -552.035896 0.839E-03 0.396184 0.460E-02 0.012976 0.163E-03 2492.7017 24 -552.035623 0.849E-03 0.394607 0.469E-02 0.012927 0.164E-03 2566.7114 25 -552.035488 0.825E-03 0.394048 0.453E-02 0.012899 0.160E-03 2611.0745 26 -552.035791 0.849E-03 0.395622 0.463E-02 0.012958 0.165E-03 2634.9403 27 -552.035598 0.839E-03 0.394330 0.464E-02 0.012928 0.161E-03 2741.1973 28 -552.035433 0.826E-03 0.393375 0.457E-02 0.012898 0.158E-03 2845.1310 29 -552.035273 0.813E-03 0.392286 0.455E-02 0.012875 0.154E-03 2943.3640 30 -552.035080 0.809E-03 0.391205 0.452E-02 0.012840 0.153E-03 3035.5806 31 -552.035042 0.781E-03 0.391036 0.436E-02 0.012832 0.148E-03 3068.9100 32 -552.034999 0.757E-03 0.390785 0.423E-02 0.012825 0.144E-03 3155.5907 33 -552.034911 0.739E-03 0.390219 0.414E-02 0.012810 0.140E-03 3202.3903 34 -552.035039 0.732E-03 0.390998 0.412E-02 0.012830 0.138E-03 3304.9733 35 -552.035140 0.718E-03 0.391662 0.405E-02 0.012848 0.135E-03 3354.7495 36 -552.035247 0.706E-03 0.392332 0.400E-02 0.012864 0.132E-03 3386.4024 37 -552.035194 0.688E-03 0.391862 0.392E-02 0.012860 0.128E-03 3418.6576 38 -552.035248 0.672E-03 0.392058 0.382E-02 0.012873 0.125E-03 3434.6507 39 -552.035402 0.673E-03 0.392901 0.382E-02 0.012902 0.126E-03 3462.7083 40 -552.035480 0.660E-03 0.393254 0.373E-02 0.012920 0.124E-03 3507.6268 41 -552.035610 0.657E-03 0.394023 0.372E-02 0.012942 0.123E-03 3580.9067 42 -552.035621 0.641E-03 0.394186 0.363E-02 0.012942 0.120E-03 3657.1335 43 -552.035875 0.677E-03 0.395484 0.377E-02 0.012995 0.129E-03 3746.1603 44 -552.035878 0.661E-03 0.395466 0.368E-02 0.012996 0.126E-03 3768.4835 45 -552.035792 0.652E-03 0.395142 0.361E-02 0.012976 0.125E-03 3809.7571 46 -552.035763 0.637E-03 0.395058 0.353E-02 0.012970 0.122E-03 3828.1492 47 -552.035568 0.654E-03 0.394001 0.362E-02 0.012933 0.125E-03 3907.3268 48 -552.035673 0.649E-03 0.394432 0.357E-02 0.012957 0.124E-03 3947.6042 49 -552.035746 0.640E-03 0.394792 0.350E-02 0.012971 0.123E-03 3977.1575 50 -552.035680 0.631E-03 0.394414 0.345E-02 0.012959 0.121E-03 4013.4508 51 -552.035617 0.621E-03 0.394024 0.341E-02 0.012948 0.119E-03 4042.5252 52 -552.035624 0.609E-03 0.394030 0.334E-02 0.012951 0.117E-03 4080.6689 53 -552.035642 0.599E-03 0.394166 0.328E-02 0.012953 0.115E-03 4102.1392 54 -552.035659 0.588E-03 0.394436 0.323E-02 0.012951 0.113E-03 4133.4925 55 -552.035684 0.577E-03 0.394586 0.317E-02 0.012955 0.111E-03 4165.2169 56 -552.035706 0.567E-03 0.394740 0.312E-02 0.012958 0.109E-03 4190.3892 58 -552.035625 0.551E-03 0.394274 0.303E-02 0.012943 0.105E-03 4225.3209 59 -552.035647 0.542E-03 0.394323 0.298E-02 0.012950 0.104E-03 4232.0442 60 -552.035593 0.535E-03 0.394147 0.294E-02 0.012936 0.103E-03 4254.1201 61 -552.035562 0.527E-03 0.394005 0.289E-02 0.012930 0.102E-03 4284.3719 62 -552.035541 0.519E-03 0.393891 0.285E-02 0.012925 0.999E-04 4310.6271 63 -552.035551 0.511E-03 0.393892 0.280E-02 0.012929 0.984E-04 4350.3075 64 -552.035612 0.506E-03 0.394185 0.276E-02 0.012942 0.977E-04 4366.5575 65 -552.035651 0.499E-03 0.394252 0.272E-02 0.012953 0.969E-04 4383.0610 66 -552.035666 0.492E-03 0.394304 0.268E-02 0.012957 0.955E-04 4387.6912 67 -552.035743 0.490E-03 0.394688 0.267E-02 0.012973 0.953E-04 4420.9867 68 -552.035693 0.486E-03 0.394532 0.263E-02 0.012960 0.948E-04 4431.6845 69 -552.035633 0.482E-03 0.394202 0.262E-02 0.012949 0.941E-04 4462.5301 70 -552.035507 0.488E-03 0.393473 0.264E-02 0.012926 0.951E-04 4478.2570 71 -552.035578 0.486E-03 0.393949 0.265E-02 0.012937 0.943E-04 4517.5965 72 -552.035514 0.484E-03 0.393548 0.264E-02 0.012927 0.936E-04 4520.6950 73 -552.035599 0.485E-03 0.393952 0.264E-02 0.012945 0.941E-04 4546.7917 74 -552.035627 0.480E-03 0.394172 0.262E-02 0.012948 0.930E-04 4588.8073 75 -552.035691 0.478E-03 0.394504 0.261E-02 0.012960 0.926E-04 4607.1036 76 -552.035696 0.472E-03 0.394495 0.257E-02 0.012962 0.914E-04 4630.4068 