Master : irene5064 Slaves : irene5065,irene5078,irene5068,irene5072,irene5067,irene5073,irene5079,irene5066,irene5070 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 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 pyridazine as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 12/05/2021 12:32:05 =============== 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 : pyridazine Task server running : tcp://10.131.6.203:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000294 s ] [ CPU TIME: 0.031840 s ] <<<<< .. * mo_num 104 MO map initialized: 14908530 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016285 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.125943 s ] [ CPU TIME: 0.267514 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.016544 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.130278 s ] [ CPU TIME: 0.821459 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016544 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.168626 s ] [ CPU TIME: 5.691991 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016544 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.316727 s ] [ CPU TIME: 24.500716 s ] <<<<< .. AO map initialized : 18638565 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.320813 s ] [ CPU TIME: 25.009276 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.321602 s ] [ CPU TIME: 25.109938 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.322348 s ] [ CPU TIME: 25.205082 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.016880 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.326746 s ] [ CPU TIME: 25.708173 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.016922 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.330539 s ] [ CPU TIME: 26.165632 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.016956 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.335197 s ] [ CPU TIME: 26.705800 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.016956 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.336452 s ] [ CPU TIME: 26.865868 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017124 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.340202 s ] [ CPU TIME: 27.334175 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.019600 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.412498 s ] [ CPU TIME: 32.079971 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019600 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.460210 s ] [ CPU TIME: 38.142060 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019848 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.512440 s ] [ CPU TIME: 44.776270 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019859 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.515804 s ] [ CPU TIME: 45.204296 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019875 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.519340 s ] [ CPU TIME: 45.654214 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.688729 -1.225325 C 6.000000 0.000000 -0.688729 -1.225325 C 6.000000 0.000000 1.319090 0.018592 C 6.000000 0.000000 -1.319090 0.018592 N 7.000000 0.000000 0.667971 1.180619 N 7.000000 0.000000 -0.667971 1.180619 H 1.000000 0.000000 2.396137 0.102130 H 1.000000 0.000000 -2.396137 0.102130 H 1.000000 0.000000 1.264794 -2.137705 H 1.000000 0.000000 -1.264794 -2.137705 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0790 Angstrom Sorting the map AO integrals provided: Size of AO map : 113.952541351318 MB Number of AO integrals : 9789809 cpu time : 353.781147000000 s wall time : 3.29989099502563 s ( x 107.209949520545 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.157166 GB ] [ VIRT MEM : 8.945255 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.618149 s ] [ CPU TIME: 378.335359 s ] <<<<< .. Read mo_coef Buffers : 39.22267 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 1.080647 GB ] [ VIRT MEM : 12.577534 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.751750 s ] [ CPU TIME: 392.865861 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 1.080647 GB ] [ VIRT MEM : 12.577534 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.765320 s ] [ CPU TIME: 394.593187 s ] <<<<< .. 18.18182 % in 3.80942702293396 s 259.785667419434 MB Molecular integrals provided: Size of MO map 259.775577545166 MB Number of MO integrals: 11310999 cpu time : 425.052387000000 s wall time : 4.54894089698792 s ( x 93.4398570184653 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 1.130142 GB ] [ VIRT MEM : 10.051468 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.169296 s ] [ CPU TIME: 803.798510 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 1.130142 GB ] [ VIRT MEM : 10.051468 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.294839 s ] [ CPU TIME: 819.743659 s ] <<<<< .. * mo_label Natural * Number of determinants 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 1.130196 GB ] [ VIRT MEM : 10.051468 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.309025 s ] [ CPU TIME: 821.543759 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 1.130196 GB ] [ VIRT MEM : 10.051468 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.309782 s ] [ CPU TIME: 821.643626 s ] <<<<< .. * Dimension of the psi arrays 100000 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 1.133163 GB ] [ VIRT MEM : 10.054455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.313207 s ] [ CPU TIME: 822.079049 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 1.133900 GB ] [ VIRT MEM : 10.054455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.329373 s ] [ CPU TIME: 824.134855 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.133900 GB ] [ VIRT MEM : 10.054455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.330012 s ] [ CPU TIME: 824.216428 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 2.132301 GB ] [ VIRT MEM : 12.181416 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.558443 s ] [ CPU TIME: 852.714306 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 2.132301 GB ] [ VIRT MEM : 12.181416 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.559158 s ] [ CPU TIME: 852.791245 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 2.132301 GB ] [ VIRT MEM : 12.181416 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.568103 s ] [ CPU TIME: 853.712493 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 2.139275 GB ] [ VIRT MEM : 12.241524 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.671577 s ] [ CPU TIME: 866.703086 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 2.139416 GB ] [ VIRT MEM : 12.241524 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.724500 s ] [ CPU TIME: 873.477637 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 2.139416 GB ] [ VIRT MEM : 12.241524 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.777544 s ] [ CPU TIME: 880.214984 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 2.141747 GB ] [ VIRT MEM : 12.241524 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.829186 s ] [ CPU TIME: 886.823543 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 2.141747 GB ] [ VIRT MEM : 12.241524 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.834831 s ] [ CPU TIME: 887.542337 s ] <<<<< .. .. >>>>> [ RES MEM : 2.141747 GB ] [ VIRT MEM : 12.241524 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.835093 s ] [ CPU TIME: 887.575878 s ] <<<<< .. * Nuclear repulsion energy 208.2702932734800 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 2.141747 GB ] [ VIRT MEM : 12.241524 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.838474 s ] [ CPU TIME: 888.005598 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 2.146870 GB ] [ VIRT MEM : 12.248421 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.926607 s ] [ CPU TIME: 899.200851 s ] <<<<< .. .. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.977219 s ] [ CPU TIME: 905.618119 s ] <<<<< .. .. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.978042 s ] [ CPU TIME: 905.722882 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.978728 s ] [ CPU TIME: 905.813115 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.979409 s ] [ CPU TIME: 905.897713 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.980148 s ] [ CPU TIME: 905.992181 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.980949 s ] [ CPU TIME: 906.092866 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.981720 s ] [ CPU TIME: 906.193401 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.982496 s ] [ CPU TIME: 906.291189 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.983232 s ] [ CPU TIME: 906.385173 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.983962 s ] [ CPU TIME: 906.476651 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 2.180805 GB ] [ VIRT MEM : 12.295475 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.991327 s ] [ CPU TIME: 907.367448 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.180805 GB ] [ VIRT MEM : 12.295475 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.998063 s ] [ CPU TIME: 908.224243 s ] <<<<< .. * Energy of state 1 -262.6674266126121 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.181030 GB ] [ VIRT MEM : 12.295662 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.206585 s ] [ CPU TIME: 985.603418 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 2.181030 GB ] [ VIRT MEM : 12.295662 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.211277 s ] [ CPU TIME: 986.200362 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 2.181030 GB ] [ VIRT MEM : 12.295662 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.212014 s ] [ CPU TIME: 986.294068 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 2.181030 GB ] [ VIRT MEM : 12.295662 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.212907 s ] [ CPU TIME: 986.406781 s ] <<<<< .. * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ RES MEM : 2.181274 GB ] [ VIRT MEM : 12.299572 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.214063 s ] [ CPU TIME: 986.555865 s ] <<<<< .. * Number of selectors 1 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 2.181454 GB ] [ VIRT MEM : 12.303577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.214983 s ] [ CPU TIME: 986.672619 s ] <<<<< .. * Number of core MOs 6 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.6674266126121 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of active MOs 98 Active MOs: 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 2.186390 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.290035 s ] [ CPU TIME: 994.135458 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 2.186512 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.438227 s ] [ CPU TIME: 1011.929754 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 2.186512 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.438779 s ] [ CPU TIME: 1011.930001 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 2.186512 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.439451 s ] [ CPU TIME: 1011.930241 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 2.186512 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.440100 s ] [ CPU TIME: 1011.930472 s ] <<<<< .. Starting slaves Overlap of perturbed states: 0.598507954193295 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio -0.3452694202373144E-02 Summary at N_det = 1 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.66742661 # PT2 -1.13673205 0.00000000 # rPT2 -0.71112067 0.00000000 # # E+PT2 -263.80415866 0.00000000 # E+rPT2 -263.37854728 0.00000000 # ============ ============================= N_det = 1 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -262.667426612612 Variance = 2.75867729642988 +/- 0.000000000000000E+000 PT norm = 0.773632958316342 +/- 0.000000000000000E+000 PT2 = -1.13673204742554 +/- 0.000000000000000E+000 rPT2 = -0.711120670024572 +/- 0.000000000000000E+000 E+PT2 = -263.804158660038 +/- 0.000000000000000E+000 E+rPT2 = -263.378547282637 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 2.186726 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.848236 s ] [ CPU TIME: 1012.344807 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 = 208.270293273480 Ven = -1030.24533446382 Vee = 296.726036017834 Vecp = 0.000000000000000E+000 T = 262.581578559896 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 2.191154 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.876301 s ] [ CPU TIME: 1015.881395 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 2.191158 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.880211 s ] [ CPU TIME: 1016.375321 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 2.191158 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.883961 s ] [ CPU TIME: 1016.842505 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 2.191158 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.904081 s ] [ CPU TIME: 1019.384218 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.192543 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.919924 s ] [ CPU TIME: 1021.394913 s ] <<<<< .. * Energy of state 1 -262.7046198181405 * S^2 of state 1 0.000000000000000 * Saved determinants 5 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.192547 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.983168 s ] [ CPU TIME: 1029.439009 s ] <<<<< .. * Number of generators 5 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 5 * Number of unique alpha determinants 5 .. >>>>> [ RES MEM : 2.192547 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.983585 s ] [ CPU TIME: 1029.496319 s ] <<<<< .. * Number of selectors 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.7046198181405 * Estimated memory/thread (Gb) 0.7450580596923828E-06 Overlap of perturbed states: 0.488222370114719 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4749550634478623E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.70461982 # PT2 -1.03703114 0.00000000 # rPT2 -0.69682540 0.00000000 # # E+PT2 -263.74165096 0.00000000 # E+rPT2 -263.40144521 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -262.704619818140 Variance = 2.67520767312172 +/- 0.000000000000000E+000 PT norm = 0.698729110682186 +/- 0.000000000000000E+000 PT2 = -1.03703114111637 +/- 0.000000000000000E+000 rPT2 = -0.696825395143354 +/- 0.000000000000000E+000 E+PT2 = -263.741650959257 +/- 0.000000000000000E+000 E+rPT2 = -263.401445213284 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 208.270293273480 Ven = -1030.35015898767 Vee = 296.714019572909 Vecp = 0.000000000000000E+000 T = 262.661226323139 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7111 -264.51760840 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.204048 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.576856 s ] [ CPU TIME: 1071.597377 s ] <<<<< .. * Energy of state 1 -262.7244954596621 * S^2 of state 1 0.1089797751556392E-01 * Saved determinants 10 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.204128 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.017715 s ] [ CPU TIME: 1103.584921 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 : 2.204128 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.018202 s ] [ CPU TIME: 1103.649203 s ] <<<<< .. * Number of selectors 10 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.7244954596621 * Estimated memory/thread (Gb) 0.1490116119384766E-05 Overlap of perturbed states: 0.431242666045927 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7333034179693836E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.72449546 # PT2 -0.98792098 0.00000000 # rPT2 -0.69025401 0.00000000 # # E+PT2 -263.71241644 0.00000000 # E+rPT2 -263.41474946 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 1.089797751556392E-002 E = -262.724495459662 Variance = 2.63954298610822 +/- 0.000000000000000E+000 PT norm = 0.656690692827245 +/- 0.000000000000000E+000 PT2 = -0.987920982529637 +/- 0.000000000000000E+000 rPT2 = -0.690254005114976 +/- 0.000000000000000E+000 E+PT2 = -263.712416442192 +/- 0.000000000000000E+000 E+rPT2 = -263.414749464777 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 208.270293273480 Ven = -1030.39794917256 Vee = 296.703970276076 Vecp = 0.000000000000000E+000 T = 262.699190163338 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6968 -264.81221832 -0.7111 -264.59660142 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.204613 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.779325 s ] [ CPU TIME: 1168.434585 s ] <<<<< .. * Energy of state 1 -262.7478421088908 * S^2 of state 1 0.2626640363846654E-01 * Saved determinants 20 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.204689 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.858858 s ] [ CPU TIME: 1178.536583 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 14 * Number of unique alpha determinants 14 .. >>>>> [ RES MEM : 2.204689 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.859329 s ] [ CPU TIME: 1178.597937 s ] <<<<< .. * Number of selectors 20 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.7478421088908 * Estimated memory/thread (Gb) 0.2980232238769531E-05 Overlap of perturbed states: 0.385686878435061 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1037856647340947 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.74784211 # PT2 -0.93295286 0.00000000 # rPT2 -0.67327827 0.00000000 # # E+PT2 -263.68079497 0.00000000 # E+rPT2 -263.42112038 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 2.626640363846654E-002 E = -262.747842108891 Variance = 2.58440201299791 +/- 0.000000000000000E+000 PT norm = 0.621036938060097 +/- 0.000000000000000E+000 PT2 = -0.932952864174348 +/- 0.000000000000000E+000 rPT2 = -0.673278269927755 +/- 0.000000000000000E+000 E+PT2 = -263.680794973065 +/- 0.000000000000000E+000 E+rPT2 = -263.421120378819 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 208.270293273480 Ven = -1030.44336057553 Vee = 296.684924873891 Vecp = 0.000000000000000E+000 T = 262.740300319267 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6903 -263.67379857 -0.6968 -263.92326558 -0.7111 -264.18938005 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.206474 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.411104 s ] [ CPU TIME: 1217.150288 s ] <<<<< .. * Energy of state 1 -262.7699707730176 * S^2 of state 1 0.1048705490480789E-01 * Saved determinants 40 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.206516 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.471818 s ] [ CPU TIME: 1224.847052 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 18 * Number of unique alpha determinants 18 .. >>>>> [ RES MEM : 2.206516 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.472462 s ] [ CPU TIME: 1224.930631 s ] <<<<< .. * Number of selectors 40 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.7699707730176 * Estimated memory/thread (Gb) 0.5960464477539062E-05 Overlap of perturbed states: 0.350310166813744 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1321566312597996 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.76997077 # PT2 -0.88758183 0.00000000 # rPT2 -0.65731700 0.00000000 # # E+PT2 -263.65755261 0.00000000 # E+rPT2 -263.42728778 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 1.048705490480789E-002 E = -262.769970773018 Variance = 2.53471946855263 +/- 0.000000000000000E+000 PT norm = 0.591870059061737 +/- 0.000000000000000E+000 PT2 = -0.887581833241359 +/- 0.000000000000000E+000 rPT2 = -0.657317003941205 +/- 0.000000000000000E+000 E+PT2 = -263.657552606259 +/- 0.000000000000000E+000 E+rPT2 = -263.427287776959 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 208.270293273480 Ven = -1030.46136536753 Vee = 296.658709745124 Vecp = 0.000000000000000E+000 T = 262.762391575912 