Date: 24/10/2020 24:53:51 =============== Quantum Package =============== Git Commit: Fixed NaN bug in DIIS Git Date : Wed Sep 2 18:48:45 2020 +0200 Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 EZFIO Dir : benzene Task server running : tcp://172.28.1.114:41279 * mo_num 114 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000877 s ] [ CPU TIME: 0.122631 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.002769 s ] [ CPU TIME: 0.206472 s ] <<<<< .. * N_int 2 MO map initialized: 21487290 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.014127 s ] [ CPU TIME: 0.733001 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.022206 s ] [ CPU TIME: 1.112589 s ] <<<<< .. AO map initialized : 26357430 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.032921 s ] [ CPU TIME: 1.623757 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.036154 s ] [ CPU TIME: 1.818730 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019989 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.040650 s ] [ CPU TIME: 2.072519 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.044833 s ] [ CPU TIME: 2.326076 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.048973 s ] [ CPU TIME: 2.597122 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.050165 s ] [ CPU TIME: 2.677340 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.021694 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.127337 s ] [ CPU TIME: 7.137366 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.021832 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.131053 s ] [ CPU TIME: 7.377700 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.021858 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.142719 s ] [ CPU TIME: 8.139738 s ] <<<<< .. .. >>>>> [ RES MEM : 0.021870 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.145742 s ] [ CPU TIME: 8.340742 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.736881 0.000000 C 6.000000 -0.638158 0.368441 0.000000 C 6.000000 -0.638158 -0.368441 0.000000 C 6.000000 0.000000 -0.736881 0.000000 C 6.000000 0.638158 -0.368441 0.000000 C 6.000000 0.638158 0.368441 0.000000 H 1.000000 -1.133348 0.654339 0.000000 H 1.000000 -1.133348 -0.654339 0.000000 H 1.000000 0.000000 -1.308677 0.000000 H 1.000000 1.133348 -0.654339 0.000000 H 1.000000 1.133348 0.654339 0.000000 H 1.000000 0.000000 1.308677 0.000000 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 163.234077453613 MB Number of AO integrals : 13834782 cpu time : 614.524912000000 s wall time : 9.61759805679321 s ( x 63.8958821496956 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.180981 GB ] [ VIRT MEM : 5.309307 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.704539 s ] [ CPU TIME: 617.632839 s ] <<<<< .. Buffers : 51.06487 MB / core 2.500000 % in 6.35520601272583 s 308.676445007324 MB Molecular integrals provided: Size of MO map 302.371074676514 MB Number of MO integrals: 15432673 cpu time : 522.916112000000 s wall time : 9.34462499618530 s ( x 55.9590258799542 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 1.183071 GB ] [ VIRT MEM : 6.380733 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.023405 s ] [ CPU TIME: 1140.871091 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 1.183071 GB ] [ VIRT MEM : 6.380733 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.024993 s ] [ CPU TIME: 1140.983174 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 Read psi_coef 1 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 1.183880 GB ] [ VIRT MEM : 6.380733 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.045767 s ] [ CPU TIME: 1142.435689 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 1.183880 GB ] [ VIRT MEM : 6.380733 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.046599 s ] [ CPU TIME: 1142.494308 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 1.186901 GB ] [ VIRT MEM : 6.383720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.097659 s ] [ CPU TIME: 1146.094013 s ] <<<<< .. .. >>>>> [ RES MEM : 1.186974 GB ] [ VIRT MEM : 6.383720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.122659 s ] [ CPU TIME: 1147.827453 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 1.186974 GB ] [ VIRT MEM : 6.383720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.123435 s ] [ CPU TIME: 1147.881808 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 1.187225 GB ] [ VIRT MEM : 6.386707 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.124764 s ] [ CPU TIME: 1147.969041 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 1.201878 GB ] [ VIRT MEM : 6.410168 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.128035 s ] [ CPU TIME: 1148.187437 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 1.201878 GB ] [ VIRT MEM : 6.410168 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.128814 s ] [ CPU TIME: 1148.242427 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.201878 GB ] [ VIRT MEM : 6.410168 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.141185 s ] [ CPU TIME: 1149.106802 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 1.201878 GB ] [ VIRT MEM : 6.410168 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.141954 s ] [ CPU TIME: 1149.161049 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 2.535332 GB ] [ VIRT MEM : 8.307636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.920542 s ] [ CPU TIME: 1196.106003 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 2.535583 GB ] [ VIRT MEM : 8.307636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.931782 s ] [ CPU TIME: 1196.478710 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 2.537563 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.956818 s ] [ CPU TIME: 1197.587529 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 2.537563 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.957626 s ] [ CPU TIME: 1197.643112 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 2.537769 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.975756 s ] [ CPU TIME: 1198.882497 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 2.537769 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.985191 s ] [ CPU TIME: 1199.532908 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 2.537949 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.997076 s ] [ CPU TIME: 1200.356984 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 2.537949 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.997854 s ] [ CPU TIME: 1200.411192 s ] <<<<< .. .. >>>>> [ RES MEM : 2.537949 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.998632 s ] [ CPU TIME: 1200.465345 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 2.537949 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.999767 s ] [ CPU TIME: 1200.543889 s ] <<<<< .. .. >>>>> [ RES MEM : 2.537949 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.000124 s ] [ CPU TIME: 1200.569099 s ] <<<<< .. * Nuclear repulsion energy 385.2770194060182 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 2.537949 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.000970 s ] [ CPU TIME: 1200.627687 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 2.543060 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.009114 s ] [ CPU TIME: 1201.201217 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 2.543060 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.009885 s ] [ CPU TIME: 1201.255639 s ] <<<<< .. * Target maximum memory (GB) 170 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 2.543060 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.011242 s ] [ CPU TIME: 1201.350951 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.544395 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.013090 s ] [ CPU TIME: 1201.480537 s ] <<<<< .. * Energy of state 1 -216.8056492300813 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 2.544498 GB ] [ VIRT MEM : 8.378609 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.079208 s ] [ CPU TIME: 1206.123055 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 2.544498 GB ] [ VIRT MEM : 8.378609 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.080127 s ] [ CPU TIME: 1206.188191 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 2.544498 GB ] [ VIRT MEM : 8.381596 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.082367 s ] [ CPU TIME: 1206.346661 s ] <<<<< .. .. >>>>> [ RES MEM : 2.544498 GB ] [ VIRT MEM : 8.381596 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.082854 s ] [ CPU TIME: 1206.381165 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 2.544498 GB ] [ VIRT MEM : 8.381596 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.083241 s ] [ CPU TIME: 1206.409017 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 6 * pt2_n_tasks_max 1 * PT2 Energy denominator -216.8056492300813 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of virtual MOs 0 * Number of active MOs 108 Active MOs: 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 2.547222 GB ] [ VIRT MEM : 8.392323 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.117024 s ] [ CPU TIME: 1208.156521 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 2.547249 GB ] [ VIRT MEM : 8.392323 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.081916 s ] [ CPU TIME: 1221.263763 s ] <<<<< .. .. >>>>> [ RES MEM : 2.547249 GB ] [ VIRT MEM : 8.392323 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.087573 s ] [ CPU TIME: 1221.652421 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 5 * Number of unique beta determinants 4 * Number of unique alpha determinants 4 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.547295 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.128480 s ] [ CPU TIME: 1224.510470 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio -0.1979524296396797E-02 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -216.80564923 # PT2 -0.85082838 0.00000000 # rPT2 -0.69492668 0.00000000 # # E+PT2 -217.65647761 0.00000000 # E+rPT2 -217.50057591 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -216.805649230081 Variance = 3.70372281921512 PT norm = 0.473648253540114 PT2 = -0.850828383857745 rPT2 = -0.694926678648627 E+PT2 = -217.656477613939 +/- 0.000000000000000E+000 E+rPT2 = -217.500575908730 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 2.547295 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.130592 s ] [ CPU TIME: 1224.659659 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 = 385.277019406018 Ven = -1316.35342358142 Vee = 441.016907483611 Vecp = 0.000000000000000E+000 T = 273.253847461713 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 2.547565 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.157994 s ] [ CPU TIME: 1226.570898 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 2.547565 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.161342 s ] [ CPU TIME: 1226.799042 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 2.547565 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.164664 s ] [ CPU TIME: 1227.025616 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.548023 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.188774 s ] [ CPU TIME: 1228.695229 s ] <<<<< .. * Energy of state 1 -216.8229757202146 * S^2 of state 1 0.8941583949612647E-02 * Saved determinants 5 -------------------------------------------------------------------------------- * Number of unique beta determinants 4 * Number of unique alpha determinants 4 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.548191 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.236595 s ] [ CPU TIME: 1232.039087 