77 -552.035718 0.466E-03 0.394672 0.255E-02 0.012964 0.902E-04 4666.7134 78 -552.035742 0.461E-03 0.394816 0.252E-02 0.012969 0.892E-04 4696.9181 79 -552.035672 0.460E-03 0.394502 0.251E-02 0.012953 0.893E-04 4707.1511 80 -552.035609 0.459E-03 0.394230 0.249E-02 0.012940 0.893E-04 4749.8636 81 -552.035618 0.453E-03 0.394246 0.246E-02 0.012943 0.882E-04 4771.8197 82 -552.035653 0.451E-03 0.394440 0.245E-02 0.012948 0.876E-04 4804.1671 83 -552.035650 0.446E-03 0.394364 0.242E-02 0.012950 0.866E-04 4810.1175 84 -552.035609 0.442E-03 0.394083 0.241E-02 0.012944 0.857E-04 4837.5053 85 -552.035594 0.437E-03 0.394000 0.238E-02 0.012942 0.847E-04 4862.8999 86 -552.035592 0.432E-03 0.393997 0.235E-02 0.012940 0.837E-04 4896.6940 87 -552.035556 0.429E-03 0.393804 0.233E-02 0.012934 0.830E-04 4931.2577 88 -552.035461 0.434E-03 0.393281 0.237E-02 0.012916 0.840E-04 4932.7779 89 -552.035524 0.434E-03 0.393650 0.237E-02 0.012926 0.837E-04 4958.4570 90 -552.035518 0.429E-03 0.393628 0.234E-02 0.012925 0.828E-04 4978.5775 91 -552.035469 0.427E-03 0.393338 0.233E-02 0.012917 0.827E-04 5012.1678 92 -552.035411 0.427E-03 0.392986 0.233E-02 0.012907 0.824E-04 5034.2657 93 -552.035389 0.423E-03 0.392826 0.231E-02 0.012904 0.815E-04 5063.5907 94 -552.035452 0.423E-03 0.393228 0.232E-02 0.012913 0.812E-04 5078.3177 95 -552.035490 0.420E-03 0.393419 0.230E-02 0.012921 0.807E-04 5094.9679 96 -552.035555 0.421E-03 0.393689 0.229E-02 0.012937 0.814E-04 5117.2028 97 -552.035516 0.418E-03 0.393545 0.227E-02 0.012927 0.811E-04 5147.6837 98 -552.035475 0.416E-03 0.393253 0.227E-02 0.012921 0.805E-04 5166.8780 99 -552.035542 0.417E-03 0.393571 0.227E-02 0.012935 0.809E-04 5171.2985 100 -552.035512 0.414E-03 0.393454 0.225E-02 0.012929 0.804E-04 5196.1850 101 -552.035524 0.409E-03 0.393584 0.223E-02 0.012929 0.792E-04 5214.7753 102 -552.035589 0.410E-03 0.393932 0.223E-02 0.012941 0.795E-04 5227.5665 103 -552.035551 0.408E-03 0.393681 0.222E-02 0.012935 0.789E-04 5248.8242 104 -552.035633 0.412E-03 0.394206 0.226E-02 0.012948 0.792E-04 5275.5300 105 -552.035633 0.408E-03 0.394235 0.224E-02 0.012948 0.785E-04 5304.0915 107 -552.035513 0.410E-03 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-552.035160 0.163E-03 0.392329 0.910E-03 0.012837 0.308E-04 10196.1001 659 -552.035160 0.163E-03 0.392330 0.908E-03 0.012837 0.307E-04 10198.6754 661 -552.035163 0.163E-03 0.392348 0.906E-03 0.012837 0.307E-04 10211.5827 664 -552.035171 0.162E-03 0.392411 0.903E-03 0.012838 0.305E-04 10223.0188 666 -552.035166 0.162E-03 0.392378 0.901E-03 0.012837 0.305E-04 10230.0914 669 -552.035167 0.161E-03 0.392363 0.900E-03 0.012838 0.304E-04 10245.8975 670 -552.035177 0.162E-03 0.392426 0.900E-03 0.012840 0.304E-04 10250.3566 672 -552.035177 0.161E-03 0.392418 0.898E-03 0.012840 0.303E-04 10259.2077 676 -552.035177 0.160E-03 0.392406 0.895E-03 0.012840 0.302E-04 10271.5285 678 -552.035171 0.160E-03 0.392374 0.893E-03 0.012839 0.301E-04 10282.5963 681 -552.035180 0.160E-03 0.392443 0.891E-03 0.012840 0.300E-04 10292.4887 682 -552.035172 0.160E-03 0.392396 0.891E-03 0.012839 0.300E-04 10303.6761 683 -552.035172 0.159E-03 0.392401 0.890E-03 0.012839 0.300E-04 10306.7871 684 -552.035175 0.159E-03 0.392421 0.888E-03 0.012839 0.299E-04 10319.6452 685 -552.035170 0.159E-03 0.392392 0.888E-03 0.012838 0.299E-04 10332.6773 688 -552.035167 0.159E-03 0.392389 0.886E-03 0.012837 0.298E-04 10336.4476 689 -552.035166 0.159E-03 0.392376 0.884E-03 0.012838 0.298E-04 10338.3061 690 -552.035170 0.158E-03 0.392403 0.884E-03 0.012838 0.297E-04 10344.7809 693 -552.035167 0.158E-03 0.392383 0.880E-03 0.012837 0.296E-04 10351.4475 694 -552.035165 0.157E-03 0.392374 0.879E-03 0.012837 0.296E-04 10353.2559 698 -552.035158 0.157E-03 0.392346 0.875E-03 0.012835 0.294E-04 10366.2894 700 -552.035166 0.156E-03 0.392383 0.873E-03 0.012837 0.294E-04 10380.0452 701 -552.035177 