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6733 -263.68127362 -0.6903 -263.67744352 -0.6968 -263.80935272 -0.7111 -263.99681116 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.207836 GB ] [ VIRT MEM : 12.470570 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.312549 s ] [ CPU TIME: 1302.203348 s ] <<<<< .. * Energy of state 1 -262.7874839186565 * S^2 of state 1 0.1659934671916552E-01 * Saved determinants 80 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.207840 GB ] [ VIRT MEM : 12.470570 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.369971 s ] [ CPU TIME: 1309.446950 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 34 * Number of unique alpha determinants 33 .. >>>>> [ RES MEM : 2.207840 GB ] [ VIRT MEM : 12.470570 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.370454 s ] [ CPU TIME: 1309.512802 s ] <<<<< .. * Number of selectors 80 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.7874839186565 * Estimated memory/thread (Gb) 0.1192092895507812E-04 Overlap of perturbed states: 0.329643221338278 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1546191657119450 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.78748392 # PT2 -0.85500802 0.00000000 # rPT2 -0.64303567 0.00000000 # # E+PT2 -263.64249194 0.00000000 # E+rPT2 -263.43051959 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 1.659934671916552E-002 E = -262.787483918657 Variance = 2.48870571320544 +/- 0.000000000000000E+000 PT norm = 0.574145644708970 +/- 0.000000000000000E+000 PT2 = -0.855008020739384 +/- 0.000000000000000E+000 rPT2 = -0.643035670786050 +/- 0.000000000000000E+000 E+PT2 = -263.642491939396 +/- 0.000000000000000E+000 E+rPT2 = -263.430519589443 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 208.270293273480 Ven = -1030.47475480952 Vee = 296.639628170668 Vecp = 0.000000000000000E+000 T = 262.777349446714 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6573 -263.57603617 -0.6733 -263.63174442 -0.6903 -263.65022429 -0.6968 -263.74278420 -0.7111 -263.88538841 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.210556 GB ] [ VIRT MEM : 12.648457 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.328118 s ] [ CPU TIME: 1411.150753 s ] <<<<< .. * Energy of state 1 -262.8108631499476 * S^2 of state 1 0.2338585980014342E-01 * Saved determinants 160 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.210556 GB ] [ VIRT MEM : 12.648457 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.392557 s ] [ CPU TIME: 1419.237186 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 62 * Number of unique alpha determinants 61 .. >>>>> [ RES MEM : 2.210556 GB ] [ VIRT MEM : 12.648457 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.393191 s ] [ CPU TIME: 1419.320283 s ] <<<<< .. * Number of selectors 160 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.8108631499476 * Estimated memory/thread (Gb) 0.2384185791015625E-04 Overlap of perturbed states: 0.302828225828789 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1841086261072945 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.81086315 # PT2 -0.81401566 0.00000000 # rPT2 -0.62480659 0.00000000 # # E+PT2 -263.62487881 0.00000000 # E+rPT2 -263.43566974 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 2.338585980014342E-002 E = -262.810863149948 Variance = 2.43212276762564 +/- 0.000000000000000E+000 PT norm = 0.550298306220171 +/- 0.000000000000000E+000 PT2 = -0.814015660108650 +/- 0.000000000000000E+000 rPT2 = -0.624806589211572 +/- 0.000000000000000E+000 E+PT2 = -263.624878810056 +/- 0.000000000000000E+000 E+rPT2 = -263.435669739159 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 208.270293273480 Ven = -1030.48495446782 Vee = 296.608383390516 Vecp = 0.000000000000000E+000 T = 262.795414653877 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6430 -263.61219248 -0.6573 -263.59732569 -0.6733 -263.61931932 -0.6903 -263.63513329 -0.6968 -263.70011185 -0.7111 -263.80732588 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.216480 GB ] [ VIRT MEM : 12.865833 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.555179 s ] [ CPU TIME: 1547.208208 s ] <<<<< .. * Energy of state 1 -262.8406302114039 * S^2 of state 1 0.2305084950759940E-01 * Saved determinants 320 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.216537 GB ] [ VIRT MEM : 12.865833 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.611754 s ] [ CPU TIME: 1554.224998 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 119 * Number of unique alpha determinants 118 .. >>>>> [ RES MEM : 2.216537 GB ] [ VIRT MEM : 12.865833 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.612382 s ] [ CPU TIME: 1554.306996 s ] <<<<< .. * Number of selectors 320 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.8406302114039 * Estimated memory/thread (Gb) 0.4768371582031250E-04 Overlap of perturbed states: 0.275223990602621 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2212380549608058 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.84063021 # PT2 -0.76649492 0.00000000 # rPT2 -0.60106689 0.00000000 # # E+PT2 -263.60712513 0.00000000 # E+rPT2 -263.44169710 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 2.305084950759940E-002 E = -262.840630211404 Variance = 2.35905755822680 +/- 0.000000000000000E+000 PT norm = 0.524617947274606 +/- 0.000000000000000E+000 PT2 = -0.766494921531534 +/- 0.000000000000000E+000 rPT2 = -0.601066892702762 +/- 0.000000000000000E+000 E+PT2 = -263.607125132935 +/- 0.000000000000000E+000 E+rPT2 = -263.441697104107 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 208.270293273480 Ven = -1030.48977276321 Vee = 296.562533004564 Vecp = 0.000000000000000E+000 T = 262.816316273760 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6248 -263.59430434 -0.6430 -263.60149584 -0.6573 -263.59745289 -0.6733 -263.60965029 -0.6903 -263.62198406 -0.6968 -263.66718455 -0.7111 -263.74605075 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.226643 GB ] [ VIRT MEM : 13.405354 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.707074 s ] [ CPU TIME: 1804.451144 s ] <<<<< .. * Energy of state 1 -262.8779851730947 * S^2 of state 1 0.3018590966246842E-01 * Saved determinants 640 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.226643 GB ] [ VIRT MEM : 13.405354 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.868069 s ] [ CPU TIME: 1824.618143 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 206 * Number of unique alpha determinants 206 .. >>>>> [ RES MEM : 2.226643 GB ] [ VIRT MEM : 13.405354 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.868831 s ] [ CPU TIME: 1824.721895 s ] <<<<< .. * Number of selectors 640 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.8779851730947 * Estimated memory/thread (Gb) 0.9536743164062500E-04 Overlap of perturbed states: 0.243968253731547 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2673440428552789 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.87798517 # PT2 -0.70947227 0.00000000 # rPT2 -0.57032988 0.00000000 # # E+PT2 -263.58745744 0.00000000 # E+rPT2 -263.44831505 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 3.018590966246842E-002 E = -262.877985173095 Variance = 2.26476566207245 +/- 0.000000000000000E+000 PT norm = 0.493931426142887 +/- 0.000000000000000E+000 PT2 = -0.709472266018537 +/- 0.000000000000000E+000 rPT2 = -0.570329880919649 +/- 0.000000000000000E+000 E+PT2 = -263.587457439113 +/- 0.000000000000000E+000 E+rPT2 = -263.448315054014 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 208.270293273480 Ven = -1030.47481817702 Vee = 296.497505195219 Vecp = 0.000000000000000E+000 T = 262.829034535228 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6011 -263.57111211 -0.6248 -263.58039046 -0.6430 -263.58781165 -0.6573 -263.58863242 -0.6733 -263.59742202 -0.6903 -263.60744189 -0.6968 -263.63892353 =========== =================== * Number of unique alpha determinants 344 * Number of unique beta determinants 344 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 2.231411 GB ] [ VIRT MEM : 13.405373 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.688907 s ] [ CPU TIME: 2174.078868 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 2.231415 GB ] [ VIRT MEM : 13.405373 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.689798 s ] [ CPU TIME: 2174.197155 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 2.231415 GB ] [ VIRT MEM : 13.405373 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.690616 s ] [ CPU TIME: 2174.301717 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 2.231415 GB ] [ VIRT MEM : 13.405373 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.691418 s ] [ CPU TIME: 2174.403880 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 2.231415 GB ] [ VIRT MEM : 13.405373 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.692627 s ] [ CPU TIME: 2174.557836 s ] <<<<< .. .. >>>>> [ RES MEM : 2.231415 GB ] [ VIRT MEM : 13.405373 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.693215 s ] [ CPU TIME: 2174.632151 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) 0.3742102533578873E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -262.8779851731 0.030186 0.221E-01 1 -262.9252385767 0.039461 0.223E-03 2 -262.9255921815 0.041065 0.452E-05 3 -262.9255997715 0.041105 0.973E-07 4 -262.9255999309 0.041109 0.172E-08 5 -262.9255999337 0.041109 0.380E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.231945 GB ] [ VIRT MEM : 13.406429 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.714162 s ] [ CPU TIME: 2177.307669 s ] <<<<< .. .. >>>>> [ RES MEM : 2.231945 GB ] [ VIRT MEM : 13.406429 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.714428 s ] [ CPU TIME: 2177.345362 s ] <<<<< .. * Energy of state 1 -262.9255999336839 * S^2 of state 1 0.4110908564012511E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.232052 GB ] [ VIRT MEM : 13.406429 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.384863 s ] [ CPU TIME: 2237.434713 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 63 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.232052 GB ] [ VIRT MEM : 13.406429 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.390615 s ] [ CPU TIME: 2238.168627 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.9255999336839 .. >>>>> [ RES MEM : 2.232075 GB ] [ VIRT MEM : 13.406429 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.392498 s ] [ CPU TIME: 2238.410565 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 63 .. >>>>> [ RES MEM : 2.232075 GB ] [ VIRT MEM : 13.406429 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.397455 s ] [ CPU TIME: 2239.042625 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) 0.3493679910898208E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.568222 0.394E-03 2.143470 0.268E-02 0.210226 0.245E-04 1.6087 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.210247654929477 ------- .. >>>>> [ RES MEM : 2.248528 GB ] [ VIRT MEM : 13.434647 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.568448 s ] [ CPU TIME: 2502.626990 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 63 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.248528 GB ] [ VIRT MEM : 13.434647 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.574033 s ] [ CPU TIME: 2503.348042 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3249508764621125 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.92559993 # PT2 -0.64293583 0.00033783 # rPT2 -0.53124319 0.00027914 # # E+PT2 -263.56853576 0.00033783 # E+rPT2 -263.45684313 0.00027914 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 4.110908564012511E-002 E = -262.925599933684 Variance = 2.14594123064714 +/- 1.926713390227335E-003 PT norm = 0.458527703557241 +/- 7.345492298894937E-005 PT2 = -0.642935827605913 +/- 3.378278648003747E-004 rPT2 = -0.531243192240168 +/- 2.791394500326963E-004 E+PT2 = -263.568535761290 +/- 3.378278648003747E-004 E+rPT2 = -263.456843125924 +/- 2.791394500326963E-004 ----- Energy components ================= State 1 --------- Vnn = 208.270293273480 Ven = -1030.46221986210 Vee = 296.416340943322 Vecp = 0.000000000000000E+000 T = 262.849985711610 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5703 -263.57275164 -0.6011 -263.57209478 -0.6248 -263.57624875 -0.6430 -263.58104744 -0.6573 -263.58262027 -0.6733 -263.58873608 -0.6903 -263.59624142 =========== =================== * Number of unique alpha determinants 585 * Number of unique beta determinants 585 .. >>>>> [ RES MEM : 2.248905 GB ] [ VIRT MEM : 13.434647 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.926469 s ] [ CPU TIME: 2535.451314 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) 0.6800003349781036E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -262.9255999337 0.041109 0.246E-01 1 -262.9827956625 0.045254 0.463E-03 2 -262.9833782348 0.044805 0.893E-05 3 -262.9833955320 0.044647 0.311E-06 4 -262.9833960971 0.044634 0.954E-08 5 -262.9833961141 0.044635 0.242E-09 6 -262.9833961146 0.044636 0.606E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.250431 GB ] [ VIRT MEM : 13.435871 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.948080 s ] [ CPU TIME: 2538.217375 s ] <<<<< .. .. >>>>> [ RES MEM : 2.250431 GB ] [ VIRT MEM : 13.435871 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.948332 s ] [ CPU TIME: 2538.251361 s ] <<<<< .. * Energy of state 1 -262.9833961145565 * S^2 of state 1 0.4463570363776435E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.250671 GB ] [ VIRT MEM : 13.435871 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.035034 s ] [ CPU TIME: 2548.449021 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 82 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.250671 GB ] [ VIRT MEM : 13.435871 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.038878 s ] [ CPU TIME: 2548.942373 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.9833961145565 .. >>>>> [ RES MEM : 2.250740 GB ] [ VIRT MEM : 13.435871 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.043658 s ] [ CPU TIME: 2549.554484 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 82 .. >>>>> [ RES MEM : 2.250740 GB ] [ VIRT MEM : 13.435871 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.046723 s ] [ CPU TIME: 2549.945858 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) 0.5949099808931350E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.551235 0.101E-02 2.002323 0.597E-02 0.174834 0.194E-03 2.6215 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.174771307621669 ------- .. >>>>> [ RES MEM : 2.299850 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.092479 s ] [ CPU TIME: 2930.228968 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 82 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.299850 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.095927 s ] [ CPU TIME: 2930.673590 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3936631235845413 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.98339611 # PT2 -0.56729836 0.00039225 # rPT2 -0.48290110 0.00033389 # # E+PT2 -263.55069447 0.00039225 # E+rPT2 -263.46629721 0.00033389 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 4.463570363776435E-002 E = -262.983396114557 Variance = 1.99876055780622 +/- 2.121240160027156E-003 PT norm = 0.418056584234322 +/- 1.100071336524920E-004 PT2 = -0.567298355896867 +/- 3.922479771500099E-004 rPT2 = -0.482901099317250 +/- 3.338930518690639E-004 E+PT2 = -263.550694470453 +/- 3.922479771500099E-004 E+rPT2 = -263.466297213874 +/- 3.338930518690639E-004 ----- Energy components ================= State 1 --------- Vnn = 208.270293273480 Ven = -1030.45469916266 Vee = 296.325164315588 Vecp = 0.000000000000000E+000 T = 262.875845459033 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5312 -263.56073643 -0.5703 -263.56557456 -0.6011 -263.56731499 -0.6248 -263.57053018 -0.6430 -263.57416518 -0.6573 -263.57596818 -0.6733 -263.58046893 =========== =================== * Number of unique alpha determinants 1032 * Number of unique beta determinants 1032 .. >>>>> [ RES MEM : 2.304405 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.492298 s ] [ CPU TIME: 2981.145252 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) 0.1273209229111671E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -262.9833961146 0.044636 0.259E-01 1 -263.0478384642 0.044810 0.843E-03 2 -263.0486296718 0.043593 0.176E-04 3 -263.0486599842 0.043331 0.500E-06 4 -263.0486608849 0.043308 0.164E-07 5 -263.0486609136 0.043307 0.499E-09 6 -263.0486609145 0.043308 0.105E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.310314 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.525303 s ] [ CPU TIME: 2985.369325 s ] <<<<< .. .. >>>>> [ RES MEM : 2.310314 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.525577 s ] [ CPU TIME: 2985.408262 s ] <<<<< .. * Energy of state 1 -263.0486609144924 * S^2 of state 1 0.4330777165787902E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.310623 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.716006 s ] [ CPU TIME: 3007.931470 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 99 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.310623 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.718748 s ] [ CPU TIME: 3008.283931 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 * PT2 Energy denominator -263.0486609144924 .. >>>>> [ RES MEM : 2.310955 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.721371 s ] [ CPU TIME: 3008.621209 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 99 .. >>>>> [ RES MEM : 2.310955 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.722661 s ] [ CPU TIME: 3008.785816 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) 0.1085987702012062 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.536355 0.292E-03 1.829013 0.750E-03 0.140307 0.163E-03 4.9791 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.140734053394959 ------- .. >>>>> [ RES MEM : 2.419872 GB ] [ VIRT MEM : 13.600243 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34.396501 s ] [ CPU TIME: 3731.407293 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 99 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.419872 GB ] [ VIRT MEM : 13.600243 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34.398320 s ] [ CPU TIME: 3731.643290 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4689182978830891 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.04866091 # PT2 -0.48937769 0.00031407 # rPT2 -0.42900244 0.00027532 # # E+PT2 -263.53803860 0.00031407 # E+rPT2 -263.47766335 0.00027532 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 4.330777165787902E-002 E = -263.048660914492 Variance = 1.83623392287686 +/- 1.817142398307247E-003 PT norm = 0.375145376347569 +/- 9.900237453179334E-005 PT2 = -0.489377690366226 +/- 3.140680565424613E-004 rPT2 = -0.429002438306966 +/- 2.753210142256715E-004 E+PT2 = -263.538038604859 +/- 3.140680565424613E-004 E+rPT2 = -263.477663352799 +/- 2.753210142256715E-004 ----- Energy components ================= State 1 --------- Vnn = 208.270293273480 Ven = -1030.44815300306 Vee = 296.227711182860 Vecp = 0.000000000000000E+000 T = 262.901487632224 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4829 -263.56813130 -0.5312 -263.56496145 -0.5703 -263.56613602 -0.6011 -263.56697337 -0.6248 -263.56890882 -0.6430 -263.57132638 -0.6573 -263.57274241 =========== =================== * Number of unique alpha determinants 1773 * Number of unique beta determinants 1773 .. >>>>> [ RES MEM : 2.421021 GB ] [ VIRT MEM : 13.600243 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35.058959 s ] [ CPU TIME: 3787.678731 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) 0.2379318326711655E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.0486609145 0.043308 