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 2.548191 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.236977 s ] [ CPU TIME: 1232.066588 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -216.8229757202146 .. >>>>> [ RES MEM : 2.551712 GB ] [ VIRT MEM : 8.395317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.243224 s ] [ CPU TIME: 1232.508322 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 2.551712 GB ] [ VIRT MEM : 8.395317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.243620 s ] [ CPU TIME: 1232.536365 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 5 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7062585465610028E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 4 -217.6369267063 0.00 3.6370174261 0.2057834652 0.5720 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.554897 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.838085 s ] [ CPU TIME: 1249.290614 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 2.554897 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.838484 s ] [ CPU TIME: 1249.318783 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2308791967086389E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -216.82297572 # PT2 -0.81395099 0.00000000 # rPT2 -0.67503910 0.00000000 # # E+PT2 -217.63692671 0.00000000 # E+rPT2 -217.49801482 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 8.941583949612647E-003 E = -216.822975720215 Variance = 3.63701742613609 PT norm = 0.453633624365272 PT2 = -0.813950986088486 rPT2 = -0.675039100809040 E+PT2 = -217.636926706303 +/- 0.000000000000000E+000 E+rPT2 = -217.498014821024 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 385.277019406018 Ven = -1316.36245772755 Vee = 440.989338966782 Vecp = 0.000000000000000E+000 T = 273.273123634536 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6949 -217.41108446 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.554916 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.877188 s ] [ CPU TIME: 1251.979641 s ] <<<<< .. * Energy of state 1 -216.8309424666900 * S^2 of state 1 0.1115499074949252E-02 * Saved determinants 10 -------------------------------------------------------------------------------- * Number of unique beta determinants 7 * Number of unique alpha determinants 7 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.555088 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.923054 s ] [ CPU TIME: 1255.199935 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 2.555088 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.923446 s ] [ CPU TIME: 1255.227958 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -216.8309424666900 .. >>>>> [ RES MEM : 2.555088 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.926982 s ] [ CPU TIME: 1255.481717 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 2.555088 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.927364 s ] [ CPU TIME: 1255.509529 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 10 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7116737589240074E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 9 -217.6302859191 0.00 3.6090735948 0.1987124606 1.0247 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.555473 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.970201 s ] [ CPU TIME: 1276.857045 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 2.555473 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.970604 s ] [ CPU TIME: 1276.885935 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3462923584596673E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -216.83094247 # PT2 -0.79934345 0.00000000 # rPT2 -0.66683502 0.00000000 # # E+PT2 -217.63028592 0.00000000 # E+rPT2 -217.49777749 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 1.115499074949252E-003 E = -216.830942466690 Variance = 3.60907359477358 PT norm = 0.445771758411520 PT2 = -0.799343452367866 rPT2 = -0.666835023946916 E+PT2 = -217.630285919058 +/- 0.000000000000000E+000 E+rPT2 = -217.497777490637 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 385.277019406018 Ven = -1316.36494511663 Vee = 440.977096458532 Vecp = 0.000000000000000E+000 T = 273.279886785385 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6750 -217.47848706 -0.6949 -217.42748136 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.555519 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.011583 s ] [ CPU TIME: 1279.739059 s ] <<<<< .. * Energy of state 1 -216.8386900265419 * S^2 of state 1 0.4286201172005121E-02 * Saved determinants 20 -------------------------------------------------------------------------------- * Number of unique beta determinants 15 * Number of unique alpha determinants 16 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.555614 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.060865 s ] [ CPU TIME: 1283.171119 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 2.555614 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.061249 s ] [ CPU TIME: 1283.198760 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -216.8386900265419 .. >>>>> [ RES MEM : 2.555614 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.064885 s ] [ CPU TIME: 1283.455591 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 2.555614 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.065268 s ] [ CPU TIME: 1283.483053 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 20 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7225041836500167E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 19 -217.6238113450 0.00 3.5704039899 0.1938059408 0.6089 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.555710 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.690662 s ] [ CPU TIME: 1306.739423 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 2.555710 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.691075 s ] [ CPU TIME: 1306.768852 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4594007967970702E-01 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -216.83869003 # PT2 -0.78512132 0.00000000 # rPT2 -0.65766243 0.00000000 # # E+PT2 -217.62381135 0.00000000 # E+rPT2 -217.49635246 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 4.286201172005121E-003 E = -216.838690026542 Variance = 3.57040398990721 PT norm = 0.440233961481346 PT2 = -0.785121318478066 rPT2 = -0.657662432073846 E+PT2 = -217.623811345020 +/- 0.000000000000000E+000 E+rPT2 = -217.496352458616 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 385.277019406018 Ven = -1316.35473587499 Vee = 440.953679525010 Vecp = 0.000000000000000E+000 T = 273.285346917417 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6668 -217.39417959 -0.6750 -217.43283926 -0.6949 -217.42454973 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.556549 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.731514 s ] [ CPU TIME: 1309.583922 s ] <<<<< .. * Energy of state 1 -216.8509838445340 * S^2 of state 1 0.7661264645624016E-02 * Saved determinants 40 -------------------------------------------------------------------------------- * Number of unique beta determinants 29 * Number of unique alpha determinants 29 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.556622 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.781517 s ] [ CPU TIME: 1313.101467 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 2.556622 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.781903 s ] [ CPU TIME: 1313.129671 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -216.8509838445340 .. >>>>> [ RES MEM : 2.556622 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.785555 s ] [ CPU TIME: 1313.391215 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 2.556622 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.785939 s ] [ CPU TIME: 1313.419176 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 40 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7441650331020355E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 39 -217.6147685960 0.00 3.5114608206 0.1864800326 0.8306 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.557125 GB ] [ VIRT MEM : 8.397728 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.638799 s ] [ CPU TIME: 1354.537723 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 2.557125 GB ] [ VIRT MEM : 8.397728 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.639182 s ] [ CPU TIME: 1354.562253 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6392553962498321E-01 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -216.85098384 # PT2 -0.76378475 0.00000000 # rPT2 -0.64374008 0.00000000 # # E+PT2 -217.61476860 0.00000000 # E+rPT2 -217.49472392 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 7.661264645624016E-003 E = -216.850983844534 Variance = 3.51146082064184 PT norm = 0.431833338936280 PT2 = -0.763784751426271 rPT2 = -0.643740080262199 E+PT2 = -217.614768595960 +/- 0.000000000000000E+000 E+rPT2 = -217.494723924796 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 385.277019406018 Ven = -1316.34515418020 Vee = 440.925735280886 Vecp = 0.000000000000000E+000 T = 273.291415648764 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6577 -217.41942397 -0.6668 -217.41035440 -0.6750 -217.42326958 -0.6949 -217.42244319 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.558662 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.704954 s ] [ CPU TIME: 1358.874345 s ] <<<<< .. * Energy of state 1 -216.8685395633645 * S^2 of state 1 0.1563775664890981E-01 * Saved determinants 80 -------------------------------------------------------------------------------- * Number of unique beta determinants 42 * Number of unique alpha determinants 42 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.558830 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.943076 s ] [ CPU TIME: 1375.486541 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 2.558830 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.943490 s ] [ CPU TIME: 1375.515991 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -216.8685395633645 .. >>>>> [ RES MEM : 2.558830 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.947221 s ] [ CPU TIME: 1375.779992 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 2.558830 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.947614 s ] [ CPU TIME: 1375.807800 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 80 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7874867320060730E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -217.4954937833 0.125 3.4635648453 0.1352297876 1.1229 78 -217.6008478699 0.00 3.4168946842 0.1762926384 1.4507 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.559498 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.414674 s ] [ CPU TIME: 1457.649921 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 2.559498 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.415058 s ] [ CPU TIME: 1457.676181 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8992807488178611E-01 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -216.86853956 # PT2 -0.73230831 0.00000000 # rPT2 -0.62255623 0.00000000 # # E+PT2 -217.60084787 0.00000000 # E+rPT2 -217.49109579 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 1.563775664890981E-002 E = -216.868539563364 Variance = 3.41689468419510 PT norm = 0.419872169115492 PT2 = -0.732308306576754 rPT2 = -0.622556226802750 E+PT2 = -217.600847869941 +/- 0.000000000000000E+000 E+rPT2 = -217.491095790167 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 385.277019406018 Ven = -1316.32463311973 Vee = 440.880420127933 Vecp = 0.000000000000000E+000 T = 273.298654022411 