0.157E-03 0.392447 0.874E-03 0.012839 0.294E-04 10384.8326 704 -552.035171 0.156E-03 0.392419 0.870E-03 0.012838 0.293E-04 10392.4186 706 -552.035178 0.156E-03 0.392468 0.869E-03 0.012839 0.293E-04 10399.1276 707 -552.035172 0.156E-03 0.392446 0.868E-03 0.012838 0.292E-04 10400.7521 709 -552.035169 0.155E-03 0.392434 0.866E-03 0.012837 0.292E-04 10414.4793 711 -552.035172 0.155E-03 0.392447 0.864E-03 0.012837 0.291E-04 10431.1454 713 -552.035195 0.155E-03 0.392586 0.862E-03 0.012841 0.291E-04 10440.4746 714 -552.035191 0.154E-03 0.392570 0.861E-03 0.012841 0.290E-04 10442.2451 715 -552.035196 0.154E-03 0.392597 0.860E-03 0.012841 0.290E-04 10448.3420 718 -552.035195 0.154E-03 0.392577 0.858E-03 0.012841 0.290E-04 10461.9519 719 -552.035188 0.154E-03 0.392542 0.858E-03 0.012840 0.290E-04 10478.4464 723 -552.035182 0.154E-03 0.392495 0.856E-03 0.012839 0.289E-04 10484.1309 724 -552.035189 0.154E-03 0.392520 0.855E-03 0.012841 0.289E-04 10487.3011 725 -552.035185 0.153E-03 0.392491 0.854E-03 0.012840 0.289E-04 10496.4372 734 -552.035204 0.152E-03 0.392604 0.845E-03 0.012844 0.286E-04 10508.7259 735 -552.035197 0.152E-03 0.392566 0.845E-03 0.012842 0.286E-04 10529.3836 738 -552.035218 0.152E-03 0.392687 0.845E-03 0.012846 0.285E-04 10531.0760 739 -552.035213 0.152E-03 0.392657 0.844E-03 0.012845 0.285E-04 10535.9158 741 -552.035206 0.151E-03 0.392618 0.843E-03 0.012844 0.285E-04 10544.0783 742 -552.035212 0.151E-03 0.392653 0.842E-03 0.012845 0.284E-04 10555.4509 746 -552.035221 0.151E-03 0.392701 0.839E-03 0.012847 0.284E-04 10577.5993 747 -552.035230 0.151E-03 0.392749 0.840E-03 0.012849 0.284E-04 10591.1660 751 -552.035238 0.150E-03 0.392788 0.836E-03 0.012850 0.282E-04 10607.5728 759 -552.035229 0.149E-03 0.392743 0.829E-03 0.012849 0.280E-04 10608.8390 760 -552.035225 0.149E-03 0.392724 0.828E-03 0.012848 0.280E-04 10624.3257 761 -552.035219 0.149E-03 0.392693 0.828E-03 0.012847 0.280E-04 10630.0200 764 -552.035216 0.148E-03 0.392674 0.825E-03 0.012846 0.279E-04 10638.8620 768 -552.035212 0.148E-03 0.392664 0.824E-03 0.012845 0.278E-04 10654.9622 770 -552.035200 0.148E-03 0.392606 0.823E-03 0.012843 0.278E-04 10668.3153 772 -552.035189 0.148E-03 0.392537 0.822E-03 0.012841 0.278E-04 10677.0772 774 -552.035190 0.147E-03 0.392537 0.820E-03 0.012841 0.277E-04 10684.6584 779 -552.035175 0.147E-03 0.392468 0.818E-03 0.012838 0.276E-04 10702.6589 785 -552.035172 0.146E-03 0.392457 0.813E-03 0.012837 0.274E-04 10716.1290 786 -552.035168 0.146E-03 0.392432 0.812E-03 0.012836 0.274E-04 10732.6785 795 -552.035142 0.145E-03 0.392290 0.808E-03 0.012832 0.272E-04 10751.2808 797 -552.035157 0.145E-03 0.392371 0.810E-03 0.012834 0.273E-04 10763.5034 799 -552.035156 0.145E-03 0.392365 0.808E-03 0.012834 0.272E-04 10771.7757 800 -552.035150 0.145E-03 0.392337 0.807E-03 0.012833 0.272E-04 10781.8227 801 -552.035142 0.145E-03 0.392299 0.807E-03 0.012832 0.272E-04 10783.0907 804 -552.035149 0.145E-03 0.392321 0.808E-03 0.012833 0.273E-04 10798.8804 805 -552.035145 0.145E-03 0.392298 0.807E-03 0.012832 0.272E-04 10809.0461 806 -552.035140 0.145E-03 0.392279 0.806E-03 0.012831 0.272E-04 10812.8940 807 -552.035154 0.145E-03 0.392346 0.808E-03 0.012834 0.273E-04 10816.3936 808 -552.035160 0.145E-03 0.392368 0.807E-03 0.012836 0.273E-04 10822.0592 812 -552.035153 0.145E-03 0.392331 0.806E-03 0.012835 0.273E-04 10825.2489 814 -552.035145 0.145E-03 0.392290 0.804E-03 0.012833 0.273E-04 10831.0433 821 -552.035127 0.144E-03 0.392192 0.800E-03 0.012829 0.271E-04 10846.0180 824 -552.035120 0.144E-03 0.392151 0.797E-03 0.012828 0.270E-04 10856.8170 826 -552.035124 0.143E-03 0.392173 0.796E-03 0.012829 0.270E-04 10863.9114 828 -552.035124 0.143E-03 0.392167 0.796E-03 0.012829 0.270E-04 10872.6562 830 -552.035123 0.143E-03 0.392153 0.794E-03 0.012829 0.270E-04 10876.9998 831 -552.035132 0.143E-03 0.392204 0.794E-03 0.012831 0.270E-04 