0.254E-01 1 -263.1185896388 0.041304 0.902E-03 2 -263.1194821833 0.040041 0.248E-04 3 -263.1195236990 0.039921 0.753E-06 4 -263.1195251778 0.039907 0.284E-07 5 -263.1195252356 0.039908 0.108E-08 6 -263.1195252377 0.039908 0.327E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.428898 GB ] [ VIRT MEM : 13.610031 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35.114743 s ] [ CPU TIME: 3794.819411 s ] <<<<< .. .. >>>>> [ RES MEM : 2.426483 GB ] [ VIRT MEM : 13.605137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35.115404 s ] [ CPU TIME: 3794.907000 s ] <<<<< .. * Energy of state 1 -263.1195252376976 * S^2 of state 1 0.3990846473685940E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.426483 GB ] [ VIRT MEM : 13.605137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35.792665 s ] [ CPU TIME: 3858.367643 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.426483 GB ] [ VIRT MEM : 13.605137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35.797303 s ] [ CPU TIME: 3858.962954 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * PT2 Energy denominator -263.1195252376976 .. >>>>> [ RES MEM : 2.423290 GB ] [ VIRT MEM : 13.600243 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35.801437 s ] [ CPU TIME: 3859.493089 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.419552 GB ] [ VIRT MEM : 13.596333 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35.803110 s ] [ CPU TIME: 3859.707544 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * Number of tasks 10681 * Number of fragmented tasks 441 * Number of threads for PT2 128 * Memory (Gb) 0.2068796485662460 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.530411 0.107E-02 1.650485 0.659E-02 0.109898 0.260E-03 4.6784 14 -263.529987 0.431E-03 1.649972 0.216E-02 0.109727 0.107E-03 5.7629 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.109679974907400 ------- .. >>>>> [ RES MEM : 2.654949 GB ] [ VIRT MEM : 13.846836 GB ] <<<<< .. .. >>>>> [ WALL TIME: 42.087120 s ] [ CPU TIME: 4659.932272 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.654949 GB ] [ VIRT MEM : 13.846836 GB ] <<<<< .. .. >>>>> [ WALL TIME: 42.088350 s ] [ CPU TIME: 4660.092618 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5487477436093281 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.11952524 # PT2 -0.41031814 0.00040657 # rPT2 -0.36976259 0.00036638 # # E+PT2 -263.52984338 0.00040657 # E+rPT2 -263.48928782 0.00036638 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 3.990846473685940E-002 E = -263.119525237698 Variance = 1.64970741128465 +/- 1.942907555663939E-003 PT norm = 0.331179671639731 +/- 1.542695844815456E-004 PT2 = -0.410318138283614 +/- 4.065683493656520E-004 rPT2 = -0.369762587017805 +/- 3.663834245540739E-004 E+PT2 = -263.529843375981 +/- 4.065683493656520E-004 E+rPT2 = -263.489287824715 +/- 3.663834245540739E-004 ----- Energy components ================= State 1 --------- Vnn = 208.270293273480 Ven = -1030.43636060162 Vee = 296.119650114439 Vecp = 0.000000000000000E+000 T = 262.926891975998 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4290 -263.56184531 -0.4829 -263.56451514 -0.5312 -263.56403529 -0.5703 -263.56490942 -0.6011 -263.56562108 -0.6248 -263.56700365 -0.6430 -263.56874805 =========== =================== * Number of unique alpha determinants 3154 * Number of unique beta determinants 3154 .. >>>>> [ RES MEM : 2.656342 GB ] [ VIRT MEM : 13.842926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 42.470220 s ] [ CPU TIME: 4705.748787 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) 0.4538522288203239E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.1195252377 0.039908 0.237E-01 1 -263.1914822952 0.032754 0.411E-03 2 -263.1922129783 0.032337 0.152E-04 3 -263.1922385120 0.032337 0.595E-06 4 -263.1922396249 0.032320 0.178E-07 5 -263.1922396633 0.032319 0.537E-09 6 -263.1922396645 0.032319 0.159E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.671482 GB ] [ VIRT MEM : 13.869312 GB ] <<<<< .. .. >>>>> [ WALL TIME: 42.892188 s ] [ CPU TIME: 4759.475097 s ] <<<<< .. .. >>>>> [ RES MEM : 2.664158 GB ] [ VIRT MEM : 13.853672 GB ] <<<<< .. .. >>>>> [ WALL TIME: 42.893781 s ] [ CPU TIME: 4759.684031 s ] <<<<< .. * Energy of state 1 -263.1922396645127 * S^2 of state 1 0.3231872735905859E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.665207 GB ] [ VIRT MEM : 13.853672 GB ] <<<<< .. .. >>>>> [ WALL TIME: 43.773571 s ] [ CPU TIME: 4845.197891 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.665207 GB ] [ VIRT MEM : 13.853672 GB ] <<<<< .. .. >>>>> [ WALL TIME: 43.781720 s ] [ CPU TIME: 4846.072324 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * PT2 Energy denominator -263.1922396645127 .. >>>>> [ RES MEM : 2.657562 GB ] [ VIRT MEM : 13.843983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 43.789735 s ] [ CPU TIME: 4847.099680 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.653908 GB ] [ VIRT MEM : 13.840248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 43.791453 s ] [ CPU TIME: 4847.320370 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * Number of tasks 21654 * Number of fragmented tasks 587 * Number of threads for PT2 128 * Memory (Gb) 0.4033750280737877 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.529425 0.124E-02 1.462084 0.587E-02 0.083212 0.277E-03 6.7980 17 -263.529020 0.481E-03 1.461879 0.275E-02 0.083054 0.993E-04 7.9204 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 8.306924400949586E-002 ------- .. >>>>> [ RES MEM : 3.133305 GB ] [ VIRT MEM : 14.313839 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.604187 s ] [ CPU TIME: 5971.405437 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.133305 GB ] [ VIRT MEM : 14.313839 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.605534 s ] [ CPU TIME: 5971.581606 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6268271296590824 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.19223966 # PT2 -0.33681667 0.00045458 # rPT2 -0.31098351 0.00041971 # # E+PT2 -263.52905634 0.00045458 # E+rPT2 -263.50322317 0.00041971 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 3.231872735905859E-002 E = -263.192239664513 Variance = 1.46180339453864 +/- 2.591311545101454E-003 PT norm = 0.288217355496673 +/- 1.645810531710984E-004 PT2 = -0.336816674974413 +/- 4.545783427482432E-004 rPT2 = -0.310983509907018 +/- 4.197130933802583E-004 E+PT2 = -263.529056339487 +/- 4.545783427482432E-004 E+rPT2 = -263.503223174420 +/- 4.197130933802583E-004 ----- Energy components ================= State 1 --------- Vnn = 208.270293273480 Ven = -1030.50157685791 Vee = 296.054205405732 Vecp = 0.000000000000000E+000 T = 262.984838514182 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3698 -263.57695118 -0.4290 -263.57016248 -0.4829 -263.56889926 -0.5312 -263.56754715 -0.5703 -263.56744305 -0.6011 -263.56754694 -0.6248 -263.56825328 =========== =================== * Number of unique alpha determinants 5678 * Number of unique beta determinants 5678 .. >>>>> [ RES MEM : 3.135994 GB ] [ VIRT MEM : 14.313839 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.842060 s ] [ CPU TIME: 6001.691231 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) 0.8732005581259727E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.1922396645 0.032319 0.201E-01 1 -263.2594873006 0.023406 0.433E-03 2 -263.2603149141 0.022989 0.115E-04 3 -263.2603404081 0.022928 0.477E-06 4 -263.2603414479 0.022920 0.213E-07 5 -263.2603414932 0.022921 0.838E-09 6 -263.2603414951 0.022921 0.293E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.162880 GB ] [ VIRT MEM : 14.367561 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53.287640 s ] [ CPU TIME: 6058.618033 s ] <<<<< .. .. >>>>> [ RES MEM : 3.148319 GB ] [ VIRT MEM : 14.335327 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53.289997 s ] [ CPU TIME: 6058.923023 s ] <<<<< .. * Energy of state 1 -263.2603414950964 * S^2 of state 1 0.2292130363297886E-01 * Saved determinants 40960 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.128693 GB ] [ VIRT MEM : 14.314720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.009941 s ] [ CPU TIME: 6128.637259 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.128693 GB ] [ VIRT MEM : 14.314720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.019156 s ] [ CPU TIME: 6129.820664 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * PT2 Energy denominator -263.2603414950964 .. >>>>> [ RES MEM : 3.132061 GB ] [ VIRT MEM : 14.318455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.027021 s ] [ CPU TIME: 6130.825377 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.128326 GB ] [ VIRT MEM : 14.314720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.028866 s ] [ CPU TIME: 6131.065801 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * Number of tasks 54389 * Number of fragmented tasks 11158 * Number of threads for PT2 128 * Memory (Gb) 0.7963657870888710 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.531305 0.923E-03 1.270648 0.537E-02 0.061553 0.235E-03 7.2531 12 -263.528611 0.789E-03 1.255640 0.421E-02 0.061086 0.169E-03 8.4827 14 -263.529522 0.896E-03 1.261640 0.541E-02 0.061230 0.169E-03 9.5964 17 -263.529656 0.793E-03 1.262849 0.473E-02 0.061240 0.152E-03 10.8460 19 -263.529442 0.744E-03 1.261467 0.437E-02 0.061206 0.143E-03 11.9116 22 -263.529702 0.589E-03 1.263273 0.358E-02 0.061237 0.110E-03 13.3783 25 -263.529645 0.501E-03 1.262873 0.304E-02 0.061233 0.933E-04 14.6477 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 6.123776605034245E-002 ------- .. >>>>> [ RES MEM : 3.738686 GB ] [ VIRT MEM : 14.916943 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.424408 s ] [ CPU TIME: 8093.325345 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.738686 GB ] [ VIRT MEM : 14.916943 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.426693 s ] [ CPU TIME: 8093.623877 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6993859274817938 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.26034150 # PT2 -0.26934041 0.00048289 # rPT2 -0.25379836 0.00045503 # # E+PT2 -263.52968190 0.00048289 # E+rPT2 -263.51413986 0.00045503 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 2.292130363297886E-002 E = -263.260341495096 Variance = 1.26316830727119 +/- 2.939260589849739E-003 PT norm = 0.247462655870219 +/- 1.813148258693918E-004 PT2 = -0.269340409648479 +/- 4.828948966314845E-004 rPT2 = -0.253798364763154 +/- 4.550298831040443E-004 E+PT2 = -263.529681904745 +/- 4.828948966314845E-004 E+rPT2 = -263.514139859860 +/- 4.550298831040443E-004 ----- Energy components ================= State 1 --------- Vnn = 208.270293273480 Ven = -1030.49694982839 Vee = 295.955541931144 Vecp = 0.000000000000000E+000 T = 263.010773128669 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3110 -263.56259015 -0.3698 -263.56900995 -0.4290 -263.56804823 -0.4829 -263.56783405 -0.5312 -263.56718907 -0.5703 -263.56717435 -0.6011 -263.56727602 =========== =================== * Number of unique alpha determinants 10566 * Number of unique beta determinants 10566 .. >>>>> [ RES MEM : 3.743465 GB ] [ VIRT MEM : 14.915726 GB ] <<<<< .. .. >>>>> [ WALL TIME: 70.126375 s ] [ CPU TIME: 8168.310480 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) 0.1703498922288418 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.2603414951 0.022921 0.155E-01 1 -263.3174262641 0.014018 0.314E-03 2 -263.3181999650 0.013736 0.150E-04 3 -263.3182298922 0.013735 0.864E-06 4 -263.3182317471 0.013728 0.358E-07 5 -263.3182318352 0.013728 0.152E-08 6 -263.3182318390 0.013728 0.616E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.810398 GB ] [ VIRT MEM : 15.023159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 71.526290 s ] [ CPU TIME: 8323.199880 s ] <<<<< .. .. >>>>> [ RES MEM : 3.781109 GB ] [ VIRT MEM : 14.958698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 71.530384 s ] [ CPU TIME: 8323.726724 s ] <<<<< .. * Energy of state 1 -263.3182318389954 * S^2 of state 1 0.1372820442010291E-01 * Saved determinants 81920 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.741100 GB ] [ VIRT MEM : 14.915726 GB ] <<<<< .. .. >>>>> [ WALL TIME: 72.382529 s ] [ CPU TIME: 8403.720488 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.741100 GB ] [ VIRT MEM : 14.915726 GB ] <<<<< .. .. >>>>> [ WALL TIME: 72.401174 s ] [ CPU TIME: 8406.108480 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * PT2 Energy denominator -263.3182318389954 .. >>>>> [ RES MEM : 3.752682 GB ] [ VIRT MEM : 14.925514 GB ] <<<<< .. .. >>>>> [ WALL TIME: 72.419869 s ] [ CPU TIME: 8408.500676 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.752682 GB ] [ VIRT MEM : 14.925514 GB ] <<<<< .. .. >>>>> [ WALL TIME: 72.421444 s ] [ CPU TIME: 8408.705983 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * Number of tasks 120458 * Number of fragmented tasks 16554 * Number of threads for PT2 128 * Memory (Gb) 1.582347305119038 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.532960 0.999E-03 1.085398 0.119E-01 0.045139 0.275E-04 9.1702 6 -263.535240 0.121E-02 1.097671 0.766E-02 0.045581 0.241E-03 10.5966 7 -263.535487 0.105E-02 1.100644 0.717E-02 0.045597 0.200E-03 11.7974 8 -263.535073 0.100E-02 1.099331 0.631E-02 0.045485 0.207E-03 13.1508 9 -263.534540 0.105E-02 1.095787 0.671E-02 0.045412 0.190E-03 14.7109 11 -263.534389 0.886E-03 1.095813 0.567E-02 0.045378 0.157E-03 16.2347 12 -263.534479 0.812E-03 1.096127 0.517E-02 0.045397 0.144E-03 17.3946 13 -263.534435 0.747E-03 1.095551 0.478E-02 0.045402 0.133E-03 18.6141 14 -263.534435 0.635E-03 1.094640 0.424E-02 0.045438 0.117E-03 19.7731 15 -263.534308 0.604E-03 1.094084 0.399E-02 0.045410 0.112E-03 20.8673 18 -263.534107 0.537E-03 1.092274 0.379E-02 0.045394 0.989E-04 22.9866 19 -263.534072 0.530E-03 1.092022 0.365E-02 0.045387 0.987E-04 24.2900 20 -263.533811 0.568E-03 1.090049 0.400E-02 0.045353 0.998E-04 25.5355 22 -263.533971 0.527E-03 1.091870 0.385E-02 0.045351 0.904E-04 27.0924 24 -263.534108 0.494E-03 1.092725 0.362E-02 0.045377 0.847E-04 28.5808 26 -263.534077 0.443E-03 1.092757 0.334E-02 0.045363 0.753E-04 30.0261 27 -263.534140 0.431E-03 1.092906 0.322E-02 0.045382 0.750E-04 31.4345 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 4.538241773580672E-002 ------- .. >>>>> [ RES MEM : 4.870441 GB ] [ VIRT MEM : 16.046558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 104.945943 s ] [ CPU TIME: 12554.241165 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.870441 GB ] [ VIRT MEM : 16.046558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 104.948120 s ] [ CPU TIME: 12554.523783 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7584082218747564 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.31823184 # PT2 -0.21590835 0.00043126 # rPT2 -0.20653528 0.00041254 # # E+PT2 -263.53414019 0.00043126 # E+rPT2 -263.52476712 0.00041254 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 1.372820442010291E-002 E = -263.318231838995 Variance = 1.09290641180084 +/- 3.217673199274144E-003 PT norm = 0.213031494703968 +/- 1.760442264907277E-004 PT2 = -0.215908353673648 +/- 4.312635088190130E-004 rPT2 = -0.206535283175399 +/- 4.125413834231940E-004 E+PT2 = -263.534140192669 +/- 4.312635088190130E-004 E+rPT2 = -263.524767122171 +/- 4.125413834231940E-004 ----- Energy components ================= State 1 --------- Vnn = 208.270293273480 Ven = -1030.50419645566 Vee = 295.874089547806 Vecp = 0.000000000000000E+000 T = 263.041581795381 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2538 -263.57120727 -0.3110 -263.56693858 -0.3698 -263.56908187 -0.4290 -263.56845953 -0.4829 -263.56823195 -0.5312 -263.56772323 -0.5703 -263.56764533 =========== =================== * Number of unique alpha determinants 20797 * Number of unique beta determinants 20798 .. >>>>> [ RES MEM : 4.869869 GB ] [ VIRT MEM : 16.041645 GB ] <<<<< .. .. >>>>> [ WALL TIME: 106.612622 s ] [ CPU TIME: 12658.902664 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) 0.3388030789792538 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.3182318390 0.013728 0.103E-01 1 -263.3586646819 0.007151 0.269E-03 2 -263.3593706925 0.006985 0.131E-04 3 -263.3594009197 0.006982 0.985E-06 4 -263.3594030648 0.006977 0.490E-07 5 -263.3594031940 0.006977 0.292E-08 6 -263.3594032017 0.006978 0.164E-09 7 -263.3594032022 0.006978 0.901E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.008274 GB ] [ VIRT MEM : 16.256500 GB ] <<<<< .. .. >>>>> [ WALL TIME: 108.852207 s ] [ CPU TIME: 12945.636428 s ] <<<<< .. .. >>>>> [ RES MEM : 4.864372 GB ] [ VIRT MEM : 16.041645 GB ] <<<<< .. .. >>>>> [ WALL TIME: 108.866974 s ] [ CPU TIME: 12947.540834 s ] <<<<< .. * Energy of state 1 -263.3594032021723 * S^2 of state 1 0.6977717272500144E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.862705 GB ] [ VIRT MEM : 16.041645 GB ] <<<<< .. .. >>>>> [ WALL TIME: 111.054304 s ] [ CPU TIME: 13037.562924 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.862705 GB ] [ VIRT MEM : 16.041645 GB ] <<<<< .. .. >>>>> [ WALL TIME: 111.096232 s ] [ CPU TIME: 13042.927475 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * PT2 Energy denominator -263.3594032021723 .. >>>>> [ RES MEM : 4.877392 GB ] [ VIRT MEM : 16.056240 GB ] <<<<< .. .. >>>>> [ WALL TIME: 111.131161 s ] [ CPU TIME: 13047.398975 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.877644 GB ] [ VIRT MEM : 16.056240 GB ] <<<<< .. .. >>>>> [ WALL TIME: 111.133771 s ] [ CPU TIME: 13047.732967 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * Number of tasks 242600 * Number of fragmented tasks 21855 * Number of threads for PT2 128 * Memory (Gb) 3.154310341179371 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.535900 0.114E-02 0.946236 0.540E-02 0.034841 0.243E-03 8.3007 32 -263.537566 0.593E-03 0.956069 0.384E-02 0.035167 0.107E-03 9.5004 40 -263.537879 0.582E-03 0.957968 0.372E-02 0.035220 0.108E-03 10.9197 50 -263.537832 0.469E-03 0.957308 0.307E-02 0.035230 0.832E-04 12.2637 60 -263.538117 0.397E-03 0.959467 0.265E-02 0.035267 0.715E-04 13.5281 70 -263.538110 0.363E-03 0.959143 0.239E-02 0.035274 0.650E-04 14.6675 82 -263.538152 0.341E-03 0.960070 0.226E-02 0.035266 0.605E-04 15.8616 92 -263.538055 0.297E-03 0.959349 0.198E-02 0.035254 0.527E-04 16.8944 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 3.525922243808501E-002 ------- .. >>>>> [ RES MEM : 6.331936 GB ] [ VIRT MEM : 17.704338 GB ] <<<<< .. .. >>>>> [ WALL TIME: 129.288206 s ] [ CPU TIME: 15295.590384 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 6.331936 GB ] [ VIRT MEM : 17.704338 GB ] <<<<< .. .. >>>>> [ WALL TIME: 129.291844 s ] [ CPU TIME: 15296.055340 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7998111513053998 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.35940320 # PT2 -0.17867120 0.00029215 # rPT2 -0.17258595 0.00028220 # # E+PT2 -263.53807440 0.00029215 # E+rPT2 -263.53198915 0.00028220 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 6.977717272500144E-003 E = -263.359403202172 Variance = 0.959393139572846 +/- 1.945449184895082E-003 PT norm = 0.187774392391734 +/- 1.381340957583654E-004 PT2 = -0.178671197085009 +/- 2.921521834540786E-004 rPT2 = -0.172585950660966 +/- 2.822019617135564E-004 E+PT2 = -263.538074399257 +/- 2.921521834540786E-004 E+rPT2 = -263.531989152833 +/- 2.822019617135564E-004 ----- Energy components ================= State 1 --------- Vnn = 208.270293273480 Ven = -1030.49670913891 Vee = 295.806076523674 Vecp = 0.000000000000000E+000 T = 263.060936139586 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2065 -263.56870331 -0.2538 -263.57006825 -0.3110 -263.56784764 -0.3698 -263.56902402 -0.4290 -263.56859749 -0.4829 -263.56840710 -0.5312 -263.56800375 =========== =================== * Number of unique alpha determinants 