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6437 -217.38447129 -0.6577 -217.39689575 -0.6668 -217.39847993 -0.6750 -217.40700606 -0.6949 -217.41183454 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.560265 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.464465 s ] [ CPU TIME: 1460.980791 s ] <<<<< .. * Energy of state 1 -216.8935400645155 * S^2 of state 1 0.2077176243003446E-01 * Saved determinants 160 -------------------------------------------------------------------------------- * Number of unique beta determinants 65 * Number of unique alpha determinants 65 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.560322 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.515668 s ] [ CPU TIME: 1464.450205 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 2.560322 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.516051 s ] [ CPU TIME: 1464.477528 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -216.8935400645155 .. >>>>> [ RES MEM : 2.560322 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.519833 s ] [ CPU TIME: 1464.740881 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 2.560322 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.520212 s ] [ CPU TIME: 1464.767636 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 160 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8741301298141480E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -217.4851051335 0.117 3.4204773700 0.1236538333 1.2402 157 -217.5852022394 0.00 3.3042914210 0.1623386313 2.1714 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.560726 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.707723 s ] [ CPU TIME: 1600.773440 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 2.560726 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.708062 s ] [ CPU TIME: 1600.794802 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1269375382000068 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -216.89354006 # PT2 -0.69166217 0.00000000 # rPT2 -0.59506082 0.00000000 # # E+PT2 -217.58520224 0.00000000 # E+rPT2 -217.48860088 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 2.077176243003446E-002 E = -216.893540064515 Variance = 3.30429142103115 PT norm = 0.402912684432153 PT2 = -0.691662174875916 rPT2 = -0.595060816413221 E+PT2 = -217.585202239391 +/- 0.000000000000000E+000 E+rPT2 = -217.488600880929 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 385.277019406018 Ven = -1316.30556449705 Vee = 440.825084976158 Vecp = 0.000000000000000E+000 T = 273.309920050359 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6226 -217.43460559 -0.6437 -217.41448656 -0.6577 -217.41248844 -0.6668 -217.41050743 -0.6750 -217.41327363 -0.6949 -217.41465999 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.568760 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.821777 s ] [ CPU TIME: 1608.473276 s ] <<<<< .. * Energy of state 1 -216.9308158749094 * S^2 of state 1 0.2445066027007410E-01 * Saved determinants 320 -------------------------------------------------------------------------------- * Number of unique beta determinants 113 * Number of unique alpha determinants 113 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.568913 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.880954 s ] [ CPU TIME: 1612.425306 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 2.568913 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.881338 s ] [ CPU TIME: 1612.452634 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -216.9308158749094 .. >>>>> [ RES MEM : 2.568913 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.885306 s ] [ CPU TIME: 1612.728961 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 2.568913 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.885698 s ] [ CPU TIME: 1612.756453 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 320 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1047416925430298E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -217.4491989445 0.134 2.9272107964 0.1077479698 1.5950 185 -217.5640055288 0.317E-02 3.1311939667 0.1431870277 2.6290 283 -217.5667437995 0.298E-02 3.1507780144 0.1435517922 3.7169 313 -217.5664703244 0.00 3.1460203022 0.1436571865 3.8595 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.568989 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.773187 s ] [ CPU TIME: 1873.882517 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 2.568989 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.773582 s ] [ CPU TIME: 1873.908529 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1821561511895359 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -216.93081587 # PT2 -0.63565445 0.00000000 # rPT2 -0.55580856 0.00000000 # # E+PT2 -217.56647032 0.00000000 # E+rPT2 -217.48662443 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 2.445066027007410E-002 E = -216.930815874909 Variance = 3.14602030221931 PT norm = 0.379021353654002 PT2 = -0.635654449519871 rPT2 = -0.555808556103171 E+PT2 = -217.566470324429 +/- 0.000000000000000E+000 E+rPT2 = -217.486624431013 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 385.277019406018 Ven = -1316.26712385056 Vee = 440.738822832043 Vecp = 0.000000000000000E+000 T = 273.320465737589 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5951 -217.45863807 -0.6226 -217.44984587 -0.6437 -217.43676415 -0.6577 -217.43160525 -0.6668 -217.42801087 -0.6750 -217.42762175 -0.6949 -217.42622939 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 2.580555 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.996952 s ] [ CPU TIME: 1889.711563 s ] <<<<< .. * Energy of state 1 -216.9792134812501 * S^2 of state 1 0.2645236129015975E-01 * Saved determinants 640 -------------------------------------------------------------------------------- * Number of unique beta determinants 202 * Number of unique alpha determinants 203 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.580555 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33.057531 s ] [ CPU TIME: 1893.716787 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 2.580555 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33.057912 s ] [ CPU TIME: 1893.744676 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -216.9792134812501 .. >>>>> [ RES MEM : 2.580555 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33.062269 s ] [ CPU TIME: 1894.056879 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 2.580555 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33.062624 s ] [ CPU TIME: 1894.082569 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 640 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1393990516662598E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -217.4323074590 0.124 2.8171384430 0.0887966033 2.0809 211 -217.5444040732 0.496E-02 2.9334973842 0.1214285594 3.1856 347 -217.5456602839 0.417E-02 2.9372984315 0.1217190246 4.2782 423 -217.5435860215 0.352E-02 2.9264249263 0.1213020108 5.2918 549 -217.5427359457 0.281E-02 2.9196013261 0.1212393796 6.3136 630 -217.5457988629 0.00 2.9352102426 0.1218139473 7.0899 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.579033 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.172147 s ] [ CPU TIME: 2392.099421 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 2.579033 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.172539 s ] [ CPU TIME: 2392.125543 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2542496017634424 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -216.97921348 # PT2 -0.56658538 0.00000000 # rPT2 -0.50506181 0.00000000 # # E+PT2 -217.54579886 0.00000000 # E+rPT2 -217.48427529 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 2.645236129015975E-002 E = -216.979213481250 Variance = 2.93521024258867 PT norm = 0.349018548622606 PT2 = -0.566585381680251 rPT2 = -0.505061809092934 E+PT2 = -217.545798862930 +/- 0.000000000000000E+000 E+rPT2 = -217.484275290343 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 385.277019406018 Ven = -1316.21250006370 Vee = 440.624976358501 Vecp = 0.000000000000000E+000 T = 273.331290817934 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5558 -217.46089525 -0.5951 -217.46001741 -0.6226 -217.45564957 -0.6437 -217.44796462 -0.6577 -217.44364873 -0.6668 -217.44041916 -0.6750 -217.43917138 =========== =================== * Number of unique alpha determinants 360 * Number of unique beta determinants 360 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 2.579250 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.238073 s ] [ CPU TIME: 2396.582326 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 2.579250 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.239011 s ] [ CPU TIME: 2396.647875 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 2.579250 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.240237 s ] [ CPU TIME: 2396.733040 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 2.579250 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.240994 s ] [ CPU TIME: 2396.785671 s ] <<<<< .. .. >>>>> [ RES MEM : 2.579250 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.241352 s ] [ CPU TIME: 2396.810732 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1280 * Number of threads for diagonalization 72 * Memory(Gb) 0.2885613590478897E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -216.9793285328 0.026425 0.163E-01 2 -217.0359834362 0.026660 0.137E-02 3 -217.0365498028 0.025518 0.366E-04 4 -217.0365932235 0.025731 0.158E-06 5 -217.0365937203 0.025728 0.174E-08 6 -217.0365937260 0.025728 0.153E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.580219 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.295530 s ] [ CPU TIME: 2400.575540 s ] <<<<< .. .. >>>>> [ RES MEM : 2.580219 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.295922 s ] [ CPU TIME: 2400.603545 s ] <<<<< .. * Energy of state 1 -217.0365937260043 * S^2 of state 1 0.2572802210551308E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.580372 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.368270 s ] [ CPU TIME: 2405.051821 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 2.580372 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.368624 s ] [ CPU TIME: 2405.077071 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 49 * pt2_n_tasks_max 1 * PT2 Energy denominator -217.0365937260043 .. >>>>> [ RES MEM : 2.580372 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.379933 s ] [ CPU TIME: 2405.874333 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 2.580372 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.380309 s ] [ CPU TIME: 2405.901339 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 49 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2087280750274658E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -217.5246484418 0.861E-03 2.6683323836 0.0992545995 3.0826 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.579887 GB ] [ VIRT MEM : 8.547573 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.119698 s ] [ CPU TIME: 2659.076735 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 2.579887 GB ] [ VIRT MEM : 8.547573 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.120090 s ] [ CPU TIME: 2659.102350 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 49 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3407124046835330 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -217.03659373 # PT2 -0.48834784 0.00049226 # rPT2 -0.44422715 0.00044779 # # E+PT2 -217.52494157 0.00049226 # E+rPT2 -217.48082088 0.00044779 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 2.572802210551308E-002 E = -217.036593726004 