10879.1581 833 -552.035143 0.143E-03 0.392270 0.795E-03 0.012833 0.270E-04 10892.9042 835 -552.035149 0.143E-03 0.392306 0.794E-03 0.012834 0.270E-04 10910.8722 837 -552.035174 0.144E-03 0.392436 0.797E-03 0.012839 0.272E-04 10917.6827 839 -552.035167 0.144E-03 0.392403 0.796E-03 0.012837 0.271E-04 10919.3958 842 -552.035160 0.143E-03 0.392361 0.794E-03 0.012836 0.271E-04 10923.8508 843 -552.035152 0.143E-03 0.392324 0.794E-03 0.012834 0.271E-04 10926.4283 846 -552.035161 0.143E-03 0.392385 0.794E-03 0.012836 0.271E-04 10940.4864 850 -552.035152 0.143E-03 0.392335 0.791E-03 0.012834 0.270E-04 10950.0558 851 -552.035152 0.143E-03 0.392334 0.790E-03 0.012834 0.269E-04 10961.1319 856 -552.035167 0.142E-03 0.392401 0.787E-03 0.012837 0.269E-04 10966.1516 857 -552.035160 0.142E-03 0.392357 0.787E-03 0.012836 0.269E-04 10971.4768 866 -552.035180 0.141E-03 0.392438 0.782E-03 0.012841 0.267E-04 10988.2240 869 -552.035186 0.141E-03 0.392477 0.780E-03 0.012842 0.267E-04 10997.2183 870 -552.035180 0.141E-03 0.392444 0.780E-03 0.012840 0.267E-04 11001.7959 872 -552.035171 0.141E-03 0.392392 0.779E-03 0.012839 0.266E-04 11019.6802 881 -552.035175 0.140E-03 0.392409 0.773E-03 0.012840 0.264E-04 11036.5656 883 -552.035172 0.140E-03 0.392384 0.773E-03 0.012839 0.264E-04 11045.4653 884 -552.035172 0.140E-03 0.392384 0.772E-03 0.012839 0.264E-04 11053.1279 885 -552.035172 0.139E-03 0.392384 0.771E-03 0.012839 0.264E-04 11056.9222 886 -552.035177 0.139E-03 0.392422 0.768E-03 0.012840 0.263E-04 11079.3265 894 -552.035195 0.139E-03 0.392506 0.766E-03 0.012844 0.263E-04 11081.0463 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.284430514791828E-002 ------- .. >>>>> [ RES MEM : 13.609352 GB ] [ VIRT MEM : 26.345402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18975.639297 s ] [ CPU TIME: 2374760.298433 s ] <<<<< .. * Number of generators 10485751 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 13.609352 GB ] [ VIRT MEM : 26.345402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18975.881498 s ] [ CPU TIME: 2374760.540467 s ] <<<<< .. * Number of selectors 10485751 * pt2_n_tasks_max 950 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9034710628954424 Summary at N_det = 10485760 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.96545844 # PT2 -0.06973956 0.00013868 # rPT2 -0.06885517 0.00013692 # # E+PT2 -552.03519800 0.00013868 # E+rPT2 -552.03431360 0.00013692 # ============ ============================= N_det = 10485760 N_states = 1 * State 1 < S^2 > = 6.330644983834054E-003 E = -551.965458436779 Variance = 0.392526287769709 +/- 7.655297021365201E-004 PT norm = 0.113332718788169 +/- 1.159645350131830E-004 PT2 = -6.973956471907224E-002 +/- 1.386788005086235E-004 rPT2 = -6.885516793115334E-002 +/- 1.369201562409639E-004 E+PT2 = -552.035198001498 +/- 1.386788005086235E-004 E+rPT2 = -552.034313604711 +/- 1.369201562409639E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.62293177519 Vee = 404.033492782524 Vecp = 0.000000000000000E+000 T = 551.923329906809 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0773 -552.04897244 -0.0855 -552.04908419 -0.0931 -552.04995741 -0.1014 -552.04916397 -0.1100 -552.04924739 -0.1217 -552.04872233 -0.1396 -552.04880040 =========== =================== * Number of unique alpha determinants 716932 * Number of unique beta determinants 716736 .. >>>>> [ RES MEM : 12.213730 GB ] [ VIRT MEM : 26.264034 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19163.877277 s ] [ CPU TIME: 2393745.848146 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) 33.13827233389020 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.9654584368 0.006331 0.218E-02 1 -551.9756895314 0.006115 0.183E-03 2 -551.9758645636 0.006093 0.114E-04 3 -551.9758916718 0.006104 0.144E-05 4 -551.9758957115 0.006113 0.295E-06 5 -551.9758964672 0.006104 0.467E-07 6 -551.9758965972 0.006098 