40630 * Number of unique beta determinants 40628 .. >>>>> [ RES MEM : 5.509747 GB ] [ VIRT MEM : 16.828049 GB ] <<<<< .. .. >>>>> [ WALL TIME: 130.323586 s ] [ CPU TIME: 15427.748697 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) 0.6723921261727810 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.3594032022 0.006978 0.593E-02 1 -263.3834261664 0.004098 0.247E-03 2 -263.3840002646 0.004085 0.220E-04 3 -263.3840517020 0.004157 0.200E-05 4 -263.3840565347 0.004172 0.159E-06 5 -263.3840569348 0.004176 0.132E-07 6 -263.3840569683 0.004178 0.960E-09 7 -263.3840569708 0.004179 0.779E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.001549 GB ] [ VIRT MEM : 16.290607 GB ] <<<<< .. .. >>>>> [ WALL TIME: 134.034668 s ] [ CPU TIME: 15901.600353 s ] <<<<< .. .. >>>>> [ RES MEM : 4.713436 GB ] [ VIRT MEM : 15.860909 GB ] <<<<< .. .. >>>>> [ WALL TIME: 134.062443 s ] [ CPU TIME: 15905.180705 s ] <<<<< .. * Energy of state 1 -263.3840569707851 * S^2 of state 1 0.4178717472881692E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.710762 GB ] [ VIRT MEM : 15.860909 GB ] <<<<< .. .. >>>>> [ WALL TIME: 138.099397 s ] [ CPU TIME: 16014.558602 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.712227 GB ] [ VIRT MEM : 15.860909 GB ] <<<<< .. .. >>>>> [ WALL TIME: 138.173980 s ] [ CPU TIME: 16024.104147 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * PT2 Energy denominator -263.3840569707851 .. >>>>> [ RES MEM : 4.751366 GB ] [ VIRT MEM : 15.903885 GB ] <<<<< .. .. >>>>> [ WALL TIME: 138.246550 s ] [ CPU TIME: 16033.394743 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.751553 GB ] [ VIRT MEM : 15.903885 GB ] <<<<< .. .. >>>>> [ WALL TIME: 138.251673 s ] [ CPU TIME: 16034.050785 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * Number of tasks 459472 * Number of fragmented tasks 25584 * Number of threads for PT2 128 * Memory (Gb) 6.298236413300037 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.546178 0.356E-02 0.906871 0.214E-01 0.030532 0.657E-03 9.3520 13 -263.540331 0.121E-02 0.874707 0.698E-02 0.029436 0.233E-03 10.4674 15 -263.540435 0.109E-02 0.875443 0.616E-02 0.029443 0.210E-03 12.1628 19 -263.540813 0.896E-03 0.880102 0.534E-02 0.029435 0.172E-03 13.7979 22 -263.541016 0.797E-03 0.880258 0.477E-02 0.029507 0.154E-03 14.8699 25 -263.540923 0.683E-03 0.879626 0.407E-02 0.029499 0.137E-03 15.9096 27 -263.541100 0.675E-03 0.880375 0.396E-02 0.029540 0.136E-03 17.2822 29 -263.541130 0.648E-03 0.880857 0.381E-02 0.029536 0.130E-03 18.3795 33 -263.540962 0.599E-03 0.880331 0.356E-02 0.029496 0.118E-03 19.6476 34 -263.540944 0.581E-03 0.880198 0.345E-02 0.029493 0.114E-03 20.9062 39 -263.540874 0.510E-03 0.879650 0.315E-02 0.029483 0.964E-04 21.9647 42 -263.541015 0.448E-03 0.880084 0.281E-02 0.029521 0.869E-04 23.4923 45 -263.541047 0.410E-03 0.879803 0.261E-02 0.029542 0.791E-04 24.8490 48 -263.541078 0.400E-03 0.880165 0.251E-02 0.029542 0.773E-04 26.0396 54 -263.541199 0.366E-03 0.881182 0.229E-02 0.029556 0.708E-04 27.3394 58 -263.541286 0.375E-03 0.881022 0.238E-02 0.029596 0.686E-04 28.9764 69 -263.540908 0.366E-03 0.878228 0.240E-02 0.029544 0.638E-04 30.0844 73 -263.540947 0.352E-03 0.878504 0.232E-02 0.029549 0.613E-04 31.3403 78 -263.540968 0.336E-03 0.878613 0.219E-02 0.029555 0.589E-04 32.3924 83 -263.540968 0.318E-03 0.878635 0.210E-02 0.029554 0.557E-04 33.8405 87 -263.541012 0.302E-03 0.879198 0.204E-02 0.029551 0.508E-04 34.9751 88 -263.541004 0.298E-03 0.879072 0.202E-02 0.029552 0.503E-04 36.0305 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.955642418482853E-002 ------- .. >>>>> [ RES MEM : 5.066502 GB ] [ VIRT MEM : 16.224701 GB ] <<<<< .. .. >>>>> [ WALL TIME: 177.173448 s ] [ CPU TIME: 20835.578825 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.066502 GB ] [ VIRT MEM : 16.224701 GB ] <<<<< .. .. >>>>> [ WALL TIME: 177.180457 s ] [ CPU TIME: 20836.475470 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8240673331413522 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.38405697 # PT2 -0.15697980 0.00028396 # rPT2 -0.15247323 0.00027580 # # E+PT2 -263.54103677 0.00028396 # E+rPT2 -263.53653021 0.00027580 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 4.178717472881692E-003 E = -263.384056970785 Variance = 0.879339757468350 +/- 1.922942296497273E-003 PT norm = 0.171919819057689 +/- 1.392047680549766E-004 PT2 = -0.156979798466205 +/- 2.839566001630348E-004 rPT2 = -0.152473234859855 +/- 2.758047966024426E-004 E+PT2 = -263.541036769251 +/- 2.839566001630348E-004 E+rPT2 = -263.536530205645 +/- 2.758047966024426E-004 ----- Energy components ================= State 1 --------- Vnn = 208.270293273480 Ven = -1030.49983930845 Vee = 295.761486884872 Vecp = 0.000000000000000E+000 T = 263.084002179314 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1726 -263.57095564 -0.2065 -263.56956092 -0.2538 -263.57010598 -0.3110 -263.56844731 -0.3698 -263.56918766 -0.4290 -263.56882158 -0.4829 -263.56863587 =========== =================== * Number of unique alpha determinants 72808 * Number of unique beta determinants 72802 .. >>>>> [ RES MEM : 5.116474 GB ] [ VIRT MEM : 16.289093 GB ] <<<<< .. .. >>>>> [ WALL TIME: 180.313127 s ] [ CPU TIME: 21120.617558 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) 1.300276700407267 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.3840569708 0.004179 0.364E-02 1 -263.3990438703 0.003838 0.296E-03 2 -263.3995386180 0.003959 0.325E-04 3 -263.3996313316 0.004100 0.477E-05 4 -263.3996438358 0.004147 0.645E-06 5 -263.3996453749 0.004162 0.736E-07 6 -263.3996455630 0.004170 0.750E-08 7 -263.3996455839 0.004173 0.858E-09 8 -263.3996455862 0.004173 0.891E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.668495 GB ] [ VIRT MEM : 17.078835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 191.286005 s ] [ CPU TIME: 22395.308973 s ] <<<<< .. .. >>>>> [ RES MEM : 5.063038 GB ] [ VIRT MEM : 16.219448 GB ] <<<<< .. .. >>>>> [ WALL TIME: 191.334732 s ] [ CPU TIME: 22401.547605 s ] <<<<< .. * Energy of state 1 -263.3996455861870 * S^2 of state 1 0.4173225889821882E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 5.051559 GB ] [ VIRT MEM : 16.207203 GB ] <<<<< .. .. >>>>> [ WALL TIME: 196.099660 s ] [ CPU TIME: 22561.408718 s ] <<<<< .. * Number of generators 655358 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.904636 GB ] [ VIRT MEM : 16.029266 GB ] <<<<< .. .. >>>>> [ WALL TIME: 196.326310 s ] [ CPU TIME: 22585.177775 s ] <<<<< .. * Number of selectors 655358 * pt2_n_tasks_max 66 * PT2 Energy denominator -263.3996455861870 .. >>>>> [ RES MEM : 4.990005 GB ] [ VIRT MEM : 16.124191 GB ] <<<<< .. .. >>>>> [ WALL TIME: 196.570235 s ] [ CPU TIME: 22616.399039 s ] <<<<< .. * Number of generators 655358 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.990005 GB ] [ VIRT MEM : 16.124191 GB ] <<<<< .. .. >>>>> [ WALL TIME: 196.578736 s ] [ CPU TIME: 22617.486113 s ] <<<<< .. * Number of selectors 655358 * pt2_n_tasks_max 66 * Number of tasks 914483 * Number of fragmented tasks 28177 * Number of threads for PT2 128 * Memory (Gb) 12.58615480609238 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.545893 0.250E-02 0.842754 0.184E-01 0.026632 0.384E-03 10.9689 4 -263.545109 0.186E-02 0.840536 0.124E-01 0.026398 0.356E-03 13.7555 5 -263.544863 0.143E-02 0.838106 0.973E-02 0.026408 0.269E-03 15.8765 6 -263.544760 0.116E-02 0.839389 0.795E-02 0.026337 0.229E-03 18.7274 7 -263.545652 0.136E-02 0.845153 0.907E-02 0.026473 0.241E-03 21.4931 8 -263.545391 0.120E-02 0.842526 0.827E-02 0.026454 0.208E-03 23.3141 9 -263.545113 0.109E-02 0.841449 0.734E-02 0.026375 0.200E-03 27.4746 12 -263.544657 0.855E-03 0.839747 0.591E-02 0.026269 0.154E-03 31.4233 13 -263.544230 0.898E-03 0.835848 0.673E-02 0.026233 0.146E-03 32.5481 14 -263.544468 0.865E-03 0.836442 0.625E-02 0.026301 0.152E-03 34.7735 15 -263.544648 0.823E-03 0.837403 0.576E-02 0.026332 0.147E-03 37.6764 18 -263.544060 0.766E-03 0.833857 0.534E-02 0.026225 0.136E-03 39.2918 19 -263.543798 0.765E-03 0.832030 0.534E-02 0.026188 0.130E-03 41.8411 20 -263.543700 0.732E-03 0.831647 0.508E-02 0.026166 0.126E-03 46.3856 23 -263.543061 0.766E-03 0.827833 0.504E-02 0.026060 0.134E-03 48.1979 25 -263.542952 0.746E-03 0.826307 0.506E-02 0.026067 0.126E-03 51.9002 27 -263.543026 0.694E-03 0.827320 0.479E-02 0.026064 0.116E-03 55.4243 28 -263.543089 0.672E-03 0.827786 0.464E-02 0.026076 0.113E-03 57.0115 29 -263.543258 0.670E-03 0.828998 0.464E-02 0.026101 0.112E-03 58.5299 30 -263.543323 0.651E-03 0.829415 0.450E-02 0.026109 0.108E-03 60.4812 32 -263.543429 0.645E-03 0.829858 0.430E-02 0.026133 0.113E-03 62.9298 33 -263.543546 0.636E-03 0.830739 0.426E-02 0.026150 0.111E-03 64.3975 34 -263.543495 0.619E-03 0.830280 0.416E-02 0.026146 0.108E-03 65.9365 35 -263.543589 0.608E-03 0.830689 0.406E-02 0.026168 0.107E-03 67.9264 36 -263.543504 0.595E-03 0.830083 0.389E-02 0.026157 0.106E-03 69.1059 37 -263.543433 0.583E-03 0.829514 0.383E-02 0.026148 0.103E-03 71.2322 40 -263.543381 0.552E-03 0.828328 0.368E-02 0.026163 0.992E-04 72.8195 41 -263.543301 0.544E-03 0.827779 0.363E-02 0.026153 0.972E-04 73.9035 42 -263.543282 0.531E-03 0.827570 0.355E-02 0.026150 0.949E-04 75.9760 43 -263.543165 0.532E-03 0.826598 0.360E-02 0.026135 0.938E-04 77.8024 44 -263.543214 0.522E-03 0.826481 0.352E-02 0.026157 0.941E-04 79.6154 45 -263.543356 0.515E-03 0.826986 0.345E-02 0.026193 0.938E-04 80.9402 47 -263.543319 0.493E-03 0.826702 0.331E-02 0.026189 0.900E-04 83.2208 48 -263.543340 0.483E-03 0.827012 0.325E-02 0.026186 0.882E-04 85.6029 51 -263.543522 0.465E-03 0.827993 0.310E-02 0.026222 0.838E-04 88.7963 52 -263.543362 0.483E-03 0.826922 0.323E-02 0.026197 0.858E-04 89.8765 55 -263.543341 0.473E-03 0.826551 0.318E-02 0.026201 0.829E-04 92.3129 59 -263.543556 0.475E-03 0.827704 0.315E-02 0.026242 0.836E-04 93.8411 60 -263.543534 0.467E-03 0.827745 0.309E-02 0.026234 0.826E-04 95.2636 62 -263.543513 0.452E-03 0.827611 0.300E-02 0.026231 0.802E-04 97.3914 63 -263.543562 0.448E-03 0.827947 0.297E-02 0.026238 0.792E-04 98.4531 67 -263.543498 0.435E-03 0.827198 0.288E-02 0.026237 0.765E-04 100.9066 71 -263.543545 0.417E-03 0.827716 0.275E-02 0.026239 0.736E-04 104.4736 74 -263.543558 0.396E-03 0.828137 0.263E-02 0.026229 0.690E-04 106.6616 75 -263.543576 0.391E-03 0.828232 0.260E-02 0.026232 0.681E-04 109.8503 79 -263.543793 0.401E-03 0.829509 0.263E-02 0.026273 0.701E-04 111.2577 80 -263.543765 0.397E-03 0.829301 0.261E-02 0.026269 0.693E-04 113.0236 81 -263.543762 0.392E-03 0.829395 0.258E-02 0.026265 0.685E-04 114.2614 84 -263.543832 0.381E-03 0.829974 0.251E-02 0.026276 0.665E-04 118.9494 86 -263.543977 0.371E-03 0.831074 0.247E-02 0.026293 0.639E-04 121.5530 91 -263.543963 0.359E-03 0.831165 0.237E-02 0.026285 0.623E-04 122.8234 92 -263.544034 0.362E-03 0.831584 0.239E-02 0.026298 0.630E-04 125.7784 100 -263.543926 0.344E-03 0.831037 0.226E-02 0.026278 0.595E-04 129.3128 103 -263.543815 0.342E-03 0.830423 0.223E-02 0.026256 0.593E-04 132.3400 109 -263.543892 0.323E-03 0.830753 0.208E-02 0.026273 0.567E-04 133.4620 111 -263.543875 0.317E-03 0.830693 0.205E-02 0.026270 0.557E-04 137.7865 117 -263.543911 0.308E-03 0.830970 0.200E-02 0.026273 0.539E-04 139.7425 121 -263.543913 0.299E-03 0.830926 0.193E-02 0.026276 0.523E-04 141.2088 122 -263.543854 0.302E-03 0.830527 0.196E-02 0.026267 0.527E-04 143.0012 124 -263.543864 0.294E-03 0.830474 0.191E-02 0.026273 0.513E-04 145.3261 126 -263.543881 0.290E-03 0.830630 0.190E-02 0.026275 0.505E-04 147.6542 128 -263.543942 0.289E-03 0.830902 0.188E-02 0.026287 0.505E-04 149.9896 131 -263.543944 0.284E-03 0.830911 0.185E-02 0.026288 0.496E-04 155.0975 132 -263.543943 0.282E-03 0.830813 0.184E-02 0.026290 0.493E-04 156.5011 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.626640917872738E-002 ------- .. >>>>> [ RES MEM : 3.710217 GB ] [ VIRT MEM : 14.878666 GB ] <<<<< .. .. >>>>> [ WALL TIME: 358.445834 s ] [ CPU TIME: 42931.450930 s ] <<<<< .. * Number of generators 655358 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.710217 GB ] [ VIRT MEM : 14.878666 GB ] <<<<< .. .. >>>>> [ WALL TIME: 358.458847 s ] [ CPU TIME: 42933.118070 s ] <<<<< .. * Number of selectors 655358 * pt2_n_tasks_max 66 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8385127284997822 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.39964559 # PT2 -0.14423678 0.00025118 # rPT2 -0.14054517 0.00024475 # # E+PT2 -263.54388237 0.00025118 # E+rPT2 -263.54019075 0.00024475 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 4.173225889821882E-003 E = -263.399645586187 Variance = 0.830922299075074 +/- 1.633961507345134E-003 PT norm = 0.162069149373739 +/- 1.358829851575353E-004 PT2 = -0.144236784073730 +/- 2.511829342370534E-004 rPT2 = -0.140545167203861 +/- 2.447541223122203E-004 E+PT2 = -263.543882370261 +/- 2.511829342370534E-004 E+rPT2 = -263.540190753391 +/- 2.447541223122203E-004 ----- Energy components ================= State 1 --------- Vnn = 208.270293273480 Ven = -1030.50332435060 Vee = 295.725211695362 Vecp = 0.000000000000000E+000 T = 263.108173795573 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1525 -263.58332199 -0.1726 -263.57547393 -0.2065 -263.57194903 -0.2538 -263.57134231 -0.3110 -263.56958280 -0.3698 -263.56992005 -0.4290 -263.56947932 =========== =================== * Number of unique alpha determinants 120322 * Number of unique beta determinants 120330 .. >>>>> [ RES MEM : 3.894047 GB ] [ VIRT MEM : 15.057560 GB ] <<<<< .. .. >>>>> [ WALL TIME: 363.601983 s ] [ CPU TIME: 43448.633202 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) 2.467685293406248 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.3996455862 0.004173 0.276E-02 1 -263.4114851833 0.004403 0.289E-03 2 -263.4118527667 0.004557 0.313E-04 3 -263.4119375601 0.004722 0.618E-05 4 -263.4119541073 0.004796 0.978E-06 5 -263.4119566799 0.004820 0.154E-06 6 -263.4119570627 0.004835 0.246E-07 7 -263.4119571268 0.004844 0.417E-08 8 -263.4119571382 0.004847 0.632E-09 9 -263.4119571399 0.004849 0.854E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.289383 GB ] [ VIRT MEM : 16.916691 GB ] <<<<< .. .. >>>>> [ WALL TIME: 389.695148 s ] [ CPU TIME: 46479.494184 s ] <<<<< .. .. >>>>> [ RES MEM : 4.019817 GB ] [ VIRT MEM : 15.197929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 389.804548 s ] [ CPU TIME: 46493.498081 s ] <<<<< .. * Energy of state 1 -263.4119571399186 * S^2 of state 1 0.4848555883664772E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.811729 GB ] [ VIRT MEM : 14.977337 GB ] <<<<< .. .. >>>>> [ WALL TIME: 397.765729 s ] [ CPU TIME: 46654.717596 s ] <<<<< .. * Number of generators 1310714 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.794144 GB ] [ VIRT MEM : 14.943233 GB ] <<<<< .. .. >>>>> [ WALL TIME: 398.180805 s ] [ CPU TIME: 46707.847901 s ] <<<<< .. * Number of selectors 1310714 * pt2_n_tasks_max 132 * PT2 Energy denominator -263.4119571399186 .. >>>>> [ RES MEM : 3.969334 GB ] [ VIRT MEM : 15.132526 GB ] <<<<< .. .. >>>>> [ WALL TIME: 398.632266 s ] [ CPU TIME: 46765.636040 s ] <<<<< .. * Number of generators 1310714 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.969334 GB ] [ VIRT MEM : 15.132526 GB ] <<<<< .. .. >>>>> [ WALL TIME: 398.650060 s ] [ CPU TIME: 46767.913021 s ] <<<<< .. * Number of selectors 1310714 * pt2_n_tasks_max 132 * Number of tasks 1742895 * Number of fragmented tasks 30380 * Number of threads for PT2 128 * Memory (Gb) 25.16199159167707 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.548377 0.131E-02 0.811591 0.895E-02 0.023967 0.281E-03 49.9361 4 -263.549039 0.114E-02 0.811970 0.580E-02 0.024199 0.316E-03 61.2563 5 -263.549613 0.106E-02 0.817699 0.753E-02 0.024219 0.240E-03 75.0989 6 -263.549617 0.850E-03 0.817606 0.607E-02 0.024219 0.193E-03 83.5430 7 -263.548727 0.122E-02 0.811543 0.845E-02 0.024078 0.221E-03 94.8981 8 -263.547425 0.171E-02 0.805200 0.981E-02 0.023818 0.330E-03 106.3969 9 -263.547476 0.150E-02 0.804577 0.863E-02 0.023854 0.292E-03 119.0497 10 -263.546790 0.151E-02 0.799230 0.946E-02 0.023771 0.274E-03 124.3483 11 -263.546002 0.156E-02 0.794624 0.947E-02 0.023636 0.283E-03 129.0934 12 -263.545799 0.144E-02 0.793850 0.866E-02 0.023590 0.262E-03 140.3199 13 -263.545265 0.143E-02 0.790002 0.887E-02 0.023517 0.251E-03 147.3815 14 -263.545657 0.138E-02 0.792830 0.869E-02 0.023570 0.239E-03 158.1933 15 -263.545842 0.130E-02 0.793450 0.808E-02 0.023613 0.228E-03 166.2587 16 -263.546052 0.123E-02 0.794491 0.762E-02 0.023657 0.217E-03 168.5271 17 -263.546033 0.116E-02 0.794338 0.715E-02 0.023653 0.204E-03 172.5865 18 -263.546174 0.110E-02 0.795503 0.684E-02 0.023668 0.193E-03 180.8557 19 -263.546320 0.105E-02 0.795845 0.647E-02 0.023705 0.186E-03 191.2045 20 -263.546276 0.986E-03 0.795934 0.607E-02 0.023692 0.176E-03 202.7956 22 -263.545886 0.937E-03 0.793750 0.573E-02 0.023619 0.168E-03 210.6198 23 -263.545860 0.895E-03 0.793685 0.547E-02 0.023610 0.161E-03 214.8505 24 -263.545929 0.859E-03 0.793840 0.524E-02 0.023629 0.155E-03 222.9811 25 -263.545987 0.827E-03 0.794124 0.505E-02 0.023638 0.148E-03 229.5718 27 -263.546045 0.771E-03 0.793748 0.468E-02 0.023671 0.141E-03 239.0494 28 -263.545907 0.755E-03 0.792813 0.461E-02 0.023650 0.137E-03 248.0103 29 -263.545965 0.731E-03 0.793137 0.446E-02 0.023663 0.133E-03 258.7134 30 -263.546064 0.714E-03 0.793713 0.435E-02 0.023681 0.130E-03 267.2246 31 -263.546101 0.691E-03 0.793916 0.421E-02 0.023687 0.126E-03 270.9478 32 -263.546029 0.673E-03 0.793766 0.408E-02 0.023667 0.124E-03 280.3634 33 -263.545840 0.680E-03 0.792641 0.411E-02 0.023635 0.124E-03 285.3218 34 -263.545779 0.662E-03 0.792262 0.400E-02 0.023623 0.121E-03 294.7259 35 -263.545839 0.643E-03 0.792611 0.391E-02 0.023635 0.117E-03 299.8860 36 -263.545954 0.636E-03 0.793325 0.386E-02 0.023655 0.115E-03 306.6300 37 -263.545931 0.619E-03 0.793238 0.376E-02 0.023652 0.112E-03 309.8368 38 -263.545958 0.603E-03 0.793490 0.367E-02 0.023654 0.109E-03 311.0559 39 -263.545878 0.592E-03 0.793101 0.359E-02 0.023639 0.107E-03 315.7330 40 -263.545897 0.583E-03 0.793309 0.354E-02 0.023637 0.106E-03 321.2888 41 -263.545988 0.576E-03 0.793928 0.351E-02 0.023650 0.104E-03 330.0530 42 -263.546205 0.603E-03 0.795343 0.371E-02 0.023685 0.107E-03 337.2800 43 -263.546236 0.590E-03 0.795462 0.362E-02 0.023693 0.105E-03 346.5984 44 -263.546227 0.576E-03 0.795545 0.354E-02 0.023685 0.103E-03 347.9807 45 -263.546333 0.573E-03 0.795991 0.350E-02 0.023710 0.103E-03 353.3648 47 -263.546187 0.560E-03 0.794887 0.345E-02 0.023690 0.100E-03 363.9343 48 -263.546153 0.549E-03 0.794586 0.339E-02 0.023686 0.980E-04 368.3324 49 -263.546429 0.582E-03 0.796707 0.375E-02 0.023720 0.992E-04 370.7689 50 -263.546415 0.570E-03 0.796725 0.367E-02 0.023716 0.973E-04 378.6798 51 -263.546429 0.559E-03 0.796847 0.360E-02 0.023718 0.954E-04 381.3347 52 -263.546447 0.548E-03 0.796886 0.353E-02 0.023723 0.937E-04 386.1013 54 -263.546451 0.532E-03 0.796880 0.346E-02 0.023727 0.899E-04 391.7256 55 -263.546372 0.529E-03 0.796456 0.343E-02 0.023712 0.895E-04 395.2358 56 -263.546327 0.521E-03 0.796269 0.337E-02 0.023702 0.885E-04 396.6276 58 -263.546281 0.508E-03 0.795866 0.329E-02 0.023699 0.860E-04 402.6230 59 -263.546172 0.511E-03 0.795219 0.330E-02 0.023680 0.866E-04 404.2405 60 -263.546268 0.512E-03 0.795627 0.327E-02 0.023701 0.878E-04 406.0030 61 -263.546089 0.534E-03 0.794501 0.340E-02 0.023672 0.913E-04 412.2577 62 -263.546017 0.530E-03 0.794013 0.338E-02 0.023660 0.906E-04 413.4497 63 -263.546216 0.548E-03 0.795141 0.345E-02 0.023697 0.942E-04 419.9942 64 -263.546275 0.543E-03 0.795438 0.341E-02 0.023708 0.934E-04 421.2395 67 -263.546214 0.521E-03 0.795062 0.328E-02 0.023696 0.895E-04 425.0430 68 -263.546224 0.513E-03 0.795081 0.323E-02 0.023698 0.882E-04 429.9289 69 -263.546280 0.509E-03 0.795513 0.321E-02 