Variance = 2.66943878747983 PT norm = 0.315150944597830 PT2 = -0.488347844882745 rPT2 = -0.444227151800064 E+PT2 = -217.524941570887 +/- 4.922604865223794E-004 E+rPT2 = -217.480820877804 +/- 4.477862985635897E-004 ----- Energy components ================= State 1 --------- Vnn = 385.277019406018 Ven = -1316.16449624096 Vee = 440.497188771950 Vecp = 0.000000000000000E+000 T = 273.353694336985 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5051 -217.45559605 -0.5558 -217.45773412 -0.5951 -217.45819774 -0.6226 -217.45627168 -0.6437 -217.45194316 -0.6577 -217.44903802 -0.6668 -217.44669824 =========== =================== * Number of unique alpha determinants 669 * Number of unique beta determinants 668 .. >>>>> [ RES MEM : 2.580055 GB ] [ VIRT MEM : 8.547573 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.174890 s ] [ CPU TIME: 2662.682295 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2560 * Number of threads for diagonalization 72 * Memory(Gb) 0.5495987832546234E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -217.0368509761 0.025825 0.164E-01 2 -217.0995597372 0.027084 0.111E-02 3 -217.1001240917 0.025999 0.415E-04 4 -217.1001817117 0.026050 0.307E-06 5 -217.1001827585 0.026025 0.524E-08 6 -217.1001827763 0.026025 0.107E-09 7 -217.1001827766 0.026025 0.184E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.582985 GB ] [ VIRT MEM : 8.549885 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.208557 s ] [ CPU TIME: 2665.036287 s ] <<<<< .. .. >>>>> [ RES MEM : 2.582985 GB ] [ VIRT MEM : 8.549885 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.208952 s ] [ CPU TIME: 2665.064733 s ] <<<<< .. * Energy of state 1 -217.1001827766200 * S^2 of state 1 0.2602474475619175E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.582378 GB ] [ VIRT MEM : 8.548729 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.313691 s ] [ CPU TIME: 2670.996577 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 2.582378 GB ] [ VIRT MEM : 8.548729 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.314086 s ] [ CPU TIME: 2671.024728 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 59 * pt2_n_tasks_max 1 * PT2 Energy denominator -217.1001827766200 .. >>>>> [ RES MEM : 2.582714 GB ] [ VIRT MEM : 8.548729 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.324387 s ] [ CPU TIME: 2671.751054 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 2.582714 GB ] [ VIRT MEM : 8.548729 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.324789 s ] [ CPU TIME: 2671.779540 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 59 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3473604917526245E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -217.5093438405 0.713E-03 2.3726655254 0.0782897265 5.3087 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.593288 GB ] [ VIRT MEM : 8.563229 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.458486 s ] [ CPU TIME: 3090.780443 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 2.593288 GB ] [ VIRT MEM : 8.563229 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.458876 s ] [ CPU TIME: 3090.809010 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 59 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4361005642210461 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -217.10018278 # PT2 -0.40871830 0.00050056 # rPT2 -0.37907110 0.00046425 # # E+PT2 -217.50890108 0.00050056 # E+rPT2 -217.47925387 0.00046425 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 2.602474475619175E-002 E = -217.100182776620 Variance = 2.37045899438632 PT norm = 0.279660758491744 PT2 = -0.408718301012026 rPT2 = -0.379071097469562 E+PT2 = -217.508901077632 +/- 5.005568191287729E-004 E+rPT2 = -217.479253874090 +/- 4.642479240669823E-004 ----- Energy components ================= State 1 --------- Vnn = 385.277019406018 Ven = -1316.10380918246 Vee = 440.350376095312 Vecp = 0.000000000000000E+000 T = 273.376230904514 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4442 -217.47013721 -0.5051 -217.46388528 -0.5558 -217.46248327 -0.5951 -217.46172519 -0.6226 -217.46006877 -0.6437 -217.45702301 -0.6577 -217.45478819 =========== =================== * Number of unique alpha determinants 1114 * Number of unique beta determinants 1116 .. >>>>> [ RES MEM : 2.593403 GB ] [ VIRT MEM : 8.563229 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.567980 s ] [ CPU TIME: 3098.488304 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5120 * Number of threads for diagonalization 72 * Memory(Gb) 0.1021157577633858E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -217.1002848564 0.026052 0.165E-01 2 -217.1690205839 0.024379 0.918E-03 3 -217.1697122677 0.023481 0.705E-04 4 -217.1697964473 0.023637 0.598E-06 5 -217.1697986270 0.023624 0.124E-07 6 -217.1697986736 0.023624 0.256E-09 7 -217.1697986746 0.023624 0.528E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.599575 GB ] [ VIRT MEM : 8.565529 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.673948 s ] [ CPU TIME: 3105.992540 s ] <<<<< .. .. >>>>> [ RES MEM : 2.599575 GB ] [ VIRT MEM : 8.565529 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.674672 s ] [ CPU TIME: 3106.044811 s ] <<<<< .. * Energy of state 1 -217.1697986746401 * S^2 of state 1 0.2362397967822248E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.599712 GB ] [ VIRT MEM : 8.565529 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.829766 s ] [ CPU TIME: 3114.118137 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 2.599712 GB ] [ VIRT MEM : 8.565529 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.830167 s ] [ CPU TIME: 3114.147621 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 70 * pt2_n_tasks_max 1 * PT2 Energy denominator -217.1697986746401 .. >>>>> [ RES MEM : 2.599712 GB ] [ VIRT MEM : 8.565529 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.840157 s ] [ CPU TIME: 3114.862282 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 2.599712 GB ] [ VIRT MEM : 8.565529 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.840569 s ] [ CPU TIME: 3114.891826 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 70 * pt2_n_tasks_max 1 * Number of tasks 5120 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.6246226429939270E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -217.4981983562 0.183E-02 2.0460739149 0.0584522819 9.4979 14 -217.4978015874 0.296E-03 2.0408305948 0.0584324984 10.5142 16 -217.4979036229 0.258E-03 2.0416257552 0.0584478515 11.6175 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.644356 GB ] [ VIRT MEM : 8.618099 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62.555444 s ] [ CPU TIME: 3945.613494 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 2.644356 GB ] [ VIRT MEM : 8.618099 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62.555845 s ] [ CPU TIME: 3945.642743 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 70 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5392334478055403 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -217.16979867 # PT2 -0.32810495 0.00025825 # rPT2 -0.30998688 0.00024399 # # E+PT2 -217.49790362 0.00025825 # E+rPT2 -217.47978556 0.00024399 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 2.362397967822248E-002 E = -217.169798674640 Variance = 2.04162575521432 PT norm = 0.241759904722360 PT2 = -0.328104948241735 rPT2 = -0.309986881041926 E+PT2 = -217.497903622882 +/- 2.582535779184398E-004 E+rPT2 = -217.479785555682 +/- 2.439927272229785E-004 ----- Energy components ================= State 1 --------- Vnn = 385.277019406018 Ven = -1316.04034195150 Vee = 440.194263618390 Vecp = 0.000000000000000E+000 T = 273.399260252447 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3791 -217.48217126 -0.4442 -217.47709839 -0.5051 -217.47173124 -0.5558 -217.46914107 -0.5951 -217.46756783 -0.6226 -217.46582531 -0.6437 -217.46334642 =========== =================== * Number of unique alpha determinants 1911 * Number of unique beta determinants 1911 .. >>>>> [ RES MEM : 2.645031 GB ] [ VIRT MEM : 8.618099 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62.625200 s ] [ CPU TIME: 3950.503116 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10240 * Number of threads for diagonalization 72 * Memory(Gb) 0.1935029029846191E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -217.1698676032 0.023611 0.151E-01 2 -217.2385143460 0.019557 0.823E-03 3 -217.2393482469 0.018867 0.948E-04 4 -217.2394595743 0.019009 0.982E-06 5 -217.2394637018 0.019002 0.280E-07 6 -217.2394638273 0.019003 0.102E-08 7 -217.2394638318 0.019004 0.298E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.656769 GB ] [ VIRT MEM : 8.627277 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62.744855 s ] [ CPU TIME: 3958.980497 s ] <<<<< .. .. >>>>> [ RES MEM : 2.654320 GB ] [ VIRT MEM : 8.622688 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62.745630 s ] [ CPU TIME: 3959.036541 s ] <<<<< .. * Energy of state 1 -217.2394638318284 * S^2 of state 1 0.1900408614610778E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.656425 GB ] [ VIRT MEM : 8.622688 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62.998681 s ] [ CPU TIME: 3971.082080 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 2.656425 GB ] [ VIRT MEM : 8.622688 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62.999095 s ] [ CPU TIME: 3971.112181 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 80 * pt2_n_tasks_max 2 * PT2 Energy denominator -217.2394638318284 .. >>>>> [ RES MEM : 2.653965 GB ] [ VIRT MEM : 8.618099 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63.010603 s ] [ CPU TIME: 3971.936741 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 2.653965 GB ] [ VIRT MEM : 8.618099 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63.011012 s ] [ CPU TIME: 3971.966444 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 80 * pt2_n_tasks_max 2 * Number of tasks 10606 * Number of fragmented tasks 366 * Number of threads for PT2 72 * Memory (Gb) 0.1179511129856110 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -217.4907784413 0.107E-02 1.6861911162 0.0414129436 8.9093 8 -217.4901471063 0.399E-03 1.6848373034 0.0412712949 9.9959 10 -217.4898613280 0.355E-03 1.6833646135 0.0412208687 11.2780 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.763729 GB ] [ VIRT MEM : 8.720016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 74.466627 s ] [ CPU TIME: 4786.213660 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 2.763729 GB ] [ VIRT MEM : 8.720016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 74.467040 s ] [ CPU TIME: 4786.243519 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 80 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6426481842203388 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -217.23946383 # PT2 -0.25037379 0.00032152 # rPT2 -0.24046411 0.00030879 # # E+PT2 -217.48983763 0.00032152 # E+rPT2 -217.47992794 0.00030879 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 1.900408614610778E-002 E = -217.239463831828 Variance = 1.68369412218151 PT norm = 0.203004063087201 PT2 = -0.250373794354349 rPT2 = -0.240464112082739 E+PT2 = -217.489837626183 +/- 3.215172406263218E-004 E+rPT2 = -217.479927943911 +/- 3.087917327205612E-004 ----- Energy components ================= State 1 --------- Vnn = 385.277019406018 Ven = -1315.99038140419 Vee = 440.048389555714 Vecp = 0.000000000000000E+000 T = 273.425508610625 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3100 -217.48042043 -0.3791 -217.48116168 -0.4442 -217.47889762 -0.5051 -217.47543519 -0.5558 -217.47320279 -0.5951 -217.47166115 -0.6226 -217.47011863 =========== =================== * Number of unique alpha determinants 3459 * Number of unique beta determinants 3459 .. >>>>> [ RES MEM : 2.768166 GB ] [ VIRT MEM : 8.720016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 74.565067 s ] [ CPU TIME: 4793.147315 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20480 * Number of threads for diagonalization 72 * Memory(Gb) 0.3750364482402802E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -217.2394747397 0.019010 0.126E-01 2 -217.3024070804 0.013263 0.550E-03 3 -217.3032763913 0.012786 0.111E-03 4 -217.3033902599 0.012905 0.176E-05 5 -217.3033970339 0.012888 0.650E-07 6 -217.3033973377 0.012888 0.428E-08 7 -217.3033973581 0.012888 0.238E-09 8 -217.3033973592 0.012888 0.125E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.790260 GB ] [ VIRT MEM : 8.743809 GB ] <<<<< .. .. >>>>> [ WALL TIME: 74.932455 s ] [ CPU TIME: 4819.339041 s ] <<<<< .. .. >>>>> [ RES MEM : 2.782143 GB ] [ VIRT MEM : 8.729939 GB ] <<<<< .. .. >>>>> [ WALL TIME: 74.933991 s ] [ CPU TIME: 4819.450784 s ] <<<<< .. * Energy of state 1 -217.3033973592303 * S^2 of state 1 0.1288806185039184E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.786934 GB ] [ VIRT MEM : 8.729939 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.298867 s ] [ CPU TIME: 4836.258139 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 2.786934 GB ] [ VIRT MEM : 8.729939 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.299303 s ] [ CPU TIME: 4836.289812 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 88 * pt2_n_tasks_max 3 * PT2 Energy denominator -217.3033973592303 .. >>>>> [ RES MEM : 2.786613 GB ] [ VIRT MEM : 8.726032 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.312258 s ] [ CPU TIME: 4837.218879 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 2.786613 GB ] [ VIRT MEM : 8.726032 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.312700 s ] [ CPU TIME: 4837.250755 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 88 * pt2_n_tasks_max 3 * Number of tasks 21388 * Number of fragmented tasks 454 * Number of threads for PT2 72 * Memory (Gb) 0.2288916766643524 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -217.4871700133 0.971E-03 1.3417869447 0.0277462884 11.8264 8 -217.4874949254 0.498E-03 1.3448758441 0.0277697037 13.9427 9 -217.4873823294 0.453E-03 1.3435953858 0.0277604966 15.3582 11 -217.4872643118 0.392E-03 1.3416356324 0.0277584896 16.4523 12 -217.4873281256 0.363E-03 1.3421625175 0.0277663592 17.7695 14 -217.4870421202 0.364E-03 1.3395222753 0.0277366572 20.0825 15 -217.4871406348 0.353E-03 1.3405668525 0.0277465074 21.2980 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.976223 GB ] [ VIRT MEM : 8.893181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 97.480821 s ] [ CPU TIME: 6418.357402 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 2.976223 GB ] [ VIRT MEM : 8.893181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 97.481279 s ] [ CPU TIME: 6418.390631 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 88 * pt2_n_tasks_max 3 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7352616156488362 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -217.30339736 # PT2 -0.18368295 0.00033578 # rPT2 -0.17872492 0.00032671 # # E+PT2 -217.48708031 0.00033578 # E+rPT2 -217.48212228 0.00032671 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 1.288806185039184E-002 E = -217.303397359230 Variance = 1.33993935376531 PT norm = 0.166556579684768 PT2 = -0.183682946286185 rPT2 = -0.178724921399275 E+PT2 = -217.487080305516 +/- 3.357783835583740E-004 E+rPT2 = -217.482122280630 +/- 3.267149532518110E-004 ----- Energy components ================= State 1 --------- Vnn = 385.277019406018 Ven = -1315.91555282411 Vee = 439.896276882377 Vecp = 0.000000000000000E+000 T = 273.438859176482 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2405 -217.48847453 -0.3100 -217.48485878 -0.3791 -217.48383408 -0.4442 -217.48187652 -0.5051 -217.47916670 -0.5558 -217.47717821 -0.5951 -217.47570872 =========== =================== * Number of unique alpha determinants 6409 * Number of unique beta determinants 6409 .. >>>>> [ RES MEM : 2.978916 GB ] [ VIRT MEM : 8.893181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 97.666045 s ] [ CPU TIME: 6431.543574 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 40960 * Number of threads for diagonalization 72 * Memory(Gb) 0.7337904721498489E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -217.3033980181 0.012888 0.914E-02 2 -217.3518891737 0.006922 0.375E-03 3 -217.3527996435 0.006595 0.102E-03 4 -217.3529001097 0.006636 0.331E-05 5 -217.3529109298 0.006625 0.138E-06 6 -217.3529116272 0.006624 0.100E-07 7 -217.3529116815 0.006625 0.842E-09 8 -217.3529116861 0.006625 0.729E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.016251 GB ] [ VIRT MEM : 8.945694 GB ] <<<<< .. .. >>>>> [ WALL TIME: 98.733830 s ] [ CPU TIME: 6508.219231 s ] <<<<< .. .. >>>>> [ RES MEM : 2.999958 GB ] [ VIRT MEM : 8.917854 GB ] <<<<< .. .. >>>>> [ WALL TIME: 98.736427 s ] [ CPU TIME: 6508.405771 s ] <<<<< .. * Energy of state 1 -217.3529116860769 * S^2 of state 1 0.6624631589821456E-02 * Saved determinants 40960 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.988178 GB ] [ VIRT MEM : 8.900101 GB ] <<<<< .. .. >>>>> [ WALL TIME: 99.314676 s ] [ CPU TIME: 6534.020616 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 2.988178 GB ] [ VIRT MEM : 8.900101 GB ] <<<<< .. .. >>>>> [ WALL TIME: 99.315158 s ] [ CPU TIME: 6534.055774 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 93 * pt2_n_tasks_max 5 * PT2 Energy denominator -217.3529116860769 .. >>>>> [ RES MEM : 2.993061 GB ] [ VIRT MEM : 8.905006 GB ] <<<<< .. .. >>>>> [ WALL TIME: 99.332829 s ] [ CPU TIME: 6535.323831 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 2.993061 GB ] [ VIRT MEM : 8.905006 GB ] <<<<< .. .. >>>>> [ WALL TIME: 99.333273 s ] [ CPU TIME: 6535.357004 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 93 * pt2_n_tasks_max 5 * Number of tasks 50359 * Number of fragmented tasks 7851 * Number of threads for PT2 72 * Memory (Gb) 0.4507724761962891 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -217.4855002706 0.115E-02 1.0547397503 0.0182021339 14.4332 6 -217.4862536937 0.735E-03 1.0616378625 0.0182793514 15.8651 7 -217.4865751310 0.701E-03 1.0644898028 0.0183135151 17.6591 8 -217.4864369380 0.685E-03 1.0634801304 0.0182923426 19.7690 9 -217.4865643578 0.616E-03 1.0634493284 0.0183270543 21.4511 10 -217.4866679523 0.630E-03 1.0640918515 0.0183456897 22.9902 12 -217.4868757045 0.563E-03 1.0667059745 0.0183579063 25.3141 13 -217.4866101804 0.583E-03 1.0637728803 0.0183349541 26.5396 14 -217.4867468043 0.495E-03 1.0649511832 0.0183521927 28.4021 17 -217.4867461031 0.405E-03 1.0645339024 0.0183567058 30.6403 19 -217.4865093429 0.400E-03 1.0627037463 0.0183255150 33.1517 20 -217.4864977568 0.379E-03 1.0628421943 0.0183195785 34.9943 22 -217.4862473975 0.397E-03 1.0609697353 0.0182863060 37.0042 23 -217.4862787286 0.381E-03 1.0616025249 0.0182846620 38.2773 25 -217.4861878777 0.383E-03 1.0603086694 0.0182792528 39.8310 27 -217.4863214571 0.381E-03 1.0614858775 0.0182960667 42.9442 28 -217.4863323499 0.368E-03 1.0614439830 0.0183000069 44.2781 29 -217.4863214934 0.356E-03 1.0615004856 0.0182963464 45.6132 30 -217.4863128283 0.343E-03 1.0611383590 0.0182986613 47.0801 31 -217.4862672720 0.335E-03 1.0606746772 0.0182944131 48.2543 32 -217.4863619173 0.298E-03 1.0615093927 0.0183046051 49.9481 34 -217.4862523965 0.297E-03 1.0606041491 0.0182907022 52.5232 36 -217.4863804739 0.287E-03 1.0614850402 0.0183107397 54.0341 37 -217.4864018139 0.280E-03 1.0618169994 0.0183109354 55.4521 39 -217.4864355162 0.276E-03 1.0622392249 0.0183130517 57.2162 41 -217.4863820739 0.265E-03 1.0617071020 0.0183077235 59.0018 42 -217.4864211666 0.249E-03 1.0618803720 0.0183144077 60.7345 43 -217.4864214621 0.243E-03 1.0619014429 0.0183139909 61.8225 45 -217.4864148710 0.223E-03 1.0619382118 0.0183120153 63.2657 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.309147 GB ] [ VIRT MEM : 9.166924 GB ] <<<<< .. .. >>>>> [ WALL TIME: 163.424331 s ] [ CPU TIME: 11108.488223 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 3.309147 GB ] [ VIRT MEM : 9.166924 GB ] <<<<< .. .. >>>>> [ WALL TIME: 163.424817 s ] [ CPU TIME: 11108.523559 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 93 * pt2_n_tasks_max 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8063683067920803 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -217.35291169 # PT2 -0.13348350 0.00021922 # rPT2 -0.13108342 0.00021528 # # E+PT2 -217.48639518 0.00021922 # E+rPT2 -217.48399511 0.00021528 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 6.624631589821456E-003 E = -217.352911686077 Variance = 1.06177594220362 PT norm = 0.135312706242682 PT2 = -0.133483498554405 rPT2 = -0.131083422890944 E+PT2 = -217.486395184631 +/- 2.192166449512913E-004 E+rPT2 = -217.483995108968 +/- 2.152750601091866E-004 ----- Energy components ================= State 1 --------- Vnn = 385.277019406018 Ven = -1315.78934807140 Vee = 439.735508525402 Vecp = 0.000000000000000E+000 T = 273.423908453905 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1787 -217.48914811 -0.2405 -217.48882095 -0.3100 -217.48664473 -0.3791 -217.48555457 -0.4442 -217.48394396 -0.5051 -217.48178885 -0.5558 -217.48008870 =========== =================== * Number of unique alpha determinants 12018 * Number of unique beta determinants 12019 .. >>>>> [ RES MEM : 3.319530 GB ] [ VIRT MEM : 9.174744 GB ] <<<<< .. .. >>>>> [ WALL TIME: 163.921613 s ] [ CPU TIME: 11144.149464 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 81920 * Number of threads for diagonalization 72 * Memory(Gb) 0.1442731469869614 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -217.3529138035 0.006624 0.526E-02 2 -217.3831997738 0.003103 0.220E-03 3 -217.3840728115 0.002981 0.470E-04 4 -217.3841645650 0.002990 0.612E-05 5 -217.3841783523 0.002986 0.290E-06 6 -217.3841798292 0.002987 0.312E-07 7 -217.3841800007 0.002987 0.484E-08 8 -217.3841800252 0.002988 0.639E-09 9 -217.3841800286 0.002988 0.757E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.408459 GB ] [ VIRT MEM : 9.276997 GB ] <<<<< .. .. >>>>> [ WALL TIME: 167.885101 s ] [ CPU TIME: 11428.785032 s ] <<<<< .. .. >>>>> [ RES MEM : 3.371864 GB ] [ VIRT MEM : 9.221325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 167.890236 s ] [ CPU TIME: 11429.154284 s ] <<<<< .. * Energy of state 1 -217.3841800286133 * S^2 of state 1 0.2987624983994632E-02 * Saved determinants 81920 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.342064 GB ] [ VIRT MEM : 9.186127 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168.905846 s ] [ CPU TIME: 11472.162051 s ] <<<<< .. * Number of generators 81918 .. >>>>> [ RES MEM : 3.342064 GB ] [ VIRT MEM : 9.186127 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168.906449 s ] [ CPU TIME: 11472.204981 s ] <<<<< .. * Number of selectors 81918 * Number of comb teeth 96 * pt2_n_tasks_max 9 * PT2 Energy denominator -217.3841800286133 .. >>>>> [ RES MEM : 3.353699 GB ] [ VIRT MEM : 9.195915 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168.938119 s ] [ CPU TIME: 11474.479320 s ] <<<<< .. * Number of generators 81918 .. >>>>> [ RES MEM : 3.353699 GB ] [ VIRT MEM : 9.195915 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168.938700 s ] [ CPU TIME: 11474.521295 s ] <<<<< .. * Number of selectors 81918 * Number of comb teeth 96 * pt2_n_tasks_max 9 * Number of tasks 104330 * Number of fragmented tasks 9514 * Number