0.942E-08 7 -551.9758966233 0.006097 0.188E-08 8 -551.9758966281 0.006096 0.363E-09 9 -551.9758966290 0.006096 0.737E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 33.171135 GB ] [ VIRT MEM : 54.451550 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20622.388411 s ] [ CPU TIME: 2549640.610738 s ] <<<<< .. .. >>>>> [ RES MEM : 12.077328 GB ] [ VIRT MEM : 26.092155 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20624.069469 s ] [ CPU TIME: 2549642.811508 s ] <<<<< .. * Energy of state 1 -551.9758966290119 * S^2 of state 1 0.6095797938665316E-02 * Saved determinants 20971520 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 12.070156 GB ] [ VIRT MEM : 26.092155 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20725.327457 s ] [ CPU TIME: 2550631.156080 s ] <<<<< .. * Number of generators 20971497 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 11.527988 GB ] [ VIRT MEM : 24.232815 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20732.300801 s ] [ CPU TIME: 2551016.353047 s ] <<<<< .. * Number of selectors 20971497 * pt2_n_tasks_max 950 * PT2 Energy denominator -551.9758966290119 .. >>>>> [ RES MEM : 14.700581 GB ] [ VIRT MEM : 27.572666 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20744.400745 s ] [ CPU TIME: 2552249.405406 s ] <<<<< .. * Number of generators 20971497 * Number of comb teeth 100 .. >>>>> [ RES MEM : 14.700581 GB ] [ VIRT MEM : 27.572666 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20744.817897 s ] [ CPU TIME: 2552249.822333 s ] <<<<< .. * Number of selectors 20971497 * pt2_n_tasks_max 950 * Number of tasks 22034661 * Number of fragmented tasks 18356 * Number of threads for PT2 128 * Memory (Gb) 50.21459468152374 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.035208 0.357E-02 0.344782 0.190E-01 0.010600 0.707E-03 1334.7705 4 -552.035651 0.244E-02 0.346763 0.130E-01 0.010690 0.484E-03 1663.9376 5 -552.037452 0.267E-02 0.358624 0.160E-01 0.010965 0.470E-03 1954.9015 6 -552.036698 0.229E-02 0.353951 0.138E-01 0.010831 0.404E-03 2242.2372 7 -552.036512 0.193E-02 0.352112 0.117E-01 0.010817 0.339E-03 2485.5366 8 -552.037592 0.200E-02 0.358551 0.121E-01 0.011003 0.350E-03 2785.0071 9 -552.037296 0.179E-02 0.356405 0.109E-01 0.010966 0.309E-03 3068.7077 10 -552.037919 0.172E-02 0.359344 0.101E-01 0.011097 0.307E-03 3136.2685 11 -552.037453 0.162E-02 0.357302 0.939E-02 0.010996 0.295E-03 3202.9067 12 -552.037183 0.150E-02 0.355334 0.879E-02 0.010959 0.272E-03 3420.7560 13 -552.036587 0.151E-02 0.352151 0.870E-02 0.010850 0.274E-03 3512.7465 14 -552.036254 0.143E-02 0.350193 0.828E-02 0.010788 0.261E-03 3717.2394 15 -552.035991 0.136E-02 0.348667 0.784E-02 0.010742 0.247E-03 3908.7119 16 -552.035660 0.131E-02 0.346573 0.763E-02 0.010687 0.238E-03 3973.1752 17 -552.036121 0.132E-02 0.348969 0.756E-02 0.010775 0.240E-03 3995.4766 18 -552.036464 0.129E-02 0.351488 0.757E-02 0.010822 0.231E-03 4162.4569 19 -552.036138 0.126E-02 0.350047 0.730E-02 0.010752 0.230E-03 4396.8449 20 -552.036212 0.120E-02 0.350680 0.695E-02 0.010759 0.218E-03 4636.1938 21 -552.036459 0.117E-02 0.352362 0.682E-02 0.010793 0.210E-03 4676.9455 22 -552.036233 0.113E-02 0.351111 0.662E-02 0.010751 0.204E-03 4761.4444 23 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-552.036889 0.131E-03 0.353673 0.750E-03 0.010901 0.242E-04 22519.1861 1174 -552.036893 0.131E-03 0.353698 0.749E-03 0.010901 0.242E-04 22522.8727 1175 -552.036891 0.131E-03 0.353693 0.749E-03 0.010901 0.242E-04 22529.8173 1179 -552.036874 0.131E-03 0.353599 0.748E-03 0.010897 0.242E-04 22560.0022 1186 -552.036859 0.130E-03 0.353486 0.744E-03 0.010896 0.240E-04 22581.4162 1188 -552.036871 0.131E-03 0.353550 0.748E-03 0.010898 0.241E-04 22595.1865 1189 -552.036870 0.131E-03 0.353545 0.748E-03 0.010898 0.241E-04 22599.3442 1190 -552.036867 0.131E-03 0.353523 0.747E-03 0.010897 0.241E-04 22610.9285 