0.023705 0.871E-04 432.1828 70 -263.546247 0.502E-03 0.795128 0.319E-02 0.023704 0.859E-04 433.7619 71 -263.546060 0.520E-03 0.794045 0.330E-02 0.023670 0.882E-04 440.8565 73 -263.546036 0.509E-03 0.793653 0.323E-02 0.023673 0.866E-04 442.7570 74 -263.546019 0.502E-03 0.793500 0.319E-02 0.023672 0.854E-04 449.5372 75 -263.545937 0.503E-03 0.793022 0.318E-02 0.023658 0.854E-04 451.8811 76 -263.546004 0.500E-03 0.793474 0.317E-02 0.023668 0.848E-04 454.4829 77 -263.545993 0.494E-03 0.793336 0.314E-02 0.023668 0.837E-04 460.2106 78 -263.546000 0.488E-03 0.793438 0.310E-02 0.023667 0.826E-04 465.3160 80 -263.546071 0.478E-03 0.793882 0.304E-02 0.023678 0.810E-04 472.2167 81 -263.546045 0.473E-03 0.793798 0.300E-02 0.023672 0.802E-04 476.4918 82 -263.546093 0.470E-03 0.794186 0.299E-02 0.023677 0.794E-04 478.0356 84 -263.545995 0.464E-03 0.793256 0.300E-02 0.023671 0.773E-04 482.9243 85 -263.546007 0.459E-03 0.793317 0.296E-02 0.023674 0.764E-04 485.4063 86 -263.546070 0.458E-03 0.793649 0.295E-02 0.023687 0.766E-04 490.2927 87 -263.546177 0.465E-03 0.794263 0.298E-02 0.023706 0.783E-04 491.7997 89 -263.546255 0.454E-03 0.794872 0.293E-02 0.023717 0.757E-04 498.0972 90 -263.546282 0.450E-03 0.795224 0.292E-02 0.023716 0.749E-04 499.4400 91 -263.546255 0.446E-03 0.795002 0.290E-02 0.023713 0.741E-04 506.1508 92 -263.546261 0.441E-03 0.794907 0.287E-02 0.023717 0.734E-04 507.4110 93 -263.546239 0.437E-03 0.794807 0.284E-02 0.023713 0.727E-04 509.5556 95 -263.546225 0.435E-03 0.794722 0.281E-02 0.023710 0.727E-04 513.8275 97 -263.546306 0.441E-03 0.794992 0.283E-02 0.023729 0.742E-04 519.6951 98 -263.546281 0.437E-03 0.794808 0.281E-02 0.023726 0.735E-04 523.3786 101 -263.546155 0.430E-03 0.794088 0.276E-02 0.023704 0.724E-04 526.4007 103 -263.546079 0.423E-03 0.793639 0.271E-02 0.023693 0.710E-04 531.8535 104 -263.546078 0.419E-03 0.793502 0.269E-02 0.023696 0.704E-04 536.1857 105 -263.546060 0.415E-03 0.793458 0.266E-02 0.023691 0.699E-04 541.6986 107 -263.546059 0.409E-03 0.793414 0.262E-02 0.023693 0.691E-04 543.6160 109 -263.546045 0.405E-03 0.793423 0.259E-02 0.023689 0.682E-04 546.3782 110 -263.546002 0.403E-03 0.793120 0.259E-02 0.023683 0.679E-04 548.2088 111 -263.546006 0.400E-03 0.793093 0.256E-02 0.023685 0.673E-04 554.4829 113 -263.545922 0.397E-03 0.792578 0.254E-02 0.023671 0.669E-04 556.8040 114 -263.545894 0.395E-03 0.792332 0.253E-02 0.023668 0.664E-04 561.2494 117 -263.545979 0.389E-03 0.792824 0.249E-02 0.023683 0.659E-04 564.4563 118 -263.545928 0.389E-03 0.792445 0.249E-02 0.023676 0.658E-04 566.4552 119 -263.545930 0.385E-03 0.792409 0.247E-02 0.023677 0.652E-04 570.9524 120 -263.545928 0.382E-03 0.792358 0.245E-02 0.023678 0.647E-04 574.5227 122 -263.545863 0.379E-03 0.791971 0.243E-02 0.023667 0.642E-04 575.9726 123 -263.545908 0.379E-03 0.792271 0.243E-02 0.023674 0.640E-04 581.4241 124 -263.545950 0.378E-03 0.792550 0.243E-02 0.023680 0.638E-04 589.8186 126 -263.546036 0.377E-03 0.793005 0.241E-02 0.023696 0.638E-04 594.6596 127 -263.546020 0.374E-03 0.792829 0.240E-02 0.023695 0.633E-04 595.7232 128 -263.545968 0.367E-03 0.792392 0.235E-02 0.023691 0.621E-04 601.5315 131 -263.545956 0.364E-03 0.792175 0.234E-02 0.023693 0.614E-04 606.5157 133 -263.545944 0.359E-03 0.792000 0.231E-02 0.023693 0.606E-04 611.0068 134 -263.545939 0.356E-03 0.791961 0.229E-02 0.023692 0.602E-04 615.0215 137 -263.545885 0.346E-03 0.791739 0.224E-02 0.023681 0.580E-04 620.5500 138 -263.545928 0.346E-03 0.791976 0.224E-02 0.023689 0.582E-04 623.9603 139 -263.545948 0.344E-03 0.792071 0.222E-02 0.023692 0.579E-04 627.1984 141 -263.545936 0.339E-03 0.791891 0.220E-02 0.023693 0.571E-04 628.4517 142 -263.545922 0.337E-03 0.791749 0.219E-02 0.023692 0.567E-04 631.5418 143 -263.545928 0.335E-03 0.791828 0.217E-02 0.023692 0.563E-04 634.3830 144 -263.545955 0.333E-03 0.792018 0.217E-02 0.023696 0.560E-04 635.7043 146 -263.545939 0.332E-03 0.791834 0.216E-02 0.023696 0.560E-04 640.5124 147 -263.545938 0.330E-03 0.791853 0.214E-02 0.023696 0.556E-04 644.2247 149 -263.545882 0.324E-03 0.791510 0.207E-02 0.023686 0.551E-04 647.9778 150 -263.545881 0.322E-03 0.791520 0.206E-02 0.023685 0.547E-04 649.8759 152 -263.545818 0.321E-03 0.791143 0.205E-02 0.023675 0.545E-04 655.7084 153 -263.545806 0.319E-03 0.791089 0.204E-02 0.023672 0.542E-04 659.2110 154 -263.545786 0.317E-03 0.790973 0.203E-02 0.023668 0.540E-04 661.3364 155 -263.545796 0.315E-03 0.791056 0.201E-02 0.023669 0.536E-04 663.8029 156 -263.545778 0.314E-03 0.790998 0.200E-02 0.023665 0.535E-04 665.9400 157 -263.545809 0.313E-03 0.791227 0.200E-02 0.023669 0.533E-04 668.6774 158 -263.545827 0.312E-03 0.791417 0.200E-02 0.023670 0.530E-04 672.1293 159 -263.545818 0.310E-03 0.791336 0.199E-02 0.023669 0.527E-04 675.8272 162 -263.545712 0.307E-03 0.790615 0.197E-02 0.023654 0.521E-04 678.4084 163 -263.545724 0.305E-03 0.790690 0.196E-02 0.023656 0.518E-04 681.6245 165 -263.545698 0.302E-03 0.790511 0.194E-02 0.023652 0.513E-04 685.2699 166 -263.545741 0.303E-03 0.790851 0.196E-02 0.023657 0.513E-04 687.1740 168 -263.545677 0.303E-03 0.790434 0.196E-02 0.023647 0.512E-04 690.7617 169 -263.545646 0.303E-03 0.790230 0.196E-02 0.023642 0.511E-04 692.4788 170 -263.545681 0.303E-03 0.790394 0.195E-02 0.023649 0.513E-04 695.0557 171 -263.545691 0.302E-03 0.790463 0.194E-02 0.023651 0.511E-04 699.3530 173 -263.545740 0.300E-03 0.790715 0.193E-02 0.023661 0.506E-04 703.1810 175 -263.545665 0.301E-03 0.790239 0.194E-02 0.023649 0.507E-04 707.7583 176 -263.545653 0.300E-03 0.790153 0.193E-02 0.023647 0.505E-04 710.0598 177 -263.545624 0.299E-03 0.789954 0.193E-02 0.023642 0.503E-04 712.6481 179 -263.545690 0.300E-03 0.790378 0.193E-02 0.023653 0.503E-04 713.8022 180 -263.545719 0.299E-03 0.790571 0.193E-02 0.023657 0.502E-04 716.3403 181 -263.545679 0.300E-03 0.790336 0.193E-02 0.023650 0.504E-04 718.4791 182 -263.545670 0.299E-03 0.790207 0.193E-02 0.023650 0.501E-04 722.1034 185 -263.545704 0.297E-03 0.790416 0.191E-02 0.023656 0.499E-04 723.8545 186 -263.545694 0.295E-03 0.790366 0.190E-02 0.023654 0.496E-04 725.7682 188 -263.545676 0.293E-03 0.790232 0.189E-02 0.023651 0.493E-04 731.0482 190 -263.545608 0.294E-03 0.789839 0.189E-02 0.023640 0.495E-04 733.0202 191 -263.545641 0.294E-03 0.790027 0.189E-02 0.023646 0.496E-04 735.0855 192 -263.545622 0.293E-03 0.789891 0.188E-02 0.023643 0.494E-04 737.7069 193 -263.545614 0.292E-03 0.789850 0.188E-02 0.023641 0.491E-04 739.8753 194 -263.545579 0.292E-03 0.789637 0.188E-02 0.023635 0.492E-04 742.4613 195 -263.545558 0.292E-03 0.789499 0.187E-02 0.023632 0.491E-04 746.1132 196 -263.545574 0.287E-03 0.789584 0.184E-02 0.023635 0.484E-04 751.9984 201 -263.545546 0.280E-03 0.789450 0.180E-02 0.023630 0.473E-04 753.4100 203 -263.545498 0.280E-03 0.789181 0.179E-02 0.023621 0.472E-04 758.6705 206 -263.545539 0.268E-03 0.789384 0.171E-02 0.023629 0.457E-04 762.7949 210 -263.545607 0.269E-03 0.789899 0.172E-02 0.023638 0.457E-04 765.7221 213 -263.545652 0.267E-03 0.790147 0.171E-02 0.023646 0.454E-04 768.3496 214 -263.545663 0.266E-03 0.790204 0.170E-02 0.023649 0.453E-04 771.0249 216 -263.545689 0.259E-03 0.790401 0.166E-02 0.023651 0.441E-04 772.9852 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.365342748847731E-002 ------- .. >>>>> [ RES MEM : 5.183449 GB ] [ VIRT MEM : 16.456669 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1178.836161 s ] [ CPU TIME: 145786.498007 s ] <<<<< .. * Number of generators 1310714 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.154140 GB ] [ VIRT MEM : 16.424438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1178.888465 s ] [ CPU TIME: 145793.192820 s ] <<<<< .. * Number of selectors 1310714 * pt2_n_tasks_max 132 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8502815448431327 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.41195714 # PT2 -0.13375758 0.00025637 # rPT2 -0.13066687 0.00025045 # # E+PT2 -263.54571472 0.00025637 # E+rPT2 -263.54262401 0.00025045 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 4.848555883664772E-003 E = -263.411957139919 Variance = 0.790622042766633 +/- 1.641299631344136E-003 PT norm = 0.153796708314831 +/- 1.415288960762939E-004 PT2 = -0.133757584601935 +/- 2.563690906682479E-004 rPT2 = -0.130666865376603 +/- 2.504452032141843E-004 E+PT2 = -263.545714724521 +/- 2.563690906682479E-004 E+rPT2 = -263.542624005295 +/- 2.504452032141843E-004 ----- Energy components ================= State 1 --------- Vnn = 208.270293273480 Ven = -1030.51420838742 Vee = 295.698126808024 Vecp = 0.000000000000000E+000 T = 263.133831165995 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1405 -263.57481025 -0.1525 -263.57938042 -0.1726 -263.57603891 -0.2065 -263.57297991 -0.2538 -263.57205477 -0.3110 -263.57033409 -0.3698 -263.57045292 =========== =================== * Number of unique alpha determinants 194660 * Number of unique beta determinants 194665 .. >>>>> [ RES MEM : 4.050789 GB ] [ VIRT MEM : 15.627514 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1186.753368 s ] [ CPU TIME: 146718.051875 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) 4.693802304565907 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4119571399 0.004849 0.242E-02 1 -263.4229197249 0.005418 0.144E-03 2 -263.4231532070 0.005461 0.169E-04 3 -263.4231985504 0.005574 0.380E-05 4 -263.4232086569 0.005622 0.716E-06 5 -263.4232105652 0.005630 0.127E-06 6 -263.4232108884 0.005634 0.203E-07 7 -263.4232109473 0.005638 0.419E-08 8 -263.4232109582 0.005640 0.721E-09 9 -263.4232109603 0.005642 0.111E-09 10 -263.4232109606 0.005642 0.154E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 6.826855 GB ] [ VIRT MEM : 19.186749 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1244.374046 s ] [ CPU TIME: 153124.653123 s ] <<<<< .. .. >>>>> [ RES MEM : 4.092434 GB ] [ VIRT MEM : 15.663296 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1244.614865 s ] [ CPU TIME: 153144.621337 s ] <<<<< .. * Energy of state 1 -263.4232109605939 * S^2 of state 1 0.5642079418215153E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.861588 GB ] [ VIRT MEM : 15.426926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1259.226932 s ] [ CPU TIME: 153337.180011 s ] <<<<< .. * Number of generators 2621437 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.973248 GB ] [ VIRT MEM : 15.537407 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1260.230914 s ] [ CPU TIME: 153446.858052 s ] <<<<< .. * Number of selectors 2621437 * pt2_n_tasks_max 263 * PT2 Energy denominator -263.4232109605939 .. >>>>> [ RES MEM : 4.362225 GB ] [ VIRT MEM : 15.963032 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1261.027722 s ] [ CPU TIME: 153548.853538 s ] <<<<< .. * Number of generators 2621437 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.381863 GB ] [ VIRT MEM : 15.984520 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1261.065700 s ] [ CPU TIME: 153553.713958 s ] <<<<< .. * Number of selectors 2621437 * pt2_n_tasks_max 263 * Number of tasks 3355062 * Number of fragmented tasks 32030 * Number of threads for PT2 128 * Memory (Gb) 50.31359922509640 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.545918 0.139E-03 0.742568 0.474E-02 0.021134 0.108E-03 148.1262 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.113403029565783E-002 ------- .. >>>>> [ RES MEM : 4.615494 GB ] [ VIRT MEM : 16.017250 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1429.582680 s ] [ CPU TIME: 173958.438719 s ] <<<<< .. * Number of generators 2621437 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.498348 GB ] [ VIRT MEM : 15.892239 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1429.658263 s ] [ CPU TIME: 173968.113167 s ] <<<<< .. * Number of selectors 2621437 * pt2_n_tasks_max 263 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8624307244359638 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.42321096 # PT2 -0.12270707 0.00013941 # rPT2 -0.12016744 0.00013652 # # E+PT2 -263.54591803 0.00013941 # E+rPT2 -263.54337840 0.00013652 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 5.642079418215153E-003 E = -263.423210960594 Variance = 0.742568293329416 +/- 4.737724703326334E-003 PT norm = 0.145375480379801 +/- 3.704406593378093E-004 PT2 = -0.122707066715770 +/- 1.394074226457970E-004 rPT2 = -0.120167444307229 +/- 1.365221591972928E-004 E+PT2 = -263.545918027310 +/- 1.394074226457970E-004 E+rPT2 = -263.543378404901 +/- 1.365221591972928E-004 ----- Energy components ================= State 1 --------- Vnn = 208.270293273480 Ven = -1030.52860092010 Vee = 295.675830182276 Vecp = 0.000000000000000E+000 T = 263.159266503745 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1307 -263.55201262 -0.1405 -263.56235650 -0.1525 -263.57012262 -0.1726 -263.57191429 -0.2065 -263.57136094 -0.2538 -263.57121071 -0.3110 -263.56997684 =========== =================== * Number of unique alpha determinants 358657 * Number of unique beta determinants 347641 .. >>>>> [ RES MEM : 5.438416 GB ] [ VIRT MEM : 17.665714 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1451.752902 s ] [ CPU TIME: 176480.126946 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5242880 * Number of threads for diagonalization 128 * Memory(Gb) 9.226460494101048 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4232109606 0.005642 0.165E-02 1 -263.4310556882 0.005266 0.214E-03 2 -263.4313683870 0.005361 0.295E-04 3 -263.4314528103 0.005506 0.681E-05 4 -263.4314726349 0.005520 0.127E-05 5 -263.4314761435 0.005537 0.206E-06 6 -263.4314767621 0.005549 0.395E-07 7 -263.4314768807 0.005557 0.819E-08 8 -263.4314769047 0.005562 0.183E-08 9 -263.4314769099 0.005564 0.388E-09 10 -263.4314769110 0.005566 0.747E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 11.236328 GB ] [ VIRT MEM : 25.053982 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1620.894862 s ] [ CPU TIME: 194988.308498 s ] <<<<< .. .. >>>>> [ RES MEM : 5.767532 GB ] [ VIRT MEM : 18.007092 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1621.371829 s ] [ CPU TIME: 195004.374783 s ] <<<<< .. * Energy of state 1 -263.4314769110470 * S^2 of state 1 0.5565846017996595E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 5.751934 GB ] [ VIRT MEM : 18.007092 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1651.823749 s ] [ CPU TIME: 195310.593733 s ] <<<<< .. * Number of generators 5242866 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.471466 GB ] [ VIRT MEM : 17.081539 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1653.329699 s ] [ CPU TIME: 195443.075366 s ] <<<<< .. * Number of selectors 5242866 * pt2_n_tasks_max 525 * PT2 Energy denominator -263.4314769110470 .. >>>>> [ RES MEM : 6.175873 GB ] [ VIRT MEM : 17.835285 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1655.282173 s ] [ CPU TIME: 195686.674071 s ] <<<<< .. * Number of generators 5242866 * Number of comb teeth 100 .. >>>>> [ RES MEM : 6.176983 GB ] [ VIRT MEM : 17.835285 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1655.356030 s ] [ CPU TIME: 195690.328905 s ] <<<<< .. * Number of selectors 5242866 * pt2_n_tasks_max 525 * Number of tasks 6531841 * Number of fragmented tasks 35104 * Number of threads for PT2 128 * Memory (Gb) 58.56299997054040 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.545841 0.946E-03 0.701015 0.631E-02 0.019432 0.184E-03 430.8986 4 -263.546448 0.931E-03 0.704996 0.606E-02 0.019525 0.169E-03 530.2953 5 -263.546227 0.743E-03 0.702570 0.527E-02 0.019514 0.128E-03 631.2759 6 -263.547520 0.149E-02 0.711750 0.106E-01 0.019690 0.213E-03 729.0465 7 -263.546830 0.149E-02 0.706971 0.103E-01 0.019591 0.219E-03 822.8175 8 -263.547522 0.147E-02 0.712453 0.106E-01 0.019679 0.210E-03 923.9790 9 -263.547697 0.130E-02 0.712978 0.928E-02 0.019725 0.190E-03 1018.8892 10 -263.547558 0.112E-02 0.712212 0.816E-02 0.019692 0.160E-03 1052.7500 11 -263.547223 0.107E-02 0.709559 0.785E-02 0.019657 0.149E-03 1088.8224 12 -263.546752 0.108E-02 0.707490 0.746E-02 0.019558 0.169E-03 1176.9292 13 -263.547091 0.105E-02 0.710150 0.737E-02 0.019600 0.161E-03 1241.1169 14 -263.546851 0.100E-02 0.707734 0.724E-02 0.019582 0.150E-03 1331.6314 15 -263.547138 0.973E-03 0.709305 0.687E-02 0.019632 0.148E-03 1409.7764 16 -263.547566 0.101E-02 0.711015 0.665E-02 0.019727 0.169E-03 1414.6012 17 -263.547184 0.102E-02 0.708803 0.663E-02 0.019659 0.173E-03 1453.1210 18 -263.547001 0.981E-03 0.707610 0.636E-02 0.019629 0.166E-03 1523.3921 19 -263.547028 0.941E-03 0.707987 0.599E-02 0.019632 0.163E-03 1618.0908 20 -263.547199 0.909E-03 0.708652 0.572E-02 0.019672 0.159E-03 1703.6377 21 -263.547499 0.916E-03 0.710359 0.570E-02 0.019728 0.162E-03 1712.0281 22 -263.547801 0.925E-03 0.712843 0.599E-02 0.019761 0.158E-03 1775.7223 23 -263.547896 0.888E-03 0.714080 0.585E-02 0.019767 0.151E-03 1804.9234 24 -263.547796 0.841E-03 0.713171 0.558E-02 0.019758 0.142E-03 1880.8496 25 -263.547778 0.807E-03 0.713014 0.535E-02 0.019754 0.136E-03 1915.5786 26 -263.548072 0.830E-03 0.714848 0.546E-02 0.019801 0.139E-03 1927.0539 27 -263.547886 0.820E-03 0.713891 0.534E-02 0.019764 0.139E-03 2020.0529 28 -263.548052 0.808E-03 0.715025 0.527E-02 0.019788 0.136E-03 2096.3629 29 -263.547729 0.850E-03 0.713168 0.541E-02 0.019729 0.146E-03 2165.6858 30 -263.547828 0.827E-03 0.713511 0.523E-02 0.019754 0.143E-03 2242.6641 31 -263.547895 0.802E-03 0.714181 0.511E-02 0.019756 0.139E-03 2275.6167 32 -263.547950 0.778E-03 0.714780 0.498E-02 0.019759 0.134E-03 2351.9601 33 -263.547918 0.755E-03 0.714808 0.482E-02 0.019747 0.131E-03 2394.1337 34 -263.547982 0.743E-03 0.714833 0.469E-02 0.019772 0.131E-03 2474.6230 35 -263.548187 0.750E-03 0.716161 0.474E-02 0.019803 0.131E-03 2518.7325 36 -263.548375 0.753E-03 0.717103 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206 -263.548308 0.327E-03 0.716926 0.202E-02 0.019822 0.571E-04 6115.9462 207 -263.548324 0.326E-03 0.717031 0.201E-02 0.019825 0.569E-04 6129.9746 208 -263.548328 0.324E-03 0.717093 0.200E-02 0.019825 0.567E-04 6132.7649 210 -263.548381 0.324E-03 0.717576 0.201E-02 0.019829 0.563E-04 6144.9249 212 -263.548388 0.321E-03 0.717604 0.199E-02 0.019831 0.558E-04 6152.6095 213 -263.548397 0.319E-03 0.717610 0.198E-02 0.019833 0.556E-04 6155.5844 214 -263.548379 0.318E-03 0.717520 0.197E-02 0.019830 0.554E-04 6167.3678 215 -263.548406 0.318E-03 0.717654 0.197E-02 0.019836 0.555E-04 6178.5564 216 -263.548434 0.318E-03 0.717872 0.197E-02 0.019839 0.553E-04 6189.3476 217 -263.548430 0.316E-03 0.717827 0.196E-02 0.019838 0.551E-04 6205.9574 218 -263.548427 0.315E-03 0.717789 0.195E-02 0.019839 0.548E-04 6210.4304 219 -263.548445 0.314E-03 0.717860 0.194E-02 0.019843 0.547E-04 6212.7802 220 -263.548494 0.317E-03 0.718155 0.196E-02 0.019851 0.551E-04 6217.9800 221 -263.548539 0.313E-03 0.718429 0.193E-02 0.019859 0.546E-04 6232.0888 222 -263.548545 0.312E-03 0.718502 0.192E-02 0.019859 0.543E-04 6239.5050 223 -263.548539 0.310E-03 0.718470 0.192E-02 0.019858 0.541E-04 6241.3568 224 -263.548504 0.311E-03 0.718243 0.192E-02 0.019852 0.541E-04 6255.8090 226 -263.548527 0.309E-03 0.718431 0.191E-02 0.019854 0.537E-04 6264.3438 227 -263.548492 0.309E-03 0.718261 0.191E-02 0.019847 0.539E-04 6271.0693 228 -263.548485 0.308E-03 0.718237 0.190E-02 0.019846 0.537E-04 6290.0886 229 -263.548491 0.307E-03 0.718258 0.189E-02 0.019847 0.535E-04 6301.6475 230 -263.548521 0.307E-03 0.718424 0.189E-02 0.019852 0.535E-04 6306.1729 231 -263.548505 0.306E-03 0.718320 0.189E-02 0.019850 0.533E-04 6318.9252 232 -263.548528 0.306E-03 0.718492 0.189E-02 0.019853 0.532E-04 6329.8709 234 -263.548579 0.307E-03 0.718716 0.188E-02 0.019864 0.536E-04 6339.5842 235 -263.548585 0.305E-03 0.718788 0.188E-02 0.019864 0.534E-04 6347.7613 236 -263.548566 0.305E-03 0.718646 0.187E-02 0.019861 0.532E-04 6353.7429 237 -263.548528 0.306E-03 0.718391 0.188E-02 