of threads for PT2 72 * Memory (Gb) 0.8945338124781848 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -217.4875115699 0.616E-03 0.8733938030 0.0131404454 19.3853 4 -217.4877309909 0.478E-03 0.8769640060 0.0131440921 22.5934 5 -217.4872443393 0.597E-03 0.8695218582 0.0131393899 24.7401 6 -217.4869197152 0.590E-03 0.8667723282 0.0130987333 28.8222 7 -217.4863718743 0.756E-03 0.8618738230 0.0130314441 30.9464 8 -217.4866286771 0.662E-03 0.8636990850 0.0130712785 33.8742 9 -217.4864691759 0.604E-03 0.8626607029 0.0130473476 36.5994 10 -217.4864774055 0.515E-03 0.8626190110 0.0130495275 38.1614 11 -217.4862144591 0.537E-03 0.8601829967 0.0130187735 39.3632 12 -217.4863216398 0.501E-03 0.8610054027 0.0130341377 43.1373 14 -217.4864579322 0.465E-03 0.8635093781 0.0130323363 46.9394 15 -217.4863763293 0.441E-03 0.8625750198 0.0130248436 48.3982 17 -217.4863775691 0.395E-03 0.8632747532 0.0130168322 51.9531 18 -217.4862604488 0.408E-03 0.8622085007 0.0130036376 54.0773 20 -217.4862608963 0.375E-03 0.8623071110 0.0130011016 58.7664 23 -217.4861370705 0.334E-03 0.8612446127 0.0129874598 62.9961 24 -217.4859807068 0.357E-03 0.8596312590 0.0129716104 64.2922 25 -217.4859424503 0.344E-03 0.8593168195 0.0129681442 65.4972 27 -217.4860743741 0.308E-03 0.8606819820 0.0129811730 68.8612 28 -217.4860228613 0.301E-03 0.8602046114 0.0129749671 71.3501 29 -217.4860318219 0.290E-03 0.8602851308 0.0129761808 75.7880 31 -217.4861097178 0.280E-03 0.8612541644 0.0129802099 78.0201 32 -217.4861091782 0.271E-03 0.8612706857 0.0129797590 79.9752 33 -217.4860790212 0.264E-03 0.8609522297 0.0129765898 83.2563 34 -217.4861562897 0.249E-03 0.8617610684 0.0129827416 84.3351 35 -217.4861741304 0.242E-03 0.8623672376 0.0129793452 85.6782 37 -217.4861879022 0.229E-03 0.8622242865 0.0129848568 88.7552 38 -217.4862096493 0.223E-03 0.8624232699 0.0129879319 90.0852 39 -217.4862466221 0.221E-03 0.8628578621 0.0129914763 91.5602 41 -217.4862667008 0.205E-03 0.8633912414 0.0129897327 95.1076 43 -217.4862486376 0.195E-03 0.8634129954 0.0129859789 98.2391 44 -217.4862589916 0.191E-03 0.8634853420 0.0129875946 101.3488 47 -217.4862480290 0.177E-03 0.8639210590 0.0129788839 104.8169 49 -217.4862969286 0.173E-03 0.8647481150 0.0129796492 106.4477 50 -217.4863014248 0.170E-03 0.8648137295 0.0129798430 109.0714 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 4.167721 GB ] [ VIRT MEM : 9.865757 GB ] <<<<< .. .. >>>>> [ WALL TIME: 278.316969 s ] [ CPU TIME: 19296.246646 s ] <<<<< .. * Number of generators 81918 .. >>>>> [ RES MEM : 4.167721 GB ] [ VIRT MEM : 9.865757 GB ] <<<<< .. .. >>>>> [ WALL TIME: 278.317561 s ] [ CPU TIME: 19296.288973 s ] <<<<< .. * Number of selectors 81918 * Number of comb teeth 96 * pt2_n_tasks_max 9 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8513020501038526 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -217.38418003 # PT2 -0.10212140 0.00016996 # rPT2 -0.10081286 0.00016778 # # E+PT2 -217.48630142 0.00016996 # E+rPT2 -217.48499289 0.00016778 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 2.987624983994632E-003 E = -217.384180028613 Variance = 0.864813729473852 PT norm = 0.113929113848310 PT2 = -0.102121396176642 rPT2 = -0.100812861069370 E+PT2 = -217.486301424790 +/- 1.699592309102940E-004 E+rPT2 = -217.484992889683 +/- 1.677814539822687E-004 ----- Energy components ================= State 1 --------- Vnn = 385.277019406018 Ven = -1315.63728714579 Vee = 439.590329939620 Vecp = 0.000000000000000E+000 T = 273.385757771536 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1311 -217.48831589 -0.1787 -217.48877662 -0.2405 -217.48871986 -0.3100 -217.48728171 -0.3791 -217.48637898 -0.4442 -217.48508061 -0.5051 -217.48334266 =========== =================== * Number of unique beta determinants 24178 * Number of unique alpha determinants 24186 .. >>>>> [ RES MEM : 4.169834 GB ] [ VIRT MEM : 9.863159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 280.237040 s ] [ CPU TIME: 19433.587153 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 163840 * Number of threads for diagonalization 72 * Memory(Gb) 0.2888589315116405 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -217.3841808354 0.002988 0.254E-02 2 -217.3993588111 0.001429 0.153E-03 3 -217.4001147425 0.001404 0.169E-04 4 -217.4002060168 0.001414 0.268E-05 5 -217.4002193571 0.001419 0.525E-06 6 -217.4002215919 0.001419 0.108E-06 7 -217.4002220363 0.001420 0.149E-07 8 -217.4002221223 0.001420 0.278E-08 9 -217.4002221385 0.001420 0.509E-09 10 -217.4002221416 0.001419 0.895E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.361687 GB ] [ VIRT MEM : 10.086826 GB ] <<<<< .. .. >>>>> [ WALL TIME: 297.263755 s ] [ CPU TIME: 20649.162052 s ] <<<<< .. .. >>>>> [ RES MEM : 4.281269 GB ] [ VIRT MEM : 9.975979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 297.274423 s ] [ CPU TIME: 20649.928114 s ] <<<<< .. * Energy of state 1 -217.4002221415519 * S^2 of state 1 0.1419457323193314E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 4.211945 GB ] [ VIRT MEM : 9.902245 GB ] <<<<< .. .. >>>>> [ WALL TIME: 299.153646 s ] [ CPU TIME: 20705.935298 s ] <<<<< .. * Number of generators 163808 .. >>>>> [ RES MEM : 4.211945 GB ] [ VIRT MEM : 9.902245 GB ] <<<<< .. .. >>>>> [ WALL TIME: 299.154423 s ] [ CPU TIME: 20705.991270 s ] <<<<< .. * Number of selectors 163808 * Number of comb teeth 98 * pt2_n_tasks_max 17 * PT2 Energy denominator -217.4002221415519 .. >>>>> [ RES MEM : 4.229851 GB ] [ VIRT MEM : 9.922272 GB ] <<<<< .. .. >>>>> [ WALL TIME: 299.216812 s ] [ CPU TIME: 20710.471687 s ] <<<<< .. * Number of generators 163808 .. >>>>> [ RES MEM : 4.229851 GB ] [ VIRT MEM : 9.922272 GB ] <<<<< .. .. >>>>> [ WALL TIME: 299.217582 s ] [ CPU TIME: 20710.527121 s ] <<<<< .. * Number of selectors 163808 * Number of comb teeth 98 * pt2_n_tasks_max 17 * Number of tasks 203595 * Number of fragmented tasks 10827 * Number of threads for PT2 72 * Memory (Gb) 1.782055661678314 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -217.4863288694 0.139E-02 0.7638123953 0.0103421510 39.0225 5 -217.4865934604 0.644E-03 0.7623123082 0.0104228123 47.2375 6 -217.4863627065 0.573E-03 0.7587274603 0.0104119192 53.5316 7 -217.4864499679 0.488E-03 0.7584406644 0.0104313889 56.8047 8 -217.4863364557 0.448E-03 0.7562628826 0.0104380181 60.9445 9 -217.4865333369 0.442E-03 0.7581690657 0.0104587207 65.3080 10 -217.4865740012 0.434E-03 0.7592915656 0.0104584864 67.9817 11 -217.4869371913 0.541E-03 0.7626993262 0.0104994759 74.6107 12 -217.4868916485 0.494E-03 0.7616874273 0.0104990025 81.4181 14 -217.4865965265 0.449E-03 0.7588636373 0.0104671045 84.8165 15 -217.4865291488 0.423E-03 0.7585849192 0.0104551340 87.5675 17 -217.4866547136 0.383E-03 0.7594683646 0.0104695519 90.2475 18 -217.4865715112 0.307E-03 0.7584949017 0.0104661367 94.9485 19 -217.4865762585 0.290E-03 0.7580055040 0.0104749144 100.5730 20 -217.4865146658 0.282E-03 0.7573109509 0.0104702558 103.6131 21 -217.4865318737 0.271E-03 0.7576144113 0.0104703290 105.8619 24 -217.4863711019 0.253E-03 0.7555406705 0.0104597169 108.2729 25 -217.4863224701 0.248E-03 0.7551264069 0.0104530934 113.6185 27 -217.4862716871 0.298E-03 0.7539395709 0.0104560406 120.3550 28 -217.4863541776 0.299E-03 0.7547354054 0.0104640496 123.1615 29 -217.4863676636 0.289E-03 0.7552889227 0.0104609817 129.0105 30 -217.4864178363 0.284E-03 0.7553261455 0.0104714121 130.6485 31 -217.4863407484 0.291E-03 0.7547374805 0.0104606382 134.7319 32 -217.4863776726 0.284E-03 0.7554811496 0.0104599918 140.7725 34 -217.4863020775 0.257E-03 0.7542120934 0.0104587792 142.6348 35 -217.4862934428 0.249E-03 0.7539822504 0.0104584659 146.3165 36 -217.4863135851 0.243E-03 0.7542696803 0.0104594243 151.1255 39 -217.4862928817 0.230E-03 0.7540062840 0.0104583461 154.1316 40 -217.4863265713 0.223E-03 0.7544477389 0.0104599733 155.7500 41 -217.4862984805 0.220E-03 0.7543492631 0.0104543772 160.1525 42 -217.4862857022 0.215E-03 0.7542481399 0.0104527142 161.9555 43 -217.4862586780 0.211E-03 0.7540303456 0.0104494711 166.6375 45 -217.4862050499 0.209E-03 0.7537369822 0.0104399598 169.7065 46 -217.4861689233 0.202E-03 0.7533779833 0.0104363944 174.5475 47 -217.4861660904 0.198E-03 0.7534111694 0.0104352811 177.6667 49 -217.4861899862 0.190E-03 0.7538776908 0.0104353863 182.0375 51 -217.4862441762 0.187E-03 0.7545797127 0.0104385063 186.3656 54 -217.4862162983 0.175E-03 0.7545911806 0.0104306580 191.0316 56 -217.4862468055 0.168E-03 0.7553174753 0.0104293823 197.1224 58 -217.4861619816 0.172E-03 0.7544461837 0.0104208773 199.2986 61 -217.4862339411 0.163E-03 0.7553482385 0.0104269331 203.1745 63 -217.4862635021 0.167E-03 0.7556990214 0.0104283072 204.3139 67 -217.4862651252 0.166E-03 0.7557128243 0.0104282736 210.9426 69 -217.4862015920 0.165E-03 0.7548690118 0.0104249389 216.1095 73 -217.4861340272 0.167E-03 0.7539340059 0.0104206471 222.6809 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 4.919254 GB ] [ VIRT MEM : 10.382183 GB ] <<<<< .. .. >>>>> [ WALL TIME: 522.475483 s ] [ CPU TIME: 36681.324885 s ] <<<<< .. * Number of generators 163808 .. >>>>> [ RES MEM : 4.919254 GB ] [ VIRT MEM : 10.382183 GB ] <<<<< .. .. >>>>> [ WALL TIME: 522.476258 s ] [ CPU TIME: 36681.380246 s ] <<<<< .. * Number of selectors 163808 * Number of comb teeth 98 * pt2_n_tasks_max 17 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8746348886902969 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -217.40022214 # PT2 -0.08591189 0.00016699 # rPT2 -0.08502586 0.00016527 # # E+PT2 -217.48613403 0.00016699 # E+rPT2 -217.48524800 0.00016527 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 1.419457323193314E-003 E = -217.400222141552 Variance = 0.753934005931518 PT norm = 0.102081570931795 PT2 = -8.591188569625624E-002 rPT2 = -8.502586120028212E-002 E+PT2 = -217.486134027248 +/- 1.669923951965371E-004 E+rPT2 = -217.485248002752 +/- 1.652701730431481E-004 ----- Energy components ================= State 1 --------- Vnn = 385.277019406018 Ven = -1315.59296447132 Vee = 439.517403991321 Vecp = 0.000000000000000E+000 T = 273.398318932432 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1008 -217.48662199 -0.1311 -217.48770021 -0.1787 -217.48832611 -0.2405 -217.48844267 -0.3100 -217.48741406 -0.3791 -217.48668769 -0.4442 -217.48562266 =========== =================== * Number of unique beta determinants 49896 * Number of unique alpha determinants 49233 .. >>>>> [ RES MEM : 4.973076 GB ] [ VIRT MEM : 10.433472 GB ] <<<<< .. .. >>>>> [ WALL TIME: 527.847386 s ] [ CPU TIME: 37066.779814 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 327680 * Number of threads for diagonalization 72 * Memory(Gb) 0.5820954181253910 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -217.4002223508 0.001420 0.999E-03 2 -217.4064077519 0.001107 0.944E-04 3 -217.4067922364 0.001184 0.139E-04 4 -217.4068598158 0.001217 0.395E-05 5 -217.4068727773 0.001220 0.873E-06 6 -217.4068757183 0.001220 0.182E-06 7 -217.4068765907 0.001220 0.520E-07 8 -217.4068768720 0.001219 0.151E-07 9 -217.4068769677 0.001219 0.542E-08 10 -217.4068770001 0.001218 0.161E-08 11 -217.4068770098 0.001219 0.468E-09 12 -217.4068770125 0.001219 0.116E-09 13 -217.4068770131 0.001219 0.261E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.364849 GB ] [ VIRT MEM : 10.840221 GB ] <<<<< .. .. >>>>> [ WALL TIME: 594.378415 s ] [ CPU TIME: 41737.054644 s ] <<<<< .. .. >>>>> [ RES MEM : 5.013340 GB ] [ VIRT MEM : 10.472534 GB ] <<<<< .. .. >>>>> [ WALL TIME: 594.431656 s ] [ CPU TIME: 41740.879960 s ] <<<<< .. * Energy of state 1 -217.4068770131108 * S^2 of state 1 0.1218795036778215E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 