1192 -552.036865 0.131E-03 0.353512 0.748E-03 0.010897 0.241E-04 22617.1696 1196 -552.036861 0.131E-03 0.353486 0.748E-03 0.010896 0.241E-04 22646.5808 1200 -552.036872 0.131E-03 0.353547 0.747E-03 0.010898 0.240E-04 22668.5195 1201 -552.036872 0.131E-03 0.353545 0.746E-03 0.010898 0.240E-04 22677.5810 1203 -552.036868 0.131E-03 0.353523 0.745E-03 0.010898 0.240E-04 22685.9469 1206 -552.036871 0.130E-03 0.353544 0.745E-03 0.010898 0.240E-04 22698.2054 1207 -552.036871 0.130E-03 0.353544 0.744E-03 0.010898 0.240E-04 22702.9752 1215 -552.036851 0.130E-03 0.353438 0.741E-03 0.010895 0.239E-04 22733.7007 1217 -552.036858 0.130E-03 0.353471 0.740E-03 0.010896 0.238E-04 22760.2597 1222 -552.036854 0.129E-03 0.353445 0.738E-03 0.010895 0.238E-04 22768.4309 1224 -552.036852 0.129E-03 0.353430 0.737E-03 0.010895 0.238E-04 22773.0928 1227 -552.036868 0.129E-03 0.353522 0.738E-03 0.010898 0.238E-04 22778.8870 1228 -552.036867 0.129E-03 0.353514 0.737E-03 0.010898 0.237E-04 22790.7766 1232 -552.036874 0.129E-03 0.353552 0.736E-03 0.010899 0.237E-04 22818.1488 1238 -552.036859 0.129E-03 0.353458 0.734E-03 0.010897 0.236E-04 22847.2935 1239 -552.036852 0.129E-03 0.353422 0.735E-03 0.010895 0.237E-04 22855.0303 1240 -552.036852 0.129E-03 0.353418 0.734E-03 0.010895 0.236E-04 22864.1969 1242 -552.036846 0.129E-03 0.353387 0.734E-03 0.010894 0.236E-04 22868.6162 1243 -552.036848 0.129E-03 0.353399 0.733E-03 0.010895 0.236E-04 22871.4144 1244 -552.036850 0.128E-03 0.353416 0.733E-03 0.010895 0.236E-04 22885.5978 1250 -552.036858 0.128E-03 0.353470 0.732E-03 0.010896 0.235E-04 22903.6493 1255 -552.036852 0.128E-03 0.353442 0.729E-03 0.010895 0.235E-04 22933.0331 1257 -552.036854 0.128E-03 0.353451 0.729E-03 0.010895 0.234E-04 22945.9709 1261 -552.036852 0.127E-03 0.353434 0.728E-03 0.010895 0.234E-04 22969.4389 1264 -552.036860 0.127E-03 0.353483 0.728E-03 0.010896 0.234E-04 22972.7842 1270 -552.036862 0.127E-03 0.353493 0.726E-03 0.010896 0.233E-04 22990.9340 1274 -552.036857 0.127E-03 0.353454 0.725E-03 0.010896 0.232E-04 23031.8229 1277 -552.036853 0.126E-03 0.353438 0.723E-03 0.010895 0.232E-04 23040.8117 1280 -552.036855 0.126E-03 0.353448 0.723E-03 0.010896 0.232E-04 23060.1871 1284 -552.036861 0.126E-03 0.353478 0.723E-03 0.010897 0.232E-04 23086.3853 1296 -552.036845 0.126E-03 0.353378 0.718E-03 0.010894 0.230E-04 23120.2495 1297 -552.036851 0.126E-03 0.353417 0.718E-03 0.010895 0.230E-04 23127.3195 1300 -552.036847 0.125E-03 0.353393 0.717E-03 0.010894 0.230E-04 23146.4984 1303 -552.036837 0.125E-03 0.353337 0.716E-03 0.010893 0.230E-04 23155.7464 1304 -552.036842 0.125E-03 0.353368 0.716E-03 0.010894 0.230E-04 23175.0073 1313 -552.036843 0.125E-03 0.353364 0.714E-03 0.010894 0.229E-04 23210.7832 1317 -552.036842 0.125E-03 0.353359 0.714E-03 0.010894 0.229E-04 23214.8343 1319 -552.036842 0.125E-03 0.353351 0.713E-03 0.010894 0.228E-04 23234.4182 1327 -552.036829 0.124E-03 0.353284 0.709E-03 0.010891 0.227E-04 23262.8237 1334 -552.036839 0.124E-03 0.353348 0.707E-03 0.010893 0.227E-04 23264.9140 1335 -552.036844 0.124E-03 0.353368 0.707E-03 0.010894 0.226E-04 23294.7301 1337 -552.036843 0.123E-03 0.353365 0.706E-03 0.010894 0.226E-04 23302.1340 1341 -552.036846 0.123E-03 0.353380 0.705E-03 0.010894 0.226E-04 23321.4686 1345 -552.036856 0.124E-03 0.353434 0.708E-03 0.010896 0.227E-04 23322.5790 1349 -552.036850 0.124E-03 0.353393 0.706E-03 0.010895 0.227E-04 23349.3424 1357 -552.036857 0.123E-03 0.353421 0.704E-03 0.010897 0.226E-04 23385.6648 1360 -552.036867 0.123E-03 0.353473 0.703E-03 0.010899 0.226E-04 23389.1437 1365 -552.036873 0.123E-03 0.353505 0.702E-03 0.010900 0.226E-04 23407.5705 1370 -552.036885 0.122E-03 0.353583 0.698E-03 0.010902 0.224E-04 23437.1006 1375 -552.036884 0.122E-03 0.353580 0.696E-03 0.010902 0.223E-04 23467.0845 1376 -552.036878 0.122E-03 0.353549 0.696E-03 0.010900 0.223E-04 