0.019855 0.534E-04 6358.1217 239 -263.548522 0.304E-03 0.718370 0.187E-02 0.019854 0.530E-04 6367.5726 240 -263.548517 0.302E-03 0.718359 0.186E-02 0.019852 0.528E-04 6371.6484 241 -263.548550 0.303E-03 0.718626 0.187E-02 0.019856 0.527E-04 6380.7885 242 -263.548529 0.302E-03 0.718523 0.187E-02 0.019852 0.526E-04 6386.5624 244 -263.548511 0.302E-03 0.718365 0.187E-02 0.019850 0.525E-04 6399.2356 245 -263.548480 0.303E-03 0.718147 0.187E-02 0.019845 0.525E-04 6409.9907 247 -263.548479 0.300E-03 0.718094 0.186E-02 0.019847 0.521E-04 6415.2684 248 -263.548478 0.299E-03 0.718117 0.185E-02 0.019846 0.519E-04 6428.5204 250 -263.548456 0.297E-03 0.718016 0.184E-02 0.019841 0.516E-04 6438.5336 251 -263.548443 0.296E-03 0.717966 0.183E-02 0.019838 0.515E-04 6451.9949 252 -263.548471 0.296E-03 0.718168 0.184E-02 0.019842 0.514E-04 6454.1500 253 -263.548456 0.296E-03 0.718082 0.183E-02 0.019839 0.513E-04 6464.9360 254 -263.548445 0.295E-03 0.717977 0.183E-02 0.019839 0.511E-04 6472.5328 255 -263.548446 0.294E-03 0.717983 0.182E-02 0.019839 0.509E-04 6485.4079 257 -263.548437 0.293E-03 0.717892 0.182E-02 0.019839 0.506E-04 6496.4085 258 -263.548448 0.292E-03 0.717953 0.181E-02 0.019841 0.504E-04 6509.8693 259 -263.548475 0.292E-03 0.718141 0.181E-02 0.019844 0.504E-04 6514.6118 260 -263.548471 0.291E-03 0.718176 0.181E-02 0.019843 0.502E-04 6524.6162 261 -263.548469 0.289E-03 0.718190 0.180E-02 0.019842 0.500E-04 6529.7143 263 -263.548439 0.289E-03 0.718028 0.179E-02 0.019836 0.499E-04 6544.0720 264 -263.548418 0.288E-03 0.717904 0.179E-02 0.019832 0.498E-04 6553.5864 265 -263.548419 0.287E-03 0.717846 0.178E-02 0.019834 0.497E-04 6558.6285 266 -263.548411 0.286E-03 0.717809 0.178E-02 0.019832 0.495E-04 6573.6490 267 -263.548392 0.286E-03 0.717706 0.177E-02 0.019829 0.495E-04 6587.7255 268 -263.548382 0.285E-03 0.717656 0.177E-02 0.019827 0.493E-04 6590.5319 270 -263.548390 0.284E-03 0.717704 0.176E-02 0.019828 0.491E-04 6601.5369 271 -263.548390 0.283E-03 0.717726 0.176E-02 0.019828 0.489E-04 6616.6049 272 -263.548384 0.282E-03 0.717718 0.175E-02 0.019826 0.488E-04 6624.1562 275 -263.548385 0.279E-03 0.717758 0.173E-02 0.019825 0.483E-04 6637.0795 276 -263.548397 0.277E-03 0.717806 0.171E-02 0.019828 0.482E-04 6642.7880 277 -263.548393 0.276E-03 0.717848 0.170E-02 0.019826 0.481E-04 6652.9094 278 -263.548391 0.275E-03 0.717839 0.169E-02 0.019826 0.479E-04 6660.2738 279 -263.548397 0.274E-03 0.717825 0.169E-02 0.019828 0.478E-04 6666.4947 280 -263.548403 0.273E-03 0.717862 0.168E-02 0.019829 0.477E-04 6671.4024 281 -263.548389 0.272E-03 0.717753 0.168E-02 0.019827 0.475E-04 6681.3815 282 -263.548384 0.271E-03 0.717694 0.167E-02 0.019827 0.474E-04 6685.6904 283 -263.548373 0.271E-03 0.717614 0.167E-02 0.019826 0.472E-04 6689.6158 284 -263.548383 0.270E-03 0.717687 0.167E-02 0.019827 0.471E-04 6699.3218 286 -263.548372 0.268E-03 0.717618 0.166E-02 0.019825 0.468E-04 6702.2650 287 -263.548363 0.267E-03 0.717547 0.165E-02 0.019824 0.466E-04 6716.6407 288 -263.548368 0.266E-03 0.717583 0.165E-02 0.019825 0.465E-04 6725.3250 289 -263.548392 0.267E-03 0.717683 0.164E-02 0.019830 0.466E-04 6728.4324 290 -263.548377 0.266E-03 0.717589 0.164E-02 0.019827 0.465E-04 6738.6872 291 -263.548348 0.262E-03 0.717349 0.161E-02 0.019824 0.460E-04 6742.2225 292 -263.548360 0.262E-03 0.717418 0.161E-02 0.019826 0.459E-04 6752.2447 293 -263.548373 0.261E-03 0.717502 0.161E-02 0.019828 0.458E-04 6758.9045 294 -263.548362 0.260E-03 0.717453 0.160E-02 0.019826 0.457E-04 6773.3566 296 -263.548366 0.259E-03 0.717486 0.160E-02 0.019826 0.455E-04 6781.9066 297 -263.548377 0.259E-03 0.717566 0.159E-02 0.019828 0.454E-04 6788.0400 298 -263.548376 0.258E-03 0.717557 0.159E-02 0.019828 0.452E-04 6799.1643 299 -263.548406 0.259E-03 0.717691 0.159E-02 0.019834 0.455E-04 6810.0463 300 -263.548417 0.258E-03 0.717748 0.158E-02 0.019836 0.454E-04 6811.7146 301 -263.548425 0.257E-03 0.717785 0.158E-02 0.019838 0.453E-04 6816.7659 303 -263.548411 0.257E-03 0.717717 0.157E-02 0.019835 0.452E-04 6830.7512 304 -263.548402 0.256E-03 0.717648 0.157E-02 0.019834 0.450E-04 6834.1904 305 -263.548370 0.257E-03 0.717424 0.158E-02 0.019829 0.451E-04 6839.2958 306 -263.548347 0.257E-03 0.717308 0.158E-02 0.019825 0.452E-04 6845.8219 307 -263.548351 0.256E-03 0.717317 0.157E-02 0.019826 0.450E-04 6863.3091 308 -263.548334 0.255E-03 0.717153 0.156E-02 0.019824 0.448E-04 6869.3650 310 -263.548316 0.253E-03 0.717104 0.155E-02 0.019820 0.447E-04 6875.4893 311 -263.548340 0.254E-03 0.717276 0.155E-02 0.019823 0.447E-04 6893.8397 312 -263.548333 0.253E-03 0.717203 0.155E-02 0.019823 0.445E-04 6897.7221 313 -263.548362 0.254E-03 0.717356 0.155E-02 0.019828 0.447E-04 6905.4245 314 -263.548350 0.253E-03 0.717252 0.155E-02 0.019827 0.446E-04 6918.0910 316 -263.548329 0.252E-03 0.717102 0.155E-02 0.019824 0.444E-04 6925.8649 317 -263.548341 0.252E-03 0.717183 0.154E-02 0.019826 0.443E-04 6934.3445 318 -263.548348 0.251E-03 0.717189 0.154E-02 0.019828 0.442E-04 6942.0230 319 -263.548353 0.250E-03 0.717235 0.153E-02 0.019829 0.441E-04 6946.6360 320 -263.548361 0.250E-03 0.717267 0.153E-02 0.019830 0.440E-04 6955.4252 322 -263.548364 0.249E-03 0.717321 0.152E-02 0.019830 0.438E-04 6971.1658 323 -263.548363 0.248E-03 0.717317 0.152E-02 0.019830 0.437E-04 6972.1907 324 -263.548366 0.247E-03 0.717370 0.152E-02 0.019829 0.436E-04 6976.2741 325 -263.548377 0.247E-03 0.717447 0.151E-02 0.019831 0.435E-04 6984.7620 327 -263.548376 0.246E-03 0.717444 0.151E-02 0.019830 0.432E-04 6990.2766 328 -263.548432 0.245E-03 0.717887 0.151E-02 0.019837 0.429E-04 7000.3443 329 -263.548437 0.244E-03 0.717911 0.151E-02 0.019838 0.428E-04 7013.0312 331 -263.548462 0.243E-03 0.718019 0.150E-02 0.019844 0.427E-04 7019.3054 332 -263.548446 0.243E-03 0.717900 0.150E-02 0.019841 0.427E-04 7028.6953 333 -263.548443 0.243E-03 0.717905 0.150E-02 0.019841 0.425E-04 7033.8512 335 -263.548457 0.242E-03 0.718024 0.149E-02 0.019842 0.423E-04 7042.6460 337 -263.548459 0.242E-03 0.718048 0.149E-02 0.019842 0.423E-04 7047.0702 339 -263.548463 0.240E-03 0.718122 0.149E-02 0.019841 0.421E-04 7048.3353 340 -263.548460 0.240E-03 0.718136 0.148E-02 0.019840 0.420E-04 7067.2483 342 -263.548448 0.238E-03 0.718109 0.147E-02 0.019837 0.418E-04 7071.5807 343 -263.548479 0.240E-03 0.718268 0.148E-02 0.019843 0.421E-04 7075.1422 344 -263.548469 0.239E-03 0.718199 0.147E-02 0.019841 0.421E-04 7092.6723 346 -263.548499 0.239E-03 0.718397 0.147E-02 0.019846 0.420E-04 7097.2615 347 -263.548499 0.238E-03 0.718423 0.147E-02 0.019845 0.418E-04 7103.9026 349 -263.548509 0.236E-03 0.718504 0.145E-02 0.019846 0.414E-04 7113.8042 350 -263.548493 0.236E-03 0.718391 0.145E-02 0.019844 0.414E-04 7126.7686 351 -263.548485 0.235E-03 0.718342 0.145E-02 0.019843 0.413E-04 7132.5038 352 -263.548501 0.235E-03 0.718422 0.145E-02 0.019846 0.412E-04 7142.3872 353 -263.548480 0.235E-03 0.718282 0.145E-02 0.019842 0.413E-04 7146.5532 355 -263.548489 0.234E-03 0.718311 0.144E-02 0.019844 0.411E-04 7148.0591 356 -263.548499 0.234E-03 0.718391 0.144E-02 0.019846 0.410E-04 7160.5039 357 -263.548496 0.233E-03 0.718372 0.144E-02 0.019845 0.409E-04 7161.8622 359 -263.548479 0.233E-03 0.718249 0.144E-02 0.019843 0.408E-04 7163.2513 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.984315964881789E-002 ------- .. >>>>> [ RES MEM : 8.028343 GB ] [ VIRT MEM : 19.678890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8843.338209 s ] [ CPU TIME: 1110626.197016 s ] <<<<< .. * Number of generators 5242866 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 8.028343 GB ] [ VIRT MEM : 19.678890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8843.438689 s ] [ CPU TIME: 1110626.297361 s ] <<<<< .. * Number of selectors 5242866 * pt2_n_tasks_max 525 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8690839173871271 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.43147691 # PT2 -0.11700208 0.00023276 # rPT2 -0.11472556 0.00022823 # # E+PT2 -263.54847899 0.00023276 # E+rPT2 -263.54620247 0.00022823 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 5.565846017996595E-003 E = -263.431476911047 Variance = 0.718248833633423 +/- 1.438574554382505E-003 PT norm = 0.140865750446366 +/- 1.447405224130271E-004 PT2 = -0.117002081068221 +/- 2.327570879102793E-004 rPT2 = -0.114725563397915 +/- 2.282283169800629E-004 E+PT2 = -263.548478992115 +/- 2.327570879102793E-004 E+rPT2 = -263.546202474445 +/- 2.282283169800629E-004 ----- Energy components ================= State 1 --------- Vnn = 208.270293273480 Ven = -1030.54569585381 Vee = 295.662740713630 Vecp = 0.000000000000000E+000 T = 263.181184955651 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1202 -263.60573942 -0.1307 -263.56891497 -0.1405 -263.56919670 -0.1525 -263.57252302 -0.1726 -263.57300439 -0.2065 -263.57208979 -0.2538 -263.57169460 =========== =================== * Number of unique alpha determinants 524296 * Number of unique beta determinants 522138 .. >>>>> [ RES MEM : 8.250858 GB ] [ VIRT MEM : 20.968163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8918.885063 s ] [ CPU TIME: 1118713.960748 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10485760 * Number of threads for diagonalization 128 * Memory(Gb) 17.43963867798448 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4314769110 0.005566 0.286E-02 1 -263.4451473977 0.006757 0.197E-03 2 -263.4455700683 0.006684 0.216E-04 3 -263.4456342010 0.006662 0.389E-05 4 -263.4456455621 0.006612 0.695E-06 5 -263.4456475137 0.006575 0.135E-06 6 -263.4456479268 0.006554 0.339E-07 7 -263.4456480279 0.006541 0.812E-08 8 -263.4456480518 0.006534 0.184E-08 9 -263.4456480576 0.006531 0.433E-09 10 -263.4456480588 0.006530 0.914E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 19.122787 GB ] [ VIRT MEM : 34.975983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9469.494643 s ] [ CPU TIME: 1179165.809287 s ] <<<<< .. .. >>>>> [ RES MEM : 8.107105 GB ] [ VIRT MEM : 20.796276 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9470.532087 s ] [ CPU TIME: 1179173.600203 s ] <<<<< .. * Energy of state 1 -263.4456480588162 * S^2 of state 1 0.6530178268560391E-02 * Saved determinants 10485760 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 8.095989 GB ] [ VIRT MEM : 20.796276 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9533.131507 s ] [ CPU TIME: 1179703.642491 s ] <<<<< .. * Number of generators 10485740 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 7.514286 GB ] [ VIRT MEM : 19.278889 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9536.522725 s ] [ CPU TIME: 1179926.411382 s ] <<<<< .. * Number of selectors 10485740 * pt2_n_tasks_max 870 * PT2 Energy denominator -263.4456480588162 .. >>>>> [ RES MEM : 9.088787 GB ] [ VIRT MEM : 20.980068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9541.902695 s ] [ CPU TIME: 1180494.054839 s ] <<<<< .. * Number of generators 10485740 * Number of comb teeth 100 .. >>>>> [ RES MEM : 9.088787 GB ] [ VIRT MEM : 20.980068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9542.075891 s ] [ CPU TIME: 1180494.227879 s ] <<<<< .. * Number of selectors 10485740 * pt2_n_tasks_max 870 * Number of tasks 12243950 * Number of fragmented tasks 34019 * Number of threads for PT2 128 * Memory (Gb) 59.15755902901292 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.555296 0.465E-02 0.685989 0.240E-01 0.018134 0.894E-03 840.0959 4 -263.553732 0.354E-02 0.679073 0.178E-01 0.017800 0.698E-03 1050.2972 5 -263.552746 0.286E-02 0.674140 0.144E-01 0.017617 0.558E-03 1251.7682 6 -263.552112 0.240E-02 0.669589 0.125E-01 0.017534 0.458E-03 1446.5491 7 -263.551379 0.215E-02 0.665459 0.113E-01 0.017405 0.407E-03 1610.2358 8 -263.552237 0.205E-02 0.670645 0.111E-01 0.017560 0.385E-03 1817.4080 9 -263.551978 0.182E-02 0.670437 0.978E-02 0.017481 0.348E-03 2009.5019 10 -263.552143 0.163E-02 0.671796 0.882E-02 0.017504 0.311E-03 2077.4380 11 -263.552098 0.147E-02 0.671590 0.796E-02 0.017490 0.281E-03 2145.3489 12 -263.551757 0.139E-02 0.669726 0.750E-02 0.017428 0.263E-03 2289.7787 13 -263.551449 0.131E-02 0.667993 0.713E-02 0.017373 0.248E-03 2402.9984 14 -263.552218 0.144E-02 0.672980 0.832E-02 0.017497 0.262E-03 2566.3108 15 -263.551931 0.137E-02 0.670989 0.800E-02 0.017457 0.247E-03 2717.4794 16 -263.551799 0.129E-02 0.670849 0.747E-02 0.017420 0.233E-03 2729.5497 17 -263.551936 0.122E-02 0.672314 0.716E-02 0.017429 0.220E-03 2787.6198 18 -263.552168 0.117E-02 0.673928 0.694E-02 0.017466 0.210E-03 2928.4085 19 -263.551725 0.120E-02 0.671329 0.707E-02 0.017388 0.214E-03 3093.3836 20 -263.551753 0.114E-02 0.671690 0.676E-02 0.017400 0.203E-03 3274.8637 21 -263.552596 0.138E-02 0.676827 0.826E-02 0.017542 0.241E-03 3306.9548 22 -263.552735 0.132E-02 0.677168 0.788E-02 0.017581 0.233E-03 3411.1001 23 -263.552660 0.126E-02 0.676991 0.753E-02 0.017559 0.223E-03 3492.5842 24 -263.552332 0.125E-02 0.674941 0.750E-02 0.017509 0.220E-03 3627.6377 25 -263.552463 0.121E-02 0.675451 0.721E-02 0.017538 0.213E-03 3703.9655 26 -263.552447 0.116E-02 0.675585 0.695E-02 0.017529 0.203E-03 3733.9006 27 -263.552367 0.112E-02 0.675382 0.669E-02 0.017507 0.197E-03 3892.1850 28 -263.551899 0.118E-02 0.672154 0.722E-02 0.017437 0.203E-03 4047.8186 29 -263.551891 0.114E-02 0.672224 0.696E-02 0.017434 0.195E-03 4202.5936 30 -263.552218 0.115E-02 0.674334 0.705E-02 0.017485 0.195E-03 4353.4091 31 -263.552062 0.112E-02 0.673533 0.687E-02 0.017456 0.191E-03 4403.1360 32 -263.552280 0.110E-02 0.674670 0.675E-02 0.017498 0.190E-03 4557.3543 33 -263.552216 0.107E-02 0.674429 0.653E-02 0.017484 0.184E-03 4628.7040 34 -263.552257 0.104E-02 0.674972 0.636E-02 0.017483 0.178E-03 4789.7842 35 -263.551934 0.106E-02 0.673116 0.645E-02 0.017426 0.182E-03 4869.0580 36 -263.552024 0.104E-02 0.673594 0.631E-02 0.017443 0.178E-03 4956.2222 37 -263.551832 0.103E-02 0.672247 0.628E-02 0.017414 0.176E-03 5014.5436 38 -263.551770 0.100E-02 0.671807 0.613E-02 0.017404 0.171E-03 5046.2737 39 -263.551949 0.990E-03 0.672644 0.603E-02 0.017443 0.171E-03 5091.0139 40 -263.552240 0.101E-02 0.674519 0.617E-02 0.017488 0.173E-03 5157.0626 41 -263.552102 0.990E-03 0.673614 0.607E-02 0.017468 0.169E-03 5297.2839 42 -263.552051 0.967E-03 0.673517 0.592E-02 0.017457 0.166E-03 5422.1502 43 -263.552175 0.952E-03 0.674155 0.582E-02 0.017479 0.163E-03 5562.5070 44 -263.552278 0.936E-03 0.674602 0.570E-02 0.017500 0.161E-03 5584.5450 45 -263.552253 0.915E-03 0.674407 0.558E-02 0.017499 0.157E-03 5656.8149 46 -263.552182 0.900E-03 0.673900 0.548E-02 0.017489 0.155E-03 5676.7477 47 -263.552076 0.887E-03 0.673374 0.539E-02 0.017468 0.153E-03 5816.5365 48 -263.552290 0.894E-03 0.674820 0.547E-02 0.017499 0.153E-03 5883.5393 49 -263.552365 0.883E-03 0.675442 0.543E-02 0.017511 0.151E-03 5945.3275 50 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12974.2915 312 -263.551706 0.293E-03 0.670568 0.189E-02 0.017426 0.483E-04 12998.0448 313 -263.551694 0.292E-03 0.670494 0.188E-02 0.017424 0.482E-04 12999.0677 314 -263.551748 0.296E-03 0.670815 0.190E-02 0.017433 0.490E-04 13023.3619 316 -263.551726 0.295E-03 0.670687 0.189E-02 0.017429 0.488E-04 13047.8347 317 -263.551726 0.294E-03 0.670633 0.189E-02 0.017431 0.487E-04 13070.1301 318 -263.551724 0.292E-03 0.670656 0.187E-02 0.017430 0.484E-04 13075.8921 319 -263.551752 0.292E-03 0.670877 0.188E-02 0.017433 0.484E-04 13079.7635 320 -263.551774 0.292E-03 0.671010 0.188E-02 0.017437 0.484E-04 13113.1077 321 -263.551756 0.292E-03 0.670895 0.187E-02 0.017434 0.483E-04 13115.3957 322 -263.551750 0.291E-03 0.670818 0.187E-02 0.017434 0.481E-04 13123.3332 323 -263.551734 0.290E-03 0.670695 0.187E-02 0.017432 0.480E-04 13146.7759 325 -263.551696 0.290E-03 0.670473 0.187E-02 0.017425 0.480E-04 13172.5606 328 -263.551639 0.290E-03 0.670119 0.186E-02 0.017416 0.479E-04 13195.0806 329 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0.670338 0.180E-02 0.017416 0.466E-04 13425.7595 350 -263.551652 0.281E-03 0.670318 0.180E-02 0.017415 0.465E-04 13462.1745 351 -263.551662 0.280E-03 0.670343 0.179E-02 0.017417 0.464E-04 13468.1902 352 -263.551645 0.280E-03 0.670232 0.179E-02 0.017414 0.464E-04 13491.5252 353 -263.551632 0.279E-03 0.670148 0.179E-02 0.017412 0.463E-04 13501.1516 356 -263.551596 0.278E-03 0.669945 0.178E-02 0.017406 0.460E-04 13517.4634 357 -263.551635 0.279E-03 0.670207 0.179E-02 0.017412 0.463E-04 13542.4742 359 -263.551614 0.278E-03 0.670051 0.178E-02 0.017409 0.461E-04 13563.0931 360 -263.551599 0.278E-03 0.669956 0.178E-02 0.017406 0.460E-04 13566.7940 361 -263.551640 0.280E-03 0.670196 0.179E-02 0.017414 0.465E-04 13601.8479 362 -263.551641 0.279E-03 0.670191 0.179E-02 0.017414 0.463E-04 13614.3671 363 -263.551635 0.279E-03 0.670162 0.178E-02 0.017413 0.462E-04 13615.7487 364 -263.551641 0.278E-03 0.670200 0.178E-02 0.017414 0.461E-04 13641.2756 365 -263.551664 0.278E-03 0.670385 0.178E-02 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13859.8026 381 -263.551600 0.271E-03 0.670003 0.173E-02 0.017406 0.451E-04 13861.9797 382 -263.551613 0.271E-03 0.670099 0.173E-02 0.017408 0.450E-04 13882.0393 383 -263.551618 0.270E-03 0.670118 0.172E-02 0.017409 0.449E-04 13894.9786 384 -263.551622 0.269E-03 0.670143 0.172E-02 0.017410 0.448E-04 13912.2081 385 -263.551641 0.269E-03 0.670227 0.172E-02 0.017414 0.449E-04 13914.9648 386 -263.551654 0.269E-03 0.670299 0.172E-02 0.017416 0.448E-04 13942.6832 387 -263.551630 0.269E-03 0.670133 0.172E-02 0.017413 0.449E-04 13961.5689 388 -263.551621 0.269E-03 0.670071 0.172E-02 0.017411 0.448E-04 13983.0835 389 -263.551611 0.268E-03 0.669993 0.171E-02 0.017410 0.447E-04 13998.9085 390 -263.551602 0.268E-03 0.669940 0.171E-02 0.017408 0.446E-04 14011.2641 393 -263.551593 0.266E-03 0.669913 0.170E-02 0.017406 0.444E-04 14032.5190 394 -263.551588 0.266E-03 0.669882 0.169E-02 0.017405 0.442E-04 14060.9118 395 -263.551582 0.265E-03 0.669844 0.169E-02 0.017404 0.441E-04 14078.3362 396 -263.551601 0.265E-03 0.669989 0.169E-02 0.017407 0.441E-04 14082.5365 397 -263.551583 0.265E-03 0.669868 0.169E-02 0.017404 0.441E-04 14093.7473 398 -263.551582 0.264E-03 0.669871 0.169E-02 0.017404 0.440E-04 14105.4230 399 -263.551563 0.263E-03 0.669740 0.168E-02 0.017401 0.438E-04 14109.8544 401 -263.551571 0.262E-03 0.669760 0.167E-02 0.017403 0.437E-04 14129.3366 402 -263.551588 0.262E-03 0.669866 0.167E-02 0.017406 0.436E-04 14145.5862 403 -263.551578 0.261E-03 0.669822 0.167E-02 0.017404 0.436E-04 14159.8306 404 -263.551595 0.261E-03 0.669934 0.167E-02 0.017407 0.435E-04 14179.5829 405 -263.551592 0.261E-03 0.669932 0.166E-02 0.017406 0.434E-04 14194.8960 406 -263.551591 0.260E-03 0.669910 0.166E-02 0.017406 0.433E-04 14209.6778 407 -263.551618 0.261E-03 0.670110 0.167E-02 0.017410 0.434E-04 14225.8194 408 -263.551647 0.262E-03 0.670283 0.167E-02 0.017415 0.436E-04 14229.8652 410 -263.551640 0.261E-03 0.670259 0.167E-02 0.017413 0.435E-04 14248.5846 411 -263.551649 0.261E-03 0.670313 0.166E-02 0.017415 0.434E-04 14275.0786 412 -263.551650 0.260E-03 0.670310 0.166E-02 0.017415 0.433E-04 14280.0842 413 -263.551646 0.260E-03 0.670265 0.166E-02 0.017415 0.432E-04 14287.9541 414 -263.551651 0.259E-03 0.670284 0.165E-02 0.017416 0.431E-04 14298.2789 415 -263.551674 0.259E-03 0.670408 0.165E-02 0.017420 0.432E-04 14308.5508 417 -263.551698 0.259E-03 0.670636 0.165E-02 0.017423 0.431E-04 14328.3009 418 -263.551698 0.258E-03 0.670662 0.165E-02 0.017422 0.430E-04 14356.0695 420 -263.551715 0.257E-03 0.670786 0.164E-02 0.017425 0.428E-04 14357.5862 421 -263.551723 0.257E-03 0.670860 0.164E-02 0.017425 0.427E-04 14377.4659 422 -263.551726 0.256E-03 0.670890 0.164E-02 0.017425 0.426E-04 14402.9000 423 -263.551717 0.256E-03 0.670818 0.164E-02 0.017424 0.425E-04 14421.2859 424 -263.551710 0.255E-03 0.670778 0.163E-02 0.017423 0.424E-04 14435.0505 425 -263.551699 0.253E-03 0.670678 