5.016808 GB ] [ VIRT MEM : 10.472534 GB ] <<<<< .. .. >>>>> [ WALL TIME: 598.012611 s ] [ CPU TIME: 41816.790201 s ] <<<<< .. * Number of generators 327570 .. >>>>> [ RES MEM : 5.016808 GB ] [ VIRT MEM : 10.472534 GB ] <<<<< .. .. >>>>> [ WALL TIME: 598.013741 s ] [ CPU TIME: 41816.871742 s ] <<<<< .. * Number of selectors 327570 * Number of comb teeth 100 * pt2_n_tasks_max 33 * PT2 Energy denominator -217.4068770131108 .. >>>>> [ RES MEM : 5.060612 GB ] [ VIRT MEM : 10.516979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 598.153033 s ] [ CPU TIME: 41826.875018 s ] <<<<< .. * Number of generators 327570 .. >>>>> [ RES MEM : 5.060612 GB ] [ VIRT MEM : 10.516979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 598.154163 s ] [ CPU TIME: 41826.956614 s ] <<<<< .. * Number of selectors 327570 * Number of comb teeth 100 * pt2_n_tasks_max 33 * Number of tasks 388474 * Number of fragmented tasks 11026 * Number of threads for PT2 72 * Memory (Gb) 3.557098812982440 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -217.4847816596 0.485E-03 0.6965845815 0.0092267454 67.7704 5 -217.4856775785 0.645E-03 0.7031766698 0.0093484022 99.5164 6 -217.4858806685 0.637E-03 0.7058244355 0.0093596599 101.4973 8 -217.4859775876 0.608E-03 0.7067128226 0.0093743592 109.0265 9 -217.4858733199 0.544E-03 0.7054345813 0.0093681901 124.3601 11 -217.4858270773 0.521E-03 0.7041197096 0.0093715139 133.2535 13 -217.4854930172 0.505E-03 0.7010568296 0.0093320801 148.8200 18 -217.4855451945 0.324E-03 0.7008396919 0.0093519261 164.2904 19 -217.4855999603 0.310E-03 0.7013655787 0.0093603150 168.8295 20 -217.4856545680 0.299E-03 0.7013280804 0.0093729575 173.3266 21 -217.4857378107 0.296E-03 0.7021174748 0.0093814097 184.1875 24 -217.4860019140 0.332E-03 0.7047649817 0.0094078172 201.3455 28 -217.4859565981 0.292E-03 0.7045659752 0.0093975874 219.8196 32 -217.4860248246 0.299E-03 0.7050961120 0.0094081230 232.8839 33 -217.4860334148 0.290E-03 0.7050572255 0.0094098541 242.5377 34 -217.4860529239 0.266E-03 0.7052887260 0.0094112652 247.2677 35 -217.4860711541 0.259E-03 0.7055143496 0.0094121875 253.9684 40 -217.4861375704 0.223E-03 0.7061599056 0.0094181091 268.0850 42 -217.4861582604 0.215E-03 0.7063608575 0.0094187248 277.2601 43 -217.4862361830 0.224E-03 0.7071917700 0.0094253166 286.0654 48 -217.4862146233 0.217E-03 0.7070912085 0.0094221607 288.1505 49 -217.4862452885 0.205E-03 0.7074208271 0.0094246500 304.0485 50 -217.4862130004 0.200E-03 0.7071174875 0.0094207094 305.5164 52 -217.4862216247 0.194E-03 0.7070624626 0.0094232407 317.0974 56 -217.4862170440 0.180E-03 0.7072031036 0.0094197266 323.4754 58 -217.4862723101 0.178E-03 0.7077768307 0.0094253840 331.4284 62 -217.4863386970 0.176E-03 0.7079528319 0.0094383750 334.7135 65 -217.4863228594 0.169E-03 0.7078916957 0.0094352237 340.3494 69 -217.4863359774 0.165E-03 0.7082336837 0.0094337288 356.6414 74 -217.4863275169 0.156E-03 0.7080650515 0.0094344663 362.7524 75 -217.4863125595 0.154E-03 0.7079136631 0.0094328491 370.8939 77 -217.4863273756 0.154E-03 0.7080764777 0.0094345827 377.1706 81 -217.4863090265 0.148E-03 0.7078399200 0.0094334000 378.2694 84 -217.4862703006 0.135E-03 0.7075684397 0.0094281738 394.9261 86 -217.4862527680 0.133E-03 0.7075083247 0.0094249855 399.6135 90 -217.4862418693 0.128E-03 0.7073459722 0.0094244649 408.4381 91 -217.4862437549 0.127E-03 0.7074493722 0.0094235736 411.9858 94 -217.4862565194 0.122E-03 0.7076444022 0.0094238518 427.6407 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 5.744297 GB ] [ VIRT MEM : 10.756836 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1026.913804 s ] [ CPU TIME: 72520.148133 s ] <<<<< .. * Number of generators 327570 .. >>>>> [ RES MEM : 5.744297 GB ] [ VIRT MEM : 10.756836 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1026.914952 s ] [ CPU TIME: 72520.229722 s ] <<<<< .. * Number of selectors 327570 * Number of comb teeth 100 * pt2_n_tasks_max 33 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8841158936116140 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -217.40687701 # PT2 -0.07936590 0.00012159 # rPT2 -0.07862504 0.00012045 # # E+PT2 -217.48624292 0.00012159 # E+rPT2 -217.48550205 0.00012045 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 1.218795036778215E-003 E = -217.406877013111 Variance = 0.707483022879166 PT norm = 9.707096260996424E-002 PT2 = -7.936590446621666E-002 rPT2 = -7.862503867047191E-002 E+PT2 = -217.486242917577 +/- 1.215855437782393E-004 E+rPT2 = -217.485502051781 +/- 1.204505655876907E-004 ----- Energy components ================= State 1 --------- Vnn = 385.277019406018 Ven = -1315.55869768048 Vee = 439.473899256488 Vecp = 0.000000000000000E+000 T = 273.400902004861 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0850 -217.48862268 -0.1008 -217.48715729 -0.1311 -217.48770177 -0.1787 -217.48821508 -0.2405 -217.48834726 -0.3100 -217.48751017 -0.3791 -217.48688599 =========== =================== * Number of unique beta determinants 101873 * Number of unique alpha determinants 100991 .. >>>>> [ RES MEM : 5.903786 GB ] [ VIRT MEM : 10.918110 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1041.100508 s ] [ CPU TIME: 73536.653515 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 655360 * Number of threads for diagonalization 72 * Memory(Gb) 1.170213855803013 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -217.4068770179 0.001219 0.371E-03 2 -217.4093415039 0.001342 0.329E-04 3 -217.4094609050 0.001387 0.613E-05 4 -217.4094881177 0.001394 0.189E-05 5 -217.4094940812 0.001390 0.405E-06 6 -217.4094955155 0.001389 0.748E-07 7 -217.4094959118 0.001388 0.210E-07 8 -217.4094960344 0.001388 0.602E-08 9 -217.4094960725 0.001388 0.217E-08 10 -217.4094960858 0.001388 0.669E-09 11 -217.4094960902 0.001388 0.226E-09 12 -217.4094960916 0.001388 0.708E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 6.179569 GB ] [ VIRT MEM : 11.252083 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1205.269751 s ] [ CPU TIME: 85015.885030 s ] <<<<< .. .. >>>>> [ RES MEM : 5.505894 GB ] [ VIRT MEM : 10.518185 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1205.352625 s ] [ CPU TIME: 85021.073266 s ] <<<<< .. * Energy of state 1 -217.4094960916141 * S^2 of state 1 0.1388007124439417E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 5.499504 GB ] [ VIRT MEM : 10.509037 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1212.448085 s ] [ CPU TIME: 85143.489082 s ] <<<<< .. * Number of generators 655085 .. >>>>> [ RES MEM : 5.499504 GB ] [ VIRT MEM : 10.509037 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1212.449981 s ] [ CPU TIME: 85143.625578 s ] <<<<< .. * Number of selectors 655085 * Number of comb teeth 100 * pt2_n_tasks_max 66 * PT2 Energy denominator -217.4094960916141 .. >>>>> [ RES MEM : 5.593975 GB ] [ VIRT MEM : 10.606716 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1212.792044 s ] [ CPU TIME: 85168.193017 s ] <<<<< .. * Number of generators 655085 .. >>>>> [ RES MEM : 5.593975 GB ] [ VIRT MEM : 10.606716 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1212.793895 s ] [ CPU TIME: 85168.326291 s ] <<<<< .. * Number of selectors 655085 * Number of comb teeth 100 * pt2_n_tasks_max 66 * Number of tasks 768399 * Number of fragmented tasks 11208 * Number of threads for PT2 72 * Memory (Gb) 7.107221528701484 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -217.4859177164 0.132E-02 0.6922775226 0.0089236704 140.7990 4 -217.4861337542 0.918E-03 0.6913749010 0.0089865458 162.2627 5 -217.4863702662 0.748E-03 0.6936772500 0.0090103586 167.1071 6 -217.4866914938 0.691E-03 0.6961419620 0.0090538845 184.9966 7 -217.4865154643 0.607E-03 0.6930842569 0.0090505516 199.1158 8 -217.4864391745 0.553E-03 0.6916810879 0.0090546602 207.3139 9 -217.4859689290 0.687E-03 0.6870547190 0.0090028499 226.5069 11 -217.4860652785 0.570E-03 0.6875797496 0.0090170119 247.8607 13 -217.4858510293 0.513E-03 0.6858741523 0.0089856222 255.0978 14 -217.4857830546 0.472E-03 0.6847764175 0.0089859046 258.7367 15 -217.4858847008 0.451E-03 0.6856277303 0.0090005312 279.3665 17 -217.4858338491 0.437E-03 0.6861771462 0.0089840360 292.2201 19 -217.4860779012 0.443E-03 0.6883029654 0.0090095178 297.3643 20 -217.4860773766 0.420E-03 0.6880756492 0.0090129986 309.6668 21 -217.4861481239 0.392E-03 0.6885488217 0.0090229306 324.5019 24 -217.4862736313 0.389E-03 0.6896606784 0.0090367655 334.2467 28 -217.4860646533 0.334E-03 0.6876357875 0.0090154613 354.2097 29 -217.4860974225 0.324E-03 0.6880068430 0.0090187350 375.3168 30 -217.4861723575 0.322E-03 0.6888902661 0.0090250196 381.8978 31 -217.4860916548 0.322E-03 0.6883571850 0.0090132551 401.7367 32 -217.4861223710 0.313E-03 0.6885744652 0.0090176271 420.5209 33 -217.4861612340 0.306E-03 0.6890788639 0.0090211522 437.5147 35 -217.4862973556 0.282E-03 0.6909510832 0.0090300850 440.2397 36 -217.4862932113 0.275E-03 0.6907117856 0.0090316311 458.5128 38 -217.4862699446 0.253E-03 0.6902572935 0.0090324846 464.4747 42 -217.4862463125 0.228E-03 0.6901084407 0.0090281412 469.6437 43 -217.4862246703 0.224E-03 0.6899621997 0.0090248331 535.0228 50 -217.4861367708 0.202E-03 0.6887335630 0.0090179725 537.3948 54 -217.4862171579 0.189E-03 0.6896104929 0.0090263684 552.4177 60 -217.4862589347 0.171E-03 0.6901410649 0.0090289392 579.2103 63 -217.4862238983 0.163E-03 0.6895988413 0.0090279416 587.6797 69 -217.4862190299 0.150E-03 0.6895186705 0.0090276157 614.2747 70 -217.4862400649 0.150E-03 0.6897053438 0.0090303086 616.9599 75 -217.4862795538 0.138E-03 0.6899542847 0.0090358701 631.4466 81 -217.4863519669 0.136E-03 0.6906823235 0.0090428269 669.4591 84 -217.4863707155 0.132E-03 0.6907965627 0.0090460909 721.1662 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 6.307884 GB ] [ VIRT MEM : 10.887711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1936.259751 s ] [ CPU TIME: 136951.040416 s ] <<<<< .. * Number of generators 655085 .. >>>>> [ RES MEM : 6.307884 GB ] [ VIRT MEM : 10.887711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1936.261572 s ] [ CPU TIME: 136951.171348 s ] <<<<< .. * Number of selectors 655085 * Number of comb teeth 100 * pt2_n_tasks_max 66 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8877811337808567 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -217.40949609 # PT2 -0.07684363 0.00012681 # rPT2 -0.07615497 0.00012567 # # E+PT2 -217.48633972 0.00012681 # E+rPT2 -217.48565106 0.00012567 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 1.388007124439417E-003 E = -217.409496091614 Variance = 0.690428376912485 PT norm = 9.509395510527678E-002 PT2 = -7.684362710196269E-002 rPT2 = -7.615496836209880E-002 E+PT2 = -217.486339718716 +/- 1.268094305280070E-004 E+rPT2 = -217.485651059976 +/- 1.256729872610280E-004 ----- Energy components ================= State 1 --------- Vnn = 385.277019406018 Ven = -1315.55487434197 Vee = 439.463546568000 Vecp = 0.000000000000000E+000 T = 273.404812276337 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0786 -217.49024515 -0.0850 -217.48900709 -0.1008 -217.48749127 -0.1311 -217.48778495 -0.1787 -217.48820548 -0.2405 -217.48832535 -0.3100 -217.48759117 =========== =================== * Number of unique beta determinants 199920 * Number of unique alpha determinants 198445 .. >>>>> [ RES MEM : 6.363293 GB ] [ VIRT MEM : 11.088799 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1972.560302 s ] [ CPU TIME: 139526.429482 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1310720 * Number of threads for diagonalization 72 * Memory(Gb) 2.329000536352396 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -217.4094960968 