23509.6694 1393 -552.036878 0.121E-03 0.353553 0.690E-03 0.010900 0.221E-04 23514.2079 1394 -552.036874 0.121E-03 0.353526 0.690E-03 0.010900 0.221E-04 23515.2575 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.089947035772417E-002 ------- .. >>>>> [ RES MEM : 15.048912 GB ] [ VIRT MEM : 28.727207 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44336.981239 s ] [ CPU TIME: 5545235.973148 s ] <<<<< .. * Number of generators 20971497 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 15.048912 GB ] [ VIRT MEM : 28.727207 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44337.471358 s ] [ CPU TIME: 5545236.463087 s ] <<<<< .. * Number of selectors 20971497 * pt2_n_tasks_max 950 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9156624246535425 Summary at N_det = 20971520 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.97589663 # PT2 -0.06097683 0.00012054 # rPT2 -0.06031938 0.00011924 # # E+PT2 -552.03687346 0.00012054 # E+rPT2 -552.03621601 0.00011924 # ============ ============================= N_det = 20971520 N_states = 1 * State 1 < S^2 > = 6.095797938665316E-003 E = -551.975896629012 Variance = 0.353530170004920 +/- 6.889576608194836E-004 PT norm = 0.104400528531824 +/- 1.057797165186852E-004 PT2 = -6.097682677808133E-002 +/- 1.205404759844529E-004 rPT2 = -6.031937751090485E-002 +/- 1.192408142639521E-004 E+PT2 = -552.036873455790 +/- 1.205404759844529E-004 E+rPT2 = -552.036216006523 +/- 1.192408142639521E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650649077 Ven = -1710.63378190649 Vee = 404.013348971970 Vecp = 0.000000000000000E+000 T = 551.943885656433 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0689 -552.04965960 -0.0773 -552.04934665 -0.0855 -552.04927859 -0.0931 -552.04975367 -0.1014 -552.04928572 -0.1100 -552.04931772 -0.1217 -552.04892117 =========== =================== * Number of unique alpha determinants 1208703 * Number of unique beta determinants 1209041 .. >>>>> [ RES MEM : 23.275074 GB ] [ VIRT MEM : 39.403976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45052.413835 s ] [ CPU TIME: 5620131.733028 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) 65.09632001072168 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -551.9758966290 0.006096 0.208E-02 1 -551.9860438537 0.005563 0.248E-03 2 -551.9862489377 0.005599 0.116E-04 3 -551.9862778565 0.005607 0.128E-05 4 -551.9862814513 0.005610 0.282E-06 5 -551.9862822275 0.005601 0.481E-07 6 -551.9862823650 0.005595 0.105E-07 7 -551.9862823929 0.005594 0.222E-08 8 -551.9862823988 0.005594 0.398E-09 9 -551.9862823999 0.005594 0.779E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 65.164661 GB ] [ VIRT MEM : 95.778992 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50422.326934 s ] [ CPU TIME: 6184024.777256 s ] <<<<< .. .. >>>>> [ RES MEM : 22.977104 GB ] [ VIRT MEM : 39.060223 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50425.723883 s ] [ CPU TIME: 6184028.163595 s ] <<<<< .. * Energy of state 1 -551.9862823999416 * S^2 of state 1 0.5593719632620912E-02 * Saved determinants 41943040 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 22.965755 GB ] [ VIRT MEM : 39.057549 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50635.800830 s ] [ CPU TIME: 6186077.410466 s ] <<<<< .. * Number of generators 41943000 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 21.725349 GB ] [ VIRT MEM : 35.359188 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50649.332774 s ] [ CPU TIME: 6186590.728013 s ] <<<<< .. * Number of selectors 41943000 * pt2_n_tasks_max 950 * PT2 Energy denominator -551.9862823999416 .. >>>>> [ RES MEM : 28.070946 GB ] [ VIRT MEM : 42.117008 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50672.190891 s ] [ CPU TIME: 6188730.994847 s ] <<<<< .. * Number of generators 41943000 * Number of comb teeth 100 .. >>>>> [ RES MEM : 28.070946 GB ] [ VIRT MEM : 42.117008 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50673.112552 s ] [ CPU TIME: 6188731.916216 s ] <<<<< .. * Number of selectors 41943000 * pt2_n_tasks_max 950 * Number of tasks 43034683 * Number of fragmented tasks 18927 * Number of threads for PT2 128 * Memory (Gb) 52.50131284445524 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -552.035702 0.420E-02 0.294366 0.235E-01 0.008600 0.765E-03 2667.9475 4 -552.036068 0.285E-02 0.296449 0.159E-01 0.008662 0.518E-03 3298.5315 5 -552.037567 0.269E-02 0.303530 0.142E-01 0.008974 0.515E-03 3913.0289 6 -552.038507 0.238E-02 0.309499 0.131E-01 0.009127 0.445E-03 4516.9021 7 -552.037199 0.242E-02 0.302573 0.131E-01 0.008876 0.456E-03 5013.7016 8 -552.037468 0.210E-02 0.304361 0.114E-01 0.008918 0.394E-03 5599.1490 9 -552.037558 0.184E-02 0.304107 0.100E-01 0.008958 0.348E-03 6178.7312 10 -552.037139 0.170E-02 0.301936 0.922E-02 0.008875 0.322E-03 6326.2639 11 -552.037197 0.153E-02 0.302260 0.832E-02 0.008887 0.291E-03 6467.3847 12 -552.037567 0.145E-02 0.304465 0.791E-02 0.008951 0.273E-03 6881.9456 13 -552.037734 0.134E-02 0.306233 0.749E-02 0.008958 0.250E-03 7062.2562 14 -552.037781 0.124E-02 0.306761 0.694E-02 0.008961 0.231E-03 7515.3637 15 -552.037462 0.119E-02 0.304738 0.677E-02 0.008911 0.221E-03 7831.6067 16 -552.037196 0.115E-02 0.303310 0.649E-02 0.008860 0.213E-03 7876.5958 17 -552.037862 0.127E-02 0.307477 0.741E-02 0.008971 0.229E-03 8059.8116 18 -552.038384 0.131E-02 0.310433 0.760E-02 0.009065 0.236E-03 8414.9276 19 -552.038353 0.124E-02 0.310495 0.718E-02 0.009054 0.223E-03 8872.9892 20 -552.038200 0.118E-02 0.309344 0.691E-02 0.009034 0.213E-03 9379.2963 21 -552.038394 0.114E-02 0.310760 0.672E-02 0.009060 0.204E-03 9447.2942 22 -552.038661 0.112E-02 0.312291 0.659E-02 0.009109 0.200E-03 9631.5717 23 -552.038730 0.107E-02 0.312910 0.632E-02 0.009116 0.191E-03 9783.2638 24 -552.038879 0.104E-02 0.313912 0.614E-02 0.009139 0.185E-03 9982.2076 25 -552.038956 0.998E-03 0.314340 0.590E-02 0.009154 0.178E-03 10115.7439 26 -552.038947 0.958E-03 0.314025 0.567E-02 0.009159 0.171E-03 10200.9210 27 -552.038890 0.923E-03 0.313636 0.547E-02 0.009151 0.164E-03 10622.4801 28 -552.039077 0.909E-03 0.314855 0.541E-02 0.009179 0.161E-03 11048.5593 29 -552.038868 0.902E-03 0.313494 0.540E-02 0.009145 0.159E-03 11421.0230 30 -552.038883 0.871E-03 0.313861 0.522E-02 0.009139 0.154E-03 11780.5972 31 -552.038851 0.843E-03 0.313996 0.505E-02 0.009126 0.149E-03 11888.4468 32 -552.038710 0.828E-03 0.313186 0.495E-02 0.009100 0.147E-03 12256.5179 33 -552.038839 0.812E-03 0.313630 0.481E-02 0.009132 0.146E-03 12413.4959 34 -552.038704 0.799E-03 0.312867 0.473E-02 0.009108 0.144E-03 12819.2313 35 -552.038834 0.787E-03 0.313539 0.464E-02 0.009132 0.142E-03 12929.9007 36 -552.038910 0.769E-03 0.314089 0.455E-02 0.009143 0.138E-03 13134.6128 37 -552.038860 0.750E-03 0.313811 0.443E-02 0.009133 0.135E-03 13213.0154 38 -552.038787 0.733E-03 0.313476 0.433E-02 0.009118 0.132E-03 13296.9600 39 -552.038798 0.714E-03 0.313702 0.422E-02 0.009116 0.128E-03 13414.8090 40 -552.038605 0.722E-03 0.312749 0.422E-02 0.009078 0.131E-03 13549.8138 41 -552.038623 0.704E-03 0.312676 0.411E-02 0.009087 0.128E-03 13839.4468 42 -552.038660 0.688E-03 0.312820 0.402E-02 0.009095 0.125E-03 14111.5853 43 -552.038711 0.673E-03 0.313302 0.395E-02 0.009100 0.122E-03 14467.2726 44 -552.038859 0.674E-03 0.314058 0.393E-02 0.009129 0.123E-03 14526.3585 45 -552.038861 0.659E-03 0.313905 0.385E-02 0.009134 0.120E-03 14705.3760 46 -552.038916 0.647E-03 0.314302 0.378E-02 0.009142 0.118E-03 14784.1779 47 -552.038876 0.634E-03 0.314073 0.371E-02 0.009134 0.115E-03 15084.5356 48 -552.038845 0.621E-03 0.313842 0.364E-02 0.009129 0.113E-03 15232.8446 49 -552.038783 0.611E-03 0.313528 0.358E-02 0.009117 0.111E-03 15339.7465 50 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