0.161E-02 0.017422 0.422E-04 14438.2072 426 -263.551711 0.253E-03 0.670772 0.161E-02 0.017423 0.421E-04 14454.5882 428 -263.551705 0.252E-03 0.670748 0.161E-02 0.017422 0.420E-04 14475.1519 429 -263.551695 0.251E-03 0.670660 0.160E-02 0.017421 0.419E-04 14481.5889 430 -263.551715 0.251E-03 0.670757 0.160E-02 0.017425 0.419E-04 14510.6225 432 -263.551696 0.251E-03 0.670638 0.160E-02 0.017422 0.418E-04 14531.2450 433 -263.551726 0.252E-03 0.670800 0.160E-02 0.017428 0.421E-04 14538.0399 435 -263.551698 0.252E-03 0.670621 0.160E-02 0.017423 0.420E-04 14540.9773 436 -263.551695 0.251E-03 0.670604 0.160E-02 0.017422 0.419E-04 14555.3803 437 -263.551691 0.250E-03 0.670583 0.159E-02 0.017422 0.419E-04 14559.9790 438 -263.551707 0.250E-03 0.670676 0.159E-02 0.017424 0.418E-04 14573.6581 439 -263.551713 0.250E-03 0.670730 0.159E-02 0.017425 0.418E-04 14586.6555 440 -263.551729 0.250E-03 0.670802 0.159E-02 0.017429 0.418E-04 14611.7412 441 -263.551721 0.249E-03 0.670739 0.159E-02 0.017427 0.417E-04 14619.9890 442 -263.551704 0.249E-03 0.670670 0.158E-02 0.017424 0.418E-04 14635.5266 445 -263.551728 0.249E-03 0.670814 0.158E-02 0.017428 0.416E-04 14653.3189 446 -263.551721 0.248E-03 0.670753 0.158E-02 0.017427 0.416E-04 14673.0922 447 -263.551725 0.248E-03 0.670755 0.157E-02 0.017428 0.415E-04 14675.5654 449 -263.551716 0.247E-03 0.670712 0.157E-02 0.017427 0.413E-04 14683.7500 451 -263.551704 0.246E-03 0.670616 0.156E-02 0.017425 0.412E-04 14702.4201 452 -263.551718 0.244E-03 0.670745 0.154E-02 0.017426 0.409E-04 14722.1088 453 -263.551716 0.243E-03 0.670769 0.154E-02 0.017425 0.409E-04 14731.7558 454 -263.551708 0.243E-03 0.670720 0.154E-02 0.017424 0.408E-04 14756.7516 455 -263.551712 0.242E-03 0.670752 0.153E-02 0.017424 0.407E-04 14770.3740 456 -263.551718 0.242E-03 0.670808 0.153E-02 0.017425 0.406E-04 14772.9836 457 -263.551718 0.241E-03 0.670810 0.153E-02 0.017425 0.405E-04 14780.2328 459 -263.551712 0.240E-03 0.670767 0.152E-02 0.017424 0.404E-04 14800.9614 460 -263.551714 0.240E-03 0.670776 0.152E-02 0.017424 0.403E-04 14808.5484 461 -263.551727 0.240E-03 0.670871 0.152E-02 0.017426 0.403E-04 14816.4820 462 -263.551733 0.239E-03 0.670881 0.152E-02 0.017428 0.402E-04 14829.3217 463 -263.551740 0.239E-03 0.670925 0.151E-02 0.017429 0.401E-04 14835.4111 466 -263.551713 0.238E-03 0.670771 0.151E-02 0.017424 0.400E-04 14854.9200 467 -263.551718 0.238E-03 0.670805 0.151E-02 0.017425 0.399E-04 14873.7768 469 -263.551738 0.237E-03 0.670926 0.150E-02 0.017428 0.399E-04 14876.7276 472 -263.551722 0.236E-03 0.670848 0.149E-02 0.017425 0.397E-04 14897.0309 473 -263.551720 0.235E-03 0.670835 0.149E-02 0.017425 0.396E-04 14916.2043 474 -263.551712 0.235E-03 0.670794 0.149E-02 0.017423 0.395E-04 14926.2208 476 -263.551728 0.234E-03 0.670882 0.148E-02 0.017426 0.394E-04 14944.5685 477 -263.551725 0.234E-03 0.670858 0.148E-02 0.017426 0.393E-04 14946.2828 479 -263.551713 0.233E-03 0.670782 0.147E-02 0.017424 0.392E-04 14967.9485 480 -263.551717 0.233E-03 0.670825 0.147E-02 0.017424 0.391E-04 14974.7406 481 -263.551707 0.232E-03 0.670757 0.147E-02 0.017422 0.391E-04 14995.0712 482 -263.551708 0.232E-03 0.670766 0.147E-02 0.017422 0.390E-04 15005.4992 483 -263.551690 0.232E-03 0.670641 0.147E-02 0.017420 0.390E-04 15024.5243 485 -263.551673 0.232E-03 0.670550 0.147E-02 0.017417 0.389E-04 15054.9266 487 -263.551668 0.231E-03 0.670516 0.146E-02 0.017416 0.388E-04 15073.8904 489 -263.551641 0.230E-03 0.670270 0.146E-02 0.017413 0.387E-04 15105.1820 490 -263.551637 0.230E-03 0.670259 0.145E-02 0.017412 0.386E-04 15118.6800 491 -263.551637 0.229E-03 0.670265 0.145E-02 0.017412 0.386E-04 15122.0359 492 -263.551633 0.229E-03 0.670281 0.145E-02 0.017411 0.385E-04 15141.9122 493 -263.551616 0.229E-03 0.670182 0.145E-02 0.017408 0.385E-04 15160.1822 494 -263.551623 0.229E-03 0.670211 0.144E-02 0.017409 0.385E-04 15176.0366 496 -263.551591 0.229E-03 0.670010 0.145E-02 0.017404 0.385E-04 15201.3234 497 -263.551581 0.229E-03 0.669958 0.144E-02 0.017402 0.385E-04 15220.1400 501 -263.551578 0.227E-03 0.669946 0.143E-02 0.017401 0.382E-04 15224.7100 502 -263.551581 0.227E-03 0.669962 0.143E-02 0.017402 0.381E-04 15240.1898 503 -263.551593 0.226E-03 0.670051 0.143E-02 0.017404 0.381E-04 15254.8837 504 -263.551600 0.226E-03 0.670103 0.143E-02 0.017404 0.380E-04 15266.5947 505 -263.551612 0.226E-03 0.670175 0.143E-02 0.017406 0.380E-04 15269.3518 507 -263.551639 0.227E-03 0.670334 0.143E-02 0.017411 0.381E-04 15290.3084 509 -263.551675 0.227E-03 0.670529 0.143E-02 0.017418 0.383E-04 15299.3292 511 -263.551689 0.227E-03 0.670614 0.143E-02 0.017420 0.382E-04 15318.7206 513 -263.551696 0.227E-03 0.670676 0.143E-02 0.017421 0.381E-04 15342.3291 516 -263.551658 0.225E-03 0.670397 0.142E-02 0.017415 0.378E-04 15351.2663 517 -263.551650 0.225E-03 0.670355 0.142E-02 0.017414 0.378E-04 15357.4482 518 -263.551646 0.224E-03 0.670334 0.142E-02 0.017413 0.377E-04 15367.5303 519 -263.551630 0.224E-03 0.670236 0.142E-02 0.017410 0.378E-04 15387.0187 520 -263.551629 0.224E-03 0.670236 0.141E-02 0.017410 0.377E-04 15397.6756 521 -263.551617 0.224E-03 0.670171 0.141E-02 0.017408 0.377E-04 15406.6848 522 -263.551641 0.225E-03 0.670334 0.142E-02 0.017412 0.378E-04 15413.8504 523 -263.551630 0.224E-03 0.670271 0.142E-02 0.017410 0.378E-04 15416.3678 525 -263.551635 0.224E-03 0.670313 0.141E-02 0.017410 0.376E-04 15435.7095 526 -263.551621 0.224E-03 0.670218 0.141E-02 0.017408 0.376E-04 15439.9386 528 -263.551626 0.223E-03 0.670228 0.141E-02 0.017410 0.375E-04 15455.7519 530 -263.551616 0.222E-03 0.670170 0.140E-02 0.017408 0.374E-04 15466.1295 531 -263.551616 0.222E-03 0.670158 0.140E-02 0.017408 0.373E-04 15489.5350 532 -263.551600 0.222E-03 0.670069 0.140E-02 0.017405 0.373E-04 15499.0077 533 -263.551593 0.222E-03 0.670013 0.140E-02 0.017404 0.373E-04 15504.9365 534 -263.551593 0.221E-03 0.670002 0.140E-02 0.017405 0.372E-04 15513.8589 535 -263.551588 0.221E-03 0.669963 0.140E-02 0.017404 0.372E-04 15533.7267 536 -263.551578 0.221E-03 0.669897 0.140E-02 0.017402 0.371E-04 15544.0849 537 -263.551583 0.220E-03 0.669924 0.139E-02 0.017404 0.371E-04 15547.9109 539 -263.551560 0.220E-03 0.669786 0.139E-02 0.017399 0.371E-04 15563.3530 541 -263.551568 0.220E-03 0.669836 0.139E-02 0.017401 0.370E-04 15587.5795 542 -263.551560 0.220E-03 0.669788 0.139E-02 0.017399 0.369E-04 15596.2751 544 -263.551545 0.219E-03 0.669687 0.138E-02 0.017397 0.368E-04 15612.6931 545 -263.551534 0.219E-03 0.669616 0.138E-02 0.017395 0.368E-04 15636.9613 547 -263.551555 0.219E-03 0.669755 0.138E-02 0.017399 0.368E-04 15645.3833 548 -263.551549 0.219E-03 0.669721 0.138E-02 0.017397 0.368E-04 15661.9726 551 -263.551550 0.218E-03 0.669742 0.138E-02 0.017397 0.366E-04 15679.4180 552 -263.551543 0.217E-03 0.669687 0.137E-02 0.017396 0.365E-04 15692.3942 553 -263.551537 0.216E-03 0.669607 0.136E-02 0.017396 0.363E-04 15712.5396 556 -263.551545 0.215E-03 0.669608 0.135E-02 0.017399 0.362E-04 15732.9319 557 -263.551532 0.215E-03 0.669530 0.135E-02 0.017397 0.362E-04 15750.0500 558 -263.551535 0.214E-03 0.669569 0.135E-02 0.017397 0.361E-04 15761.1625 559 -263.551531 0.214E-03 0.669526 0.135E-02 0.017396 0.361E-04 15781.9209 560 -263.551531 0.213E-03 0.669520 0.135E-02 0.017396 0.360E-04 15791.9823 562 -263.551526 0.213E-03 0.669477 0.134E-02 0.017396 0.359E-04 15808.4021 563 -263.551545 0.213E-03 0.669584 0.134E-02 0.017399 0.360E-04 15826.1639 564 -263.551552 0.213E-03 0.669614 0.134E-02 0.017401 0.360E-04 15845.6955 565 -263.551539 0.213E-03 0.669530 0.134E-02 0.017399 0.359E-04 15857.2799 567 -263.551533 0.212E-03 0.669457 0.134E-02 0.017398 0.358E-04 15880.0519 568 -263.551535 0.212E-03 0.669472 0.134E-02 0.017399 0.358E-04 15898.7408 569 -263.551549 0.212E-03 0.669571 0.134E-02 0.017401 0.357E-04 15912.0717 571 -263.551554 0.212E-03 0.669589 0.134E-02 0.017402 0.357E-04 15929.2977 573 -263.551546 0.212E-03 0.669555 0.133E-02 0.017400 0.357E-04 15948.3600 574 -263.551557 0.212E-03 0.669625 0.133E-02 0.017402 0.356E-04 15969.5970 576 -263.551554 0.211E-03 0.669625 0.133E-02 0.017401 0.355E-04 15972.6513 577 -263.551550 0.211E-03 0.669609 0.133E-02 0.017400 0.355E-04 15974.4308 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.739984019134537E-002 ------- .. >>>>> [ RES MEM : 10.368519 GB ] [ VIRT MEM : 22.605751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25558.642548 s ] [ CPU TIME: 3218145.140792 s ] <<<<< .. * Number of generators 10485740 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 10.241535 GB ] [ VIRT MEM : 22.478760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25558.899797 s ] [ CPU TIME: 3218145.397866 s ] <<<<< .. * Number of selectors 10485740 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8816971783383196 Summary at N_det = 10485760 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.44564806 # PT2 -0.10590169 0.00021058 # rPT2 -0.10409053 0.00020697 # # E+PT2 -263.55154975 0.00021058 # E+rPT2 -263.54973859 0.00020697 # ============ ============================= N_det = 10485760 N_states = 1 * State 1 < S^2 > = 6.530178268560391E-003 E = -263.445648058816 Variance = 0.669609108132109 +/- 1.327927931147150E-003 PT norm = 0.131908453828196 +/- 1.344903604778521E-004 PT2 = -0.105901687432563 +/- 2.105752470953853E-004 rPT2 = -0.104090528864882 +/- 2.069739337247997E-004 E+PT2 = -263.551549746249 +/- 2.105752470953853E-004 E+rPT2 = -263.549738587681 +/- 2.069739337247997E-004 ----- Energy components ================= State 1 --------- Vnn = 208.270293273480 Ven = -1030.56115469544 Vee = 295.634926734038 Vecp = 0.000000000000000E+000 T = 263.210286629102 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1147 -263.58434834 -0.1202 -263.59015979 -0.1307 -263.57813443 -0.1405 -263.57513533 -0.1525 -263.57558606 -0.1726 -263.57488286 -0.2065 -263.57340745 =========== =================== * Number of unique alpha determinants 843271 * Number of unique beta determinants 842867 .. >>>>> [ RES MEM : 13.240246 GB ] [ VIRT MEM : 27.362728 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25803.800309 s ] [ CPU TIME: 3243656.455569 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) 33.80141741037369 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4456480588 0.006530 0.229E-02 1 -263.4574050184 0.006869 0.236E-03 2 -263.4576568796 0.006891 0.129E-04 3 -263.4576960907 0.006985 0.231E-05 4 -263.4577028606 0.007006 0.429E-06 5 -263.4577041241 0.006993 0.839E-07 6 -263.4577043730 0.006979 0.197E-07 7 -263.4577044346 0.006972 0.488E-08 8 -263.4577044493 0.006968 0.116E-08 9 -263.4577044528 0.006966 0.291E-09 10 -263.4577044537 0.006965 0.679E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 35.123165 GB ] [ VIRT MEM : 55.539429 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27779.209368 s ] [ CPU TIME: 3452839.899977 s ] <<<<< .. .. >>>>> [ RES MEM : 13.091858 GB ] [ VIRT MEM : 27.180035 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27781.236968 s ] [ CPU TIME: 3452842.361843 s ] <<<<< .. * Energy of state 1 -263.4577044536574 * S^2 of state 1 0.6965330205016230E-02 * Saved determinants 20971520 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 13.085968 GB ] [ VIRT MEM : 27.180664 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27895.816041 s ] [ CPU TIME: 3453808.129474 s ] <<<<< .. * Number of generators 20971467 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 12.431286 GB ] [ VIRT MEM : 24.907944 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27902.646106 s ] [ CPU TIME: 3454150.220351 s ] <<<<< .. * Number of selectors 20971467 * pt2_n_tasks_max 870 * PT2 Energy denominator -263.4577044536574 .. >>>>> [ RES MEM : 15.613010 GB ] [ VIRT MEM : 28.243717 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27913.018719 s ] [ CPU TIME: 3455161.287662 s ] <<<<< .. * Number of generators 20971467 * Number of comb teeth 100 .. >>>>> [ RES MEM : 15.613010 GB ] [ VIRT MEM : 28.243717 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27913.453111 s ] [ CPU TIME: 3455161.721857 s ] <<<<< .. * Number of selectors 20971467 * pt2_n_tasks_max 870 * Number of tasks 22724339 * Number of fragmented tasks 34369 * Number of threads for PT2 128 * Memory (Gb) 60.30091726440936 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.553224 0.749E-02 0.614963 0.509E-01 0.015384 0.112E-02 1629.1403 4 -263.556527 0.620E-02 0.638916 0.431E-01 0.015846 0.908E-03 2035.8259 5 -263.557000 0.472E-02 0.644379 0.332E-01 0.015875 0.687E-03 2440.1803 6 -263.554877 0.441E-02 0.630083 0.307E-01 0.015552 0.649E-03 2828.0767 7 -263.553818 0.385E-02 0.623420 0.266E-01 0.015383 0.572E-03 3203.2594 8 -263.553786 0.331E-02 0.622578 0.229E-01 0.015403 0.492E-03 3580.1113 9 -263.554977 0.316E-02 0.629077 0.212E-01 0.015615 0.484E-03 3958.7282 10 -263.554280 0.290E-02 0.623582 0.197E-01 0.015526 0.440E-03 4052.6774 11 -263.553788 0.266E-02 0.620707 0.180E-01 0.015439 0.407E-03 4216.3330 12 -263.554791 0.264E-02 0.626563 0.174E-01 0.015611 0.411E-03 4514.8421 13 -263.555062 0.243E-02 0.628423 0.161E-01 0.015649 0.379E-03 4743.0854 14 -263.554745 0.227E-02 0.626569 0.150E-01 0.015599 0.354E-03 5056.4880 15 -263.554519 0.213E-02 0.624936 0.141E-01 0.015561 0.332E-03 5335.8119 16 -263.554771 0.200E-02 0.625331 0.132E-01 0.015630 0.318E-03 5356.5313 17 -263.554437 0.191E-02 0.623144 0.125E-01 0.015579 0.303E-03 5515.9598 18 -263.554656 0.181E-02 0.624815 0.119E-01 0.015606 0.286E-03 5803.2859 19 -263.554998 0.175E-02 0.626816 0.115E-01 0.015663 0.277E-03 6142.9811 20 -263.554873 0.166E-02 0.626058 0.109E-01 0.015641 0.263E-03 6471.4923 21 -263.554799 0.158E-02 0.625701 0.104E-01 0.015627 0.251E-03 6519.0254 22 -263.554808 0.151E-02 0.625658 0.987E-02 0.015632 0.239E-03 6722.9945 23 -263.554498 0.147E-02 0.623749 0.962E-02 0.015582 0.234E-03 6837.0427 24 -263.554618 0.142E-02 0.624957 0.928E-02 0.015591 0.224E-03 6985.0008 25 -263.554968 0.140E-02 0.627168 0.918E-02 0.015648 0.222E-03 7116.1951 26 -263.555008 0.135E-02 0.627394 0.881E-02 0.015655 0.214E-03 7182.7594 27 -263.554905 0.130E-02 0.626870 0.849E-02 0.015637 0.206E-03 7482.8338 28 -263.554887 0.125E-02 0.626919 0.818E-02 0.015631 0.199E-03 7771.4749 29 -263.554932 0.121E-02 0.627458 0.791E-02 0.015632 0.192E-03 8067.3833 30 -263.554982 0.117E-02 0.627769 0.764E-02 0.015640 0.185E-03 8339.4660 31 -263.554764 0.115E-02 0.626351 0.753E-02 0.015605 0.183E-03 8425.8251 32 -263.554733 0.112E-02 0.625969 0.730E-02 0.015603 0.177E-03 8719.4292 33 -263.554970 0.111E-02 0.627165 0.717E-02 0.015649 0.177E-03 8809.8351 34 -263.554919 0.107E-02 0.626734 0.697E-02 0.015642 0.172E-03 9124.9964 35 -263.555214 0.109E-02 0.628564 0.703E-02 0.015691 0.175E-03 9248.6383 36 -263.555160 0.106E-02 0.628052 0.685E-02 0.015687 0.170E-03 9391.2093 37 -263.555023 0.104E-02 0.627358 0.670E-02 0.015661 0.167E-03 9483.2535 38 -263.554984 0.101E-02 0.626989 0.653E-02 0.015657 0.163E-03 9540.5162 39 -263.554921 0.986E-03 0.626658 0.636E-02 0.015645 0.159E-03 9638.4247 40 -263.554757 0.975E-03 0.625819 0.626E-02 0.015613 0.158E-03 9756.5101 41 -263.554592 0.966E-03 0.624877 0.618E-02 0.015583 0.157E-03 10014.6486 42 -263.554706 0.949E-03 0.625255 0.604E-02 0.015609 0.156E-03 10295.9171 43 -263.554660 0.928E-03 0.625127 0.590E-02 0.015599 0.152E-03 10570.4050 44 -263.554474 0.926E-03 0.624233 0.583E-02 0.015562 0.153E-03 10592.5060 45 -263.554426 0.905E-03 0.623924 0.571E-02 0.015555 0.150E-03 10742.4986 46 -263.554342 0.889E-03 0.623283 0.562E-02 0.015543 0.147E-03 10797.3487 47 -263.554337 0.870E-03 0.623341 0.550E-02 0.015543 0.144E-03 11063.5561 48 -263.554357 0.854E-03 0.623609 0.540E-02 0.015542 0.141E-03 11173.8100 49 -263.554143 0.863E-03 0.622340 0.544E-02 0.015506 0.143E-03 11223.7713 50 -263.554067 0.849E-03 0.621876 0.535E-02 0.015494 0.140E-03 11419.2032 51 -263.554044 0.832E-03 0.621664 0.525E-02 0.015491 0.138E-03 11565.7178 52 -263.554084 0.817E-03 0.621794 0.515E-02 0.015500 0.135E-03 11669.9722 53 -263.554214 0.812E-03 0.622788 0.515E-02 0.015518 0.134E-03 11727.6265 54 -263.554186 0.799E-03 0.622534 0.506E-02 0.015516 0.132E-03 11857.8247 55 -263.554205 0.784E-03 0.622923 0.499E-02 0.015513 0.129E-03 11933.0197 56 -263.554115 0.776E-03 0.622333 0.493E-02 0.015498 0.128E-03 11979.0288 57 -263.554273 0.778E-03 0.623539 0.499E-02 0.015519 0.127E-03 11993.5877 58 -263.554332 0.767E-03 0.623890 0.492E-02 0.015529 0.125E-03 12150.5915 59 -263.554148 0.776E-03 0.622752 0.497E-02 0.015498 0.127E-03 12180.6073 60 -263.554040 0.770E-03 0.622355 0.490E-02 0.015475 0.127E-03 12270.4547 61 -263.554007 0.757E-03 0.622169 0.480E-02 0.015469 0.125E-03 12338.9272 62 -263.554124 0.754E-03 0.622836 0.477E-02 0.015490 0.125E-03 12412.5713 63 -263.554067 0.744E-03 0.622508 0.471E-02 0.015480 0.123E-03 12570.7678 64 -263.553959 0.740E-03 0.621840 0.468E-02 0.015462 0.122E-03 12625.0881 65 -263.554041 0.733E-03 0.622454 0.465E-02 0.015473 0.121E-03 12670.7246 67 -263.553915 0.718E-03 0.621919 0.454E-02 0.015446 0.119E-03 12768.4501 68 -263.553960 0.709E-03 0.622239 0.449E-02 0.015452 0.117E-03 12859.3602 69 -263.554081 0.709E-03 0.622946 0.448E-02 0.015472 0.118E-03 12982.7332 70 -263.554061 0.699E-03 0.623000 0.441E-02 0.015465 0.116E-03 13006.5128 71 -263.553942 0.699E-03 0.622253 0.442E-02 0.015447 0.116E-03 13189.0825 72 -263.554007 0.692E-03 0.622742 0.438E-02 0.015456 0.114E-03 13233.1653 73 -263.553986 0.683E-03 0.622365 0.434E-02 0.015458 0.113E-03 13263.0449 74 -263.554054 0.677E-03 0.622689 0.429E-02 0.015472 0.112E-03 13458.9780 75 -263.554039 0.668E-03 0.622520 0.424E-02 0.015472 0.111E-03 13507.9023 76 -263.554103 0.662E-03 0.622777 0.419E-02 0.015486 0.110E-03 13601.2750 77 -263.554053 0.656E-03 0.622417 0.415E-02 0.015479 0.109E-03 13755.8348 78 -263.554159 0.656E-03 0.623042 0.414E-02 0.015498 0.109E-03 13856.2043 79 -263.554150 0.647E-03 0.622922 0.409E-02 0.015498 0.108E-03 13892.0258 80 -263.554172 0.638E-03 0.623157 0.405E-02 0.015499 0.106E-03 14086.1884 81 -263.554214 0.632E-03 0.623527 0.401E-02 0.015504 0.105E-03 14131.4406 82 -263.554277 0.627E-03 0.623962 0.399E-02 0.015513 0.104E-03 14223.4924 83 -263.554283 0.620E-03 0.624069 0.394E-02 0.015512 0.103E-03 14264.6372 84 -263.554192 0.619E-03 0.623504 0.393E-02 0.015497 0.103E-03 14352.7097 85 -263.554144 0.614E-03 0.623198 0.390E-02 0.015490 0.102E-03 14411.6604 86 -263.554131 0.607E-03 0.623129 0.385E-02 0.015487 0.100E-03 14546.4135 87 -263.554171 0.601E-03 0.623391 0.382E-02 0.015493 0.994E-04 14652.0296 88 -263.554190 0.594E-03 0.623611 0.378E-02 0.015495 0.983E-04 14661.2590 89 -263.554086 0.597E-03 0.622936 0.380E-02 0.015478 0.987E-04 14737.0538 90 -263.554176 0.596E-03 0.623648 0.381E-02 0.015488 0.982E-04 14776.5669 91 -263.554194 0.590E-03 0.623806 0.377E-02 0.015490 0.971E-04 14942.9219 92 -263.554134 0.587E-03 0.623383 0.376E-02 0.015481 0.965E-04 15019.6658 93 -263.554263 0.594E-03 0.623987 0.376E-02 0.015507 0.989E-04 15081.1088 94 -263.554149 0.599E-03 0.623192 0.381E-02 0.015490 0.993E-04 15113.5015 95 -263.554203 0.595E-03 0.623573 0.379E-02 0.015498 0.986E-04 15158.0796 96 -263.554168 0.590E-03 0.623405 0.375E-02 0.015491 0.979E-04 15223.5488 97 -263.554165 0.584E-03 0.623384 0.371E-02 0.015490 0.969E-04 15341.6448 98 -263.554228 0.581E-03 0.623892 0.371E-02 0.015498 0.962E-04 15394.1561 99 -263.554319 0.582E-03 0.624365 0.370E-02 0.015516 0.965E-04 15405.6177 100 -263.554349 0.577E-03 0.624662 0.368E-02 0.015518 0.956E-04 15456.2716 101 -263.554273 0.576E-03 0.624152 0.368E-02 0.015507 0.954E-04 15502.5284 102 -263.554195 0.576E-03 0.623665 0.367E-02 0.015493 0.954E-04 15519.6718 103 -263.554200 0.570E-03 0.623696 0.364E-02 0.015494 0.945E-04 15639.0114 104 -263.554107 0.573E-03 0.623038 0.366E-02 0.015481 0.945E-04 15801.9092 105 -263.554084 0.568E-03 0.622799 0.364E-02 0.015479 0.936E-04 15919.3268 106 -263.554076 0.562E-03 0.622836 0.360E-02 0.015476 0.928E-04 15933.2401 107 -263.554078 0.557E-03 0.622871 0.357E-02 0.015475 0.919E-04 15983.8233 108 -263.554091 0.552E-03 0.622895 0.353E-02 0.015479 0.911E-04 16000.8776 109 -263.554152 0.550E-03 0.623270 0.351E-02 0.015489 0.910E-04 16051.4748 110 -263.554065 0.552E-03 0.622653 0.354E-02 0.015476 0.911E-04 16104.5855 111 -263.554106 0.549E-03 0.622909 0.351E-02 0.015483 0.905E-04 16188.6218 112 -263.554088 0.544E-03 0.622874 0.348E-02 0.015478 0.898E-04 16235.8507 113 -263.554079 0.539E-03 0.622812 0.345E-02 0.015477 0.890E-04 16324.9457 114 -263.554101 0.535E-03 0.622936 0.342E-02 0.015481 0.883E-04 16426.6622 115 -263.554036 0.534E-03 0.622512 0.342E-02 0.015470 0.881E-04 16512.4854 116 -263.554113 0.535E-03 0.623084 0.344E-02 0.015481 0.880E-04 16514.9301 117 -263.554241 0.546E-03 0.623860 0.350E-02 0.015502 0.898E-04 16552.8041 118 -263.554272 0.542E-03 0.624006 0.347E-02 0.015509 0.893E-04 16602.4321 119 -263.554338 0.542E-03 0.624371 0.346E-02 0.015521 0.893E-04 16639.8166 120 -263.554282 0.540E-03 0.624052 0.345E-02 0.015511 0.892E-04 16780.3898 121 -263.554336 0.538E-03 0.624402 0.344E-02 0.015520 0.889E-04 16801.4008 122 -263.554365 0.534E-03 0.624744 0.342E-02 0.015521 0.879E-04 16870.0180 123 -263.554342 0.530E-03 0.624546 0.340E-02 0.015519 0.872E-04 17004.0297 124 -263.554366 0.526E-03 0.624549 0.337E-02 0.015527 0.869E-04 17138.0848 125 -263.554347 0.522E-03 0.624384 0.335E-02 0.015525 0.862E-04 17234.9823 126 -263.554363 0.518E-03 0.624421 0.332E-02 0.015529 0.856E-04 17310.3308 127 -263.554301 0.518E-03 0.624001 0.332E-02 0.015520 0.854E-04 17359.4852 128 -263.554291 0.514E-03 0.623919 0.329E-02 0.015519 0.847E-04 17448.8163 129 -263.554284 0.510E-03 0.623892 0.327E-02 0.015517 0.841E-04 17509.6109 131 -263.554315 0.503E-03 0.624220 0.323E-02 0.015519 0.828E-04 17582.9112 132 -263.554311 0.499E-03 0.624209 0.321E-02 0.015518 0.822E-04 17633.9352 133 -263.554285 0.496E-03 0.624050 0.319E-02 0.015513 0.817E-04 17648.9940 134 -263.554320 0.493E-03 0.624304 0.317E-02 0.015518 0.813E-04 17743.8448 135 -263.554344 0.490E-03 0.624502 0.315E-02 0.015522 0.807E-04 17798.0694 136 -263.554333 0.486E-03 0.624414 0.313E-02 0.015520 0.802E-04 17838.5925 137 -263.554330 0.483E-03 0.624527 0.311E-02 0.015517 0.796E-04 17944.7794 138 -263.554304 0.480E-03 0.624409 0.309E-02 0.015512 0.792E-04 18007.6916 139 -263.554231 0.482E-03 0.623924 0.310E-02 0.015501 0.795E-04 18056.5839 140 -263.554199 0.480E-03 0.623788 0.309E-02 0.015494 0.791E-04 18069.5346 141 -263.554191 0.476E-03 0.623738 0.306E-02 0.015493 0.786E-04 18121.3279 142 -263.554185 0.473E-03 0.623716 0.304E-02 0.015492 0.780E-04 18178.9066 143 -263.554126 0.473E-03 0.623413 0.304E-02 0.015481 0.783E-04 18298.9243 144 -263.554150 0.468E-03 0.623611 0.300E-02 0.015483 0.776E-04 18356.9174 145 -263.554144 0.465E-03 0.623591 0.298E-02 0.015481 0.770E-04 18395.3229 146 -263.554156 0.462E-03 0.623647 0.296E-02 0.015484 0.765E-04 18443.2894 147 -263.554122 0.460E-03 0.623505 0.294E-02 0.015477 0.763E-04 18547.5130 148 -263.554179 0.461E-03 0.623829 0.294E-02 0.015487 0.765E-04 18588.9461 149 -263.554207 0.458E-03 0.624019 0.293E-02 0.015491 0.761E-04 18687.5737 150 -263.554197 0.456E-03 0.623972 0.291E-02 0.015489 0.757E-04 18714.7594 151 -263.554194 0.452E-03 0.623934 0.289E-02 0.015489 0.752E-04 18776.7558 152 -263.554226 0.451E-03 0.624168 0.288E-02 0.015494 0.748E-04 18859.6091 153 -263.554188 0.449E-03 0.623947 0.287E-02 0.015487 0.746E-04 18939.8361 154 -263.554225 0.448E-03 0.624121 0.286E-02 0.015495 0.742E-04 19022.4499 155 -263.554270 0.447E-03 0.624387 0.286E-02 0.015503 0.742E-04 19082.7254 156 -263.554286 0.444E-03 0.624503 0.284E-02 0.015505 0.737E-04 19139.6063 157 -263.554230 0.445E-03 0.624134 0.285E-02 0.015496 0.738E-04 19195.7268 158 -263.554230 0.442E-03 0.624128 0.283E-02 0.015496 0.733E-04 19252.3645 159 -263.554261 0.441E-03 0.624287 0.282E-02 0.015502 0.731E-04 19298.8536 160 -263.554246 0.438E-03 0.624133 0.280E-02 0.015501 0.727E-04 19343.4207 161 -263.554246 0.435E-03 0.624112 0.279E-02 0.015502 0.722E-04 19378.1083 162 -263.554179 0.438E-03 0.623747 0.279E-02 0.015490 0.728E-04 19431.5888 163 -263.554182 0.435E-03 0.623764 0.278E-02 0.015490 0.724E-04 19500.4816 164 -263.554175 0.432E-03 0.623771 0.276E-02 0.015488 0.719E-04 19514.7475 165 -263.554132 0.432E-03 0.623480 0.276E-02 0.015482 0.718E-04 19596.9341 166 -263.554113 0.430E-03 0.623355 0.274E-02 0.015479 0.714E-04 19609.1032 167 -263.554072 0.428E-03 0.623136 0.273E-02 0.015472 0.711E-04 19659.5035 168 -263.554063 0.425E-03 0.623085 0.271E-02 0.015470 0.707E-04 19713.9280 169 -263.554053 0.423E-03 0.623039 0.270E-02 0.015468 0.703E-04 19787.4992 170 -263.554102 0.423E-03 0.623333 0.270E-02 0.015476 0.704E-04 19855.4208 171 -263.554046 0.425E-03 0.622969 0.271E-02 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0.619640 0.140E-02 0.015376 0.368E-04 29755.0705 591 -263.553494 0.221E-03 0.619631 0.140E-02 0.015375 0.367E-04 29774.4556 592 -263.553495 0.220E-03 0.619641 0.140E-02 0.015375 0.367E-04 29795.3425 593 -263.553504 0.220E-03 0.619689 0.140E-02 0.015376 0.366E-04 29823.4548 594 -263.553504 0.220E-03 0.619696 0.140E-02 0.015376 0.366E-04 29843.6802 595 -263.553505 0.219E-03 0.619704 0.139E-02 0.015376 0.365E-04 29876.8544 596 -263.553505 0.219E-03 0.619714 0.139E-02 0.015376 0.365E-04 29880.4495 597 -263.553495 0.219E-03 0.619638 0.139E-02 0.015375 0.364E-04 29883.9848 599 -263.553489 0.219E-03 0.619599 0.139E-02 0.015374 0.364E-04 29911.6662 600 -263.553487 0.218E-03 0.619601 0.139E-02 0.015373 0.364E-04 29921.7007 601 -263.553481 0.218E-03 0.619571 0.139E-02 0.015372 0.363E-04 29952.6109 602 -263.553492 0.218E-03 0.619652 0.139E-02 0.015374 0.363E-04 29975.8450 604 -263.553507 0.218E-03 0.619753 0.139E-02 0.015376 0.362E-04 29999.8585 606 -263.553506 0.217E-03 0.619751 0.138E-02 0.015376 0.361E-04 30021.0062 607 -263.553501 0.217E-03 0.619722 0.138E-02 0.015375 0.361E-04 30057.0344 608 -263.553508 0.217E-03 0.619778 0.138E-02 0.015376 0.360E-04 30089.7715 609 -263.553515 0.216E-03 0.619844 0.138E-02 0.015376 0.360E-04 30100.2815 610 -263.553510 0.216E-03 0.619811 0.138E-02 0.015375 0.359E-04 30109.5047 611 -263.553508 0.216E-03 0.619806 0.137E-02 0.015375 0.359E-04 30131.9811 612 -263.553497 0.216E-03 0.619750 0.137E-02 0.015373 0.359E-04 30154.4171 614 -263.553499 0.215E-03 0.619763 0.137E-02 0.015373 0.358E-04 30175.6054 615 -263.553498 0.215E-03 0.619755 0.137E-02 0.015373 0.358E-04 30186.8067 616 -263.553495 0.214E-03 0.619735 0.137E-02 0.015373 0.357E-04 30198.8332 617 -263.553482 0.213E-03 0.619678 0.135E-02 0.015370 0.354E-04 30220.4898 618 -263.553492 0.213E-03 0.619731 0.135E-02 0.015372 0.354E-04 30243.1386 619 -263.553488 0.212E-03 0.619706 0.135E-02 0.015371 0.354E-04 30276.0133 620 -263.553488 0.212E-03 0.619703 0.135E-02 0.015371 0.353E-04 30288.0783 622 -263.553475 0.212E-03 0.619615 0.135E-02 0.015369 0.353E-04 30309.9840 623 -263.553467 0.212E-03 0.619564 0.135E-02 0.015368 0.352E-04 30340.5344 624 -263.553478 0.212E-03 0.619626 0.135E-02 0.015370 0.352E-04 30350.5856 625 -263.553474 0.211E-03 0.619600 0.134E-02 0.015369 0.352E-04 30377.0066 626 -263.553468 0.211E-03 0.619574 0.134E-02 0.015368 0.351E-04 30398.8692 627 -263.553462 0.211E-03 0.619543 0.134E-02 0.015367 0.351E-04 30429.8018 629 -263.553457 0.210E-03 0.619491 0.134E-02 0.015366 0.350E-04 30438.5640 630 -263.553461 0.210E-03 0.619509 0.134E-02 0.015367 0.350E-04 30471.5716 632 -263.553468 0.209E-03 0.619557 0.133E-02 0.015368 0.349E-04 30488.8439 633 -263.553455 0.210E-03 0.619491 0.133E-02 0.015366 0.349E-04 30511.1557 634 -263.553456 0.209E-03 0.619481 0.133E-02 0.015366 0.349E-04 30527.7661 635 -263.553460 0.209E-03 0.619509 0.133E-02 0.015367 0.348E-04 30541.2053 637 -263.553469 0.209E-03 0.619548 0.133E-02 0.015369 0.348E-04 30554.8640 638 -263.553468 0.208E-03 0.619552 0.132E-02 0.015369 0.348E-04 30591.8256 639 -263.553467 0.208E-03 0.619562 0.132E-02 0.015368 0.347E-04 30618.1046 640 -263.553478 0.208E-03 0.619635 0.132E-02 0.015370 0.347E-04 30645.4882 641 -263.553470 0.208E-03 0.619575 0.132E-02 0.015369 0.347E-04 30647.7885 642 -263.553471 0.208E-03 0.619573 0.132E-02 0.015369 0.346E-04 30666.6387 643 -263.553486 0.208E-03 0.619670 0.132E-02 0.015371 0.347E-04 30680.6404 644 -263.553492 0.208E-03 0.619696 0.132E-02 0.015373 0.346E-04 30701.5126 645 -263.553486 0.207E-03 0.619661 0.132E-02 0.015372 0.346E-04 30706.5833 646 -263.553489 0.207E-03 0.619666 0.131E-02 0.015373 0.346E-04 30737.5670 648 -263.553481 0.207E-03 0.619607 0.131E-02 0.015372 0.345E-04 30756.2976 651 -263.553501 0.206E-03 0.619752 0.131E-02 0.015374 0.344E-04 30782.3782 653 -263.553498 0.205E-03 0.619719 0.131E-02 0.015374 0.343E-04 30795.1254 656 -263.553476 0.205E-03 0.619583 0.130E-02 0.015371 0.342E-04 30826.7263 657 -263.553478 0.205E-03 0.619597 0.130E-02 0.015371 0.341E-04 30860.3579 658 -263.553474 0.204E-03 0.619597 0.130E-02 0.015370 0.341E-04 30871.9715 659 -263.553488 0.205E-03 0.619703 0.130E-02 0.015372 0.341E-04 30886.8943 660 -263.553477 0.204E-03 0.619700 0.130E-02 0.015368 0.341E-04 30892.1226 661 -263.553494 0.205E-03 0.619813 0.130E-02 0.015371 0.342E-04 30912.0393 662 -263.553492 0.205E-03 0.619789 0.130E-02 0.015371 0.341E-04 30916.1051 663 -263.553488 0.204E-03 0.619777 0.130E-02 0.015370 0.341E-04 30932.5460 664 -263.553499 0.204E-03 0.619840 0.130E-02 0.015372 0.341E-04 30960.2232 665 -263.553506 0.204E-03 0.619879 0.129E-02 0.015373 0.341E-04 30977.3563 666 -263.553500 0.204E-03 0.619826 0.129E-02 0.015373 0.340E-04 30988.0486 668 -263.553500 0.203E-03 0.619852 0.129E-02 0.015372 0.339E-04 30999.0370 669 -263.553504 0.203E-03 0.619885 0.129E-02 0.015373 0.339E-04 31022.9427 670 -263.553502 0.203E-03 0.619855 0.129E-02 0.015373 0.338E-04 31049.0251 672 -263.553485 0.202E-03 0.619741 0.129E-02 0.015370 0.338E-04 31067.2202 673 -263.553476 0.202E-03 0.619680 0.128E-02 0.015369 0.337E-04 31076.7436 674 -263.553481 0.202E-03 0.619727 0.128E-02 0.015369 0.337E-04 31087.2751 675 -263.553486 0.202E-03 0.619747 0.128E-02 0.015370 0.337E-04 31091.2531 677 -263.553487 0.202E-03 0.619743 0.128E-02 0.015371 0.336E-04 31110.7783 678 -263.553479 0.201E-03 0.619701 0.128E-02 0.015369 0.336E-04 31137.5624 679 -263.553476 0.201E-03 0.619684 0.128E-02 0.015369 0.335E-04 31165.3610 681 -263.553472 0.201E-03 0.619682 0.127E-02 0.015367 0.335E-04 31179.0456 682 -263.553465 0.200E-03 0.619648 0.127E-02 0.015366 0.334E-04 31227.5334 683 -263.553479 0.201E-03 0.619735 0.127E-02 0.015368 0.335E-04 31244.4671 684 -263.553479 0.200E-03 0.619746 0.127E-02 0.015368 0.334E-04 31268.2420 685 -263.553478 0.200E-03 0.619746 0.127E-02 0.015368 0.334E-04 31318.0707 687 -263.553460 0.200E-03 0.619628 0.127E-02 0.015365 0.333E-04 31332.2738 689 -263.553463 0.199E-03 0.619630 0.126E-02 0.015366 0.333E-04 31341.7704 690 -263.553472 0.199E-03 0.619671 0.126E-02 0.015368 0.333E-04 31356.1788 692 -263.553483 0.199E-03 0.619753 0.126E-02 0.015369 0.332E-04 31386.1899 694 -263.553468 0.199E-03 0.619668 0.126E-02 0.015367 0.332E-04 31408.2468 695 -263.553463 0.198E-03 0.619641 0.126E-02 0.015366 0.331E-04 31421.1387 696 -263.553456 0.198E-03 0.619594 0.126E-02 0.015365 0.331E-04 31445.7516 700 -263.553445 0.197E-03 0.619534 0.125E-02 0.015363 0.329E-04 31485.4532 701 -263.553441 0.197E-03 0.619507 0.125E-02 0.015362 0.329E-04 31510.0532 704 -263.553441 0.197E-03 0.619491 0.125E-02 0.015362 0.328E-04 31521.5470 705 -263.553441 0.196E-03 0.619484 0.125E-02 0.015362 0.328E-04 31534.4816 707 -263.553451 0.197E-03 0.619577 0.125E-02 0.015363 0.328E-04 31561.8308 708 -263.553444 0.197E-03 0.619530 0.125E-02 0.015362 0.328E-04 31575.1317 709 -263.553435 0.197E-03 0.619473 0.125E-02 0.015361 0.328E-04 31600.2077 710 -263.553435 0.196E-03 0.619472 0.125E-02 0.015361 0.327E-04 31623.6132 711 -263.553423 0.196E-03 0.619396 0.125E-02 0.015359 0.327E-04 31625.1380 712 -263.553435 0.197E-03 0.619472 0.125E-02 0.015361 0.327E-04 31649.8153 713 -263.553436 0.196E-03 0.619482 0.125E-02 0.015361 0.327E-04 31676.4105 714 -263.553438 0.196E-03 0.619490 0.124E-02 0.015361 0.326E-04 31687.7144 715 -263.553444 0.196E-03 0.619531 0.124E-02 0.015362 0.326E-04 31698.7557 716 -263.553453 0.196E-03 0.619585 0.124E-02 0.015364 0.326E-04 31711.7443 718 -263.553450 0.195E-03 0.619582 0.124E-02 0.015363 0.325E-04 31756.5290 719 -263.553461 0.195E-03 0.619649 0.124E-02 0.015365 0.325E-04 31777.2229 720 -263.553462 0.195E-03 0.619661 0.124E-02 0.015365 0.325E-04 31801.1243 724 -263.553454 0.194E-03 0.619624 0.123E-02 0.015363 0.323E-04 31830.5124 726 -263.553449 0.194E-03 0.619593 0.123E-02 0.015362 0.323E-04 31856.8569 728 -263.553464 0.194E-03 0.619688 0.123E-02 0.015365 0.322E-04 31863.2394 733 -263.553432 0.193E-03 0.619455 0.123E-02 0.015360 0.321E-04 31876.9678 734 -263.553427 0.193E-03 0.619435 0.122E-02 0.015359 0.321E-04 31891.1779 735 -263.553435 0.193E-03 0.619467 0.122E-02 0.015361 0.321E-04 31930.1062 736 -263.553428 0.192E-03 0.619435 0.122E-02 0.015359 0.320E-04 31933.6502 737 -263.553431 0.192E-03 0.619471 0.122E-02 0.015360 0.320E-04 31936.5672 738 -263.553419 0.192E-03 0.619385 0.122E-02 0.015358 0.320E-04 31951.8930 739 -263.553416 0.192E-03 0.619366 0.122E-02 0.015357 0.320E-04 31975.5762 740 -263.553407 0.192E-03 0.619296 0.122E-02 0.015356 0.319E-04 31978.8969 741 -263.553403 0.192E-03 0.619270 0.122E-02 0.015356 0.319E-04 32008.8641 742 -263.553406 0.192E-03 0.619293 0.122E-02 0.015356 0.319E-04 32023.4533 743 -263.553409 0.191E-03 0.619314 0.122E-02 0.015356 0.318E-04 32040.8144 744 -263.553418 0.191E-03 0.619361 0.122E-02 0.015358 0.318E-04 32085.9839 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.535752359626867E-002 ------- .. >>>>> [ RES MEM : 21.873444 GB ] [ VIRT MEM : 35.469776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60091.645026 s ] [ CPU TIME: 7543425.568843 s ] <<<<< .. * Number of generators 20971467 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 21.873444 GB ] [ VIRT MEM : 35.469776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60092.130728 s ] [ CPU TIME: 7543426.054381 s ] <<<<< .. * Number of selectors 20971467 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8931354551753400 Summary at N_det = 20971520 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.45770445 # PT2 -0.09571244 0.00019100 # rPT2 -0.09426476 0.00018811 # # E+PT2 -263.55341689 0.00019100 # E+rPT2 -263.55196922 0.00018811 # ============ ============================= N_det = 20971520 N_states = 1 * State 1 < S^2 > = 6.965330205016230E-003 E = -263.457704453657 Variance = 0.619371421377416 +/- 1.214344624736553E-003 PT norm = 0.123925475977576 +/- 1.282249528683700E-004 PT2 = -9.571243626844533E-002 +/- 1.910022426970886E-004 rPT2 = -9.426476294718723E-002 +/- 1.881132884312342E-004 E+PT2 = -263.553416889926 +/- 1.910022426970886E-004 E+rPT2 = -263.551969216605 +/- 1.881132884312342E-004 ----- Energy components ================= State 1 --------- Vnn = 208.270293273480 Ven = -1030.58060527061 Vee = 295.614891344830 Vecp = 0.000000000000000E+000 T = 263.237716198639 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1041 -263.57336905 -0.1147 -263.57878910 -0.1202 -263.58314516 -0.1307 -263.57826621 -0.1405 -263.57627304 -0.1525 -263.57629784 -0.1726 -263.57554926 =========== =================== * Number of unique alpha determinants 1406405 * Number of unique beta determinants 1405698 .. >>>>> [ RES MEM : 24.104549 GB ] [ VIRT MEM : 40.443981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60958.772429 s ] [ CPU TIME: 7632792.917048 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) 66.13227062672377 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4577044536 0.006965 0.228E-02 1 -263.4699067330 0.006950 0.218E-03 2 -263.4701456224 0.006946 0.142E-04 3 -263.4701852186 0.007010 0.253E-05 4 -263.4701928684 0.007021 0.551E-06 5 -263.4701945206 0.007010 0.120E-06 6 -263.4701948856 0.007000 0.327E-07 7 -263.4701949843 0.006995 0.833E-08 8 -263.4701950097 0.006992 0.207E-08 9 -263.4701950160 0.006990 0.576E-09 10 -263.4701950177 0.006989 0.157E-09 11 -263.4701950182 0.006989 0.411E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 69.750736 GB ] [ VIRT MEM : 96.818996 GB ] <<<<< .. .. >>>>> [ WALL TIME: 68719.725725 s ] [ CPU TIME: 8445747.012121 s ] <<<<< .. .. >>>>> [ RES MEM : 23.813179 GB ] [ VIRT MEM : 40.100227 GB ] <<<<< .. .. >>>>> [ WALL TIME: 68724.213537 s ] [ CPU TIME: 8445751.482227 s ] <<<<< .. * Energy of state 1 -263.4701950181502 * S^2 of state 1 0.6988613968004079E-02 * Saved determinants 41943040 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 23.804882 GB ] [ VIRT MEM : 40.100227 GB ] <<<<< .. .. >>>>> [ WALL TIME: 68983.220227 s ] [ CPU TIME: 8447623.994853 s ] <<<<< .. * Number of generators 41942962 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 22.427475 GB ] [ VIRT MEM : 35.772987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 68997.130096 s ] [ CPU TIME: 8448165.384773 s ] <<<<< .. * Number of selectors 41942962 * pt2_n_tasks_max 870 * PT2 Energy denominator -263.4701950181502 .. >>>>> [ RES MEM : 28.775463 GB ] [ VIRT MEM : 42.511105 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69019.672731 s ] [ CPU TIME: 8450290.176048 s ] <<<<< .. * Number of generators 41942962 * Number of comb teeth 100 .. >>>>> [ RES MEM : 28.775463 GB ] [ VIRT MEM : 42.511105 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69020.607337 s ] [ CPU TIME: 8450291.110401 s ] <<<<< .. * Number of selectors 41942962 * pt2_n_tasks_max 870 * Number of tasks 43711460 * Number of fragmented tasks 34867 * Number of threads for PT2 128 * Memory (Gb) 62.58763515107334 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.555083 0.220E-02 0.567992 0.161E-01 0.013213 0.339E-03 3285.0686 4 -263.556605 0.223E-02 0.575498 0.136E-01 0.013500 0.388E-03 4084.1118 5 -263.555654 0.197E-02 0.568968 0.124E-01 0.013354 0.333E-03 4835.1562 6 -263.556105 0.166E-02 0.571772 0.104E-01 0.013420 0.277E-03 5588.7908 7 -263.556652 0.150E-02 0.575717 0.966E-02 0.013498 0.246E-03 6284.1494 8 -263.555547 0.173E-02 0.569180 0.107E-01 0.013310 0.287E-03 7041.0604 9 -263.554683 0.176E-02 0.564305 0.107E-01 0.013159 0.297E-03 7774.8257 10 -263.554580 0.157E-02 0.563388 0.957E-02 0.013145 0.265E-03 7980.4538 11 -263.555319 0.161E-02 0.567878 0.978E-02 0.013266 0.270E-03 8297.6883 12 -263.555278 0.146E-02 0.567231 0.893E-02 0.013268 0.246E-03 8911.9983 13 -263.556089 0.158E-02 0.573391 0.104E-01 0.013377 0.252E-03 9348.4371 14 -263.555602 0.154E-02 0.569579 0.103E-01 0.013310 0.243E-03 9973.1032 15 -263.555518 0.144E-02 0.568678 0.964E-02 0.013305 0.226E-03 10506.1505 16 -263.555862 0.139E-02 0.571146 0.935E-02 0.013354 0.217E-03 10540.6823 17 -263.555868 0.130E-02 0.570211 0.881E-02 0.013380 0.205E-03 10805.8829 18 -263.556368 0.133E-02 0.573310 0.888E-02 0.013468 0.213E-03 11309.5246 19 -263.556369 0.125E-02 0.573573 0.839E-02 0.013462 0.201E-03 11991.6846 20 -263.555980 0.125E-02 0.570690 0.846E-02 0.013405 0.199E-03 12666.5954 21 -263.555672 0.123E-02 0.568504 0.834E-02 0.013360 0.194E-03 12795.9594 22 -263.555925 0.120E-02 0.570062 0.810E-02 0.013402 0.190E-03 13188.9306 23 -263.555890 0.114E-02 0.570126 0.774E-02 0.013389 0.182E-03 13416.5205 24 -263.556299 0.117E-02 0.573218 0.804E-02 0.013443 0.182E-03 13789.3302 25 -263.556342 0.112E-02 0.573374 0.771E-02 0.013452 0.175E-03 14062.3191 26 -263.556459 0.109E-02 0.574127 0.744E-02 0.013469 0.169E-03 14144.7909 27 -263.557280 0.134E-02 0.579134 0.880E-02 0.013606 0.214E-03 14798.3683 28 -263.557075 0.131E-02 0.577737 0.859E-02 0.013575 0.208E-03 15387.9396 29 -263.556910 0.127E-02 0.576468 0.838E-02 0.013552 0.202E-03 15984.2901 30 -263.556922 0.123E-02 0.576626 0.810E-02 0.013551 0.195E-03 16536.9955