0.001388 0.196E-03 2 -217.4108617343 0.001580 0.127E-04 3 -217.4109022747 0.001605 0.273E-05 4 -217.4109099097 0.001615 0.605E-06 5 -217.4109116965 0.001617 0.109E-06 6 -217.4109121710 0.001618 0.187E-07 7 -217.4109122948 0.001618 0.653E-08 8 -217.4109123331 0.001617 0.214E-08 9 -217.4109123464 0.001617 0.726E-09 10 -217.4109123512 0.001617 0.245E-09 11 -217.4109123528 0.001617 0.824E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 6.908947 GB ] [ VIRT MEM : 11.810558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2357.373030 s ] [ CPU TIME: 166402.965389 s ] <<<<< .. .. >>>>> [ RES MEM : 5.619968 GB ] [ VIRT MEM : 10.344238 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2357.516568 s ] [ CPU TIME: 166408.399450 s ] <<<<< .. * Energy of state 1 -217.4109123527663 * S^2 of state 1 0.1616760546715014E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 5.626495 GB ] [ VIRT MEM : 10.351513 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2371.633862 s ] [ CPU TIME: 166617.328874 s ] <<<<< .. * Number of generators 1309802 .. >>>>> [ RES MEM : 5.626495 GB ] [ VIRT MEM : 10.351513 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2371.637251 s ] [ CPU TIME: 166617.572395 s ] <<<<< .. * Number of selectors 1309802 * Number of comb teeth 100 * pt2_n_tasks_max 131 * PT2 Energy denominator -217.4109123527663 .. >>>>> [ RES MEM : 5.772232 GB ] [ VIRT MEM : 10.498013 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2372.381077 s ] [ CPU TIME: 166670.274754 s ] <<<<< .. * Number of generators 1309802 .. >>>>> [ RES MEM : 5.772232 GB ] [ VIRT MEM : 10.498013 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2372.384428 s ] [ CPU TIME: 166670.515052 s ] <<<<< .. * Number of selectors 1309802 * Number of comb teeth 100 * pt2_n_tasks_max 131 * Number of tasks 1494592 * Number of fragmented tasks 11279 * Number of threads for PT2 72 * Memory (Gb) 14.20742170713842 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -217.4850283654 0.118E-02 0.6690237583 0.0086851750 229.6847 4 -217.4864980224 0.179E-02 0.6821271621 0.0088477690 285.9645 5 -217.4865185709 0.126E-02 0.6842126377 0.0088273421 301.9237 6 -217.4867115148 0.103E-02 0.6859021527 0.0088534492 308.7474 7 -217.4867982067 0.871E-03 0.6873914088 0.0088583362 320.3844 8 -217.4868180524 0.750E-03 0.6871672994 0.0088669316 370.9944 9 -217.4869230505 0.667E-03 0.6874224914 0.0088857194 394.1584 10 -217.4868504085 0.609E-03 0.6852906192 0.0088957213 436.3754 12 -217.4869020026 0.522E-03 0.6858031133 0.0088996274 478.2362 14 -217.4866638290 0.465E-03 0.6831853848 0.0088779412 490.6807 15 -217.4868114640 0.457E-03 0.6837642626 0.0089051313 497.8838 18 -217.4869175337 0.394E-03 0.6853122419 0.0089073179 560.9295 19 -217.4868432177 0.380E-03 0.6845056842 0.0089004235 586.6791 23 -217.4867428654 0.328E-03 0.6840465973 0.0088849715 605.5489 24 -217.4867786746 0.316E-03 0.6845236210 0.0088876872 632.4964 28 -217.4869001925 0.289E-03 0.6856679856 0.0089001288 638.9695 29 -217.4868183957 0.291E-03 0.6844919100 0.0088957782 692.2704 30 -217.4867509146 0.289E-03 0.6838950296 0.0088873434 711.5955 31 -217.4866788891 0.284E-03 0.6831517845 0.0088808204 730.2159 32 -217.4865827773 0.291E-03 0.6824536301 0.0088678077 736.7164 34 -217.4865836539 0.262E-03 0.6820441512 0.0088730732 761.8514 35 -217.4865502183 0.257E-03 0.6817583268 0.0088687262 813.8600 36 -217.4865376248 0.248E-03 0.6815659672 0.0088679683 832.1135 40 -217.4866537517 0.225E-03 0.6825554379 0.0088821889 850.6676 43 -217.4866044245 0.221E-03 0.6823030694 0.0088738122 876.5255 44 -217.4866145563 0.216E-03 0.6824475228 0.0088742419 899.0754 49 -217.4866036517 0.197E-03 0.6824098238 0.0088731559 950.6715 50 -217.4865770338 0.195E-03 0.6822456453 0.0088695802 961.6364 52 -217.4866081045 0.181E-03 0.6823644584 0.0088743972 982.8454 54 -217.4865910803 0.177E-03 0.6823781394 0.0088708849 984.1605 55 -217.4866092358 0.173E-03 0.6825521018 0.0088722199 1001.4494 62 -217.4866528836 0.159E-03 0.6832788156 0.0088737989 1022.1375 65 -217.4866236345 0.150E-03 0.6828205866 0.0088722120 1027.0135 66 -217.4866401786 0.149E-03 0.6830213710 0.0088733704 1032.1719 68 -217.4865875619 0.141E-03 0.6824926567 0.0088684008 1069.0896 70 -217.4865450846 0.141E-03 0.6820105468 0.0088643980 1081.8475 74 -217.4865616642 0.136E-03 0.6821845471 0.0088662311 1088.4761 78 -217.4865587934 0.134E-03 0.6822517642 0.0088654450 1167.0010 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 6.673794 GB ] [ VIRT MEM : 11.260326 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3544.311102 s ] [ CPU TIME: 250432.184881 s ] <<<<< .. * Number of generators 1309802 .. >>>>> [ RES MEM : 6.673794 GB ] [ VIRT MEM : 11.260326 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3544.314353 s ] [ CPU TIME: 250432.418857 s ] <<<<< .. * Number of selectors 1309802 * Number of comb teeth 100 * pt2_n_tasks_max 131 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8895341143350914 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -217.41091235 # PT2 -0.07565843 0.00012654 # rPT2 -0.07499349 0.00012542 # # E+PT2 -217.48657078 0.00012654 # E+rPT2 -217.48590584 0.00012542 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 1.616760546715014E-003 E = -217.410912352766 Variance = 0.682361595781890 PT norm = 9.416249479476982E-002 PT2 = -7.565842527958297E-002 rPT2 = -7.499348984541153E-002 E+PT2 = -217.486570778046 +/- 1.265359585809832E-004 E+rPT2 = -217.485905842612 +/- 1.254238783037844E-004 ----- Energy components ================= State 1 --------- Vnn = 385.277019406018 Ven = -1315.55499658436 Vee = 439.459430685939 Vecp = 0.000000000000000E+000 T = 273.407634139639 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0762 -217.50235646 -0.0786 -217.49359233 -0.0850 -217.49012714 -0.1008 -217.48800311 -0.1311 -217.48799967 -0.1787 -217.48830269 -0.2405 -217.48838586 =========== =================== * Number of unique beta determinants 377212 * Number of unique alpha determinants 383370 .. >>>>> [ RES MEM : 6.746414 GB ] [ VIRT MEM : 11.826332 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3635.390476 s ] [ CPU TIME: 256840.772481 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2621440 * Number of threads for diagonalization 72 * Memory(Gb) 4.609221559017897 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -217.4109123529 0.001617 0.121E-03 2 -217.4117815044 0.001792 0.572E-05 3 -217.4118033784 0.001803 0.128E-05 4 -217.4118063738 0.001806 0.219E-06 5 -217.4118069039 0.001805 0.260E-07 6 -217.4118070369 0.001805 0.447E-08 7 -217.4118070695 0.001805 0.155E-08 8 -217.4118070797 0.001805 0.522E-09 9 -217.4118070831 0.001805 0.173E-09 10 -217.4118070843 0.001805 0.579E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 8.817551 GB ] [ VIRT MEM : 14.357670 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4505.174272 s ] [ CPU TIME: 317542.595897 s ] <<<<< .. .. >>>>> [ RES MEM : 6.356827 GB ] [ VIRT MEM : 11.426506 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4505.473665 s ] [ CPU TIME: 317549.061991 s ] <<<<< .. * Energy of state 1 -217.4118070843276 * S^2 of state 1 0.1804746120039732E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 6.186924 GB ] [ VIRT MEM : 10.850040 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4533.789707 s ] [ CPU TIME: 317913.443015 s ] <<<<< .. * Number of generators 2617724 .. >>>>> [ RES MEM : 6.186924 GB ] [ VIRT MEM : 10.850040 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4533.795853 s ] [ CPU TIME: 317913.884822 s ] <<<<< .. * Number of selectors 2617724 * Number of comb teeth 100 * pt2_n_tasks_max 262 * PT2 Energy denominator -217.4118070843276 .. >>>>> [ RES MEM : 6.448574 GB ] [ VIRT MEM : 11.112251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4535.371600 s ] [ CPU TIME: 318009.950246 s ] <<<<< .. * Number of generators 2617724 .. >>>>> [ RES MEM : 6.448574 GB ] [ VIRT MEM : 11.112251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4535.377671 s ] [ CPU TIME: 318010.386712 s ] <<<<< .. * Number of selectors 2617724 * Number of comb teeth 100 * pt2_n_tasks_max 262 * Number of tasks 2934773 * Number of fragmented tasks 11313 * Number of threads for PT2 72 * Memory (Gb) 28.40781789079308 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -217.4860623859 0.124E-02 0.6736238937 0.0086545867 330.9220 4 -217.4863600250 0.896E-03 0.6758262343 0.0086931809 415.4098 5 -217.4859715949 0.584E-03 0.6725041754 0.0086492761 506.2391 6 -217.4858093010 0.500E-03 0.6716879759 0.0086310747 516.7077 7 -217.4860553054 0.492E-03 0.6732052451 0.0086757342 584.0428 8 -217.4859126767 0.443E-03 0.6717894733 0.0086589736 653.7738 9 -217.4859408108 0.390E-03 0.6723341712 0.0086573862 729.6559 10 -217.4860006542 0.362E-03 0.6727505323 0.0086617248 747.0738 11 -217.4861230609 0.350E-03 0.6732493683 0.0086854561 777.3596 12 -217.4861713654 0.322E-03 0.6741135131 0.0086844630 801.4910 14 -217.4862046183 0.263E-03 0.6737291755 0.0086933149 854.2453 15 -217.4861527889 0.250E-03 0.6724369215 0.0086986861 898.0454 17 -217.4862449405 0.247E-03 0.6737598138 0.0087023011 900.0990 18 -217.4862170111 0.234E-03 0.6736688339 0.0086967195 926.7238 19 -217.4860382661 0.241E-03 0.6721092245 0.0086723813 959.3288 20 -217.4860521681 0.229E-03 0.6721396733 0.0086734567 1060.6619 24 -217.4861949396 0.243E-03 0.6738053819 0.0086837987 1121.8710 26 -217.4861000553 0.237E-03 0.6724128237 0.0086790971 1135.4329 27 -217.4860745718 0.229E-03 0.6721580096 0.0086769340 1165.6724 28 -217.4860446210 0.213E-03 0.6717372864 0.0086759850 1187.0004 29 -217.4861122882 0.217E-03 0.6723239140 0.0086834240 1321.5398 31 -217.4861968108 0.219E-03 0.6730810693 0.0086939859 1338.6638 32 -217.4861521348 0.221E-03 0.6726228474 0.0086894785 1347.7558 34 -217.4860860417 0.201E-03 0.6720873883 0.0086804820 1428.4854 35 -217.4860994186 0.196E-03 0.6724390514 0.0086788815 1466.2508 39 -217.4861876935 0.183E-03 0.6734787508 0.0086877966 1525.6009 41 -217.4862873809 0.189E-03 0.6744680785 0.0086971987 1539.9788 42 -217.4862358193 0.187E-03 0.6739833277 0.0086910383 1573.6829 43 -217.4862322875 0.183E-03 0.6739090956 0.0086904913 1618.9563 44 -217.4862456814 0.179E-03 0.6740725810 0.0086917824 1634.6648 45 -217.4862938870 0.180E-03 0.6744168684 0.0086981903 1649.0056 47 -217.4863069977 0.170E-03 0.6744399294 0.0087012202 1665.5728 48 -217.4864014099 0.178E-03 0.6753768152 0.0087106836 1702.1698 50 -217.4864616853 0.173E-03 0.6760546443 0.0087158181 1749.0098 51 -217.4864223876 0.174E-03 0.6756039776 0.0087120598 1757.4929 53 -217.4863835624 0.180E-03 0.6751105007 0.0087095216 1770.0562 54 -217.4863719274 0.177E-03 0.6748774763 0.0087100837 1780.4198 55 -217.4863774104 0.174E-03 0.6748853568 0.0087110741 1792.0423 56 -217.4864431549 0.184E-03 0.6754072410 0.0087193817 1844.0397 59 -217.4864346008 0.181E-03 0.6753357205 0.0087174621 1865.7108 61 -217.4863552608 0.179E-03 0.6743840135 0.0087114516 1886.0810 65 -217.4863084017 0.173E-03 0.6736184670 0.0087102989 1913.3878 67 -217.4863211104 0.168E-03 0.6737282109 0.0087118715 1957.2359 69 -217.4863574732 0.166E-03 0.6740905531 0.0087156418 1964.9378 72 -217.4863497631 0.163E-03 0.6740816162 0.0087142441 1987.0409 74 -217.4863185969 0.160E-03 0.6735376736 0.0087133604 2079.7639 80 -217.4862631756 0.155E-03 0.6728396289 0.0087089125 2098.3818 81 -217.4862693963 0.153E-03 0.6729032251 0.0087094658 2157.7456 89 -217.4862806536 0.139E-03 0.6729818438 0.0087110571 2238.1998 90 -217.4862947153 0.138E-03 0.6731411533 0.0087122539 2248.7179 96 -217.4863139615 0.131E-03 0.6734133639 0.0087133242 2265.0480 98 -217.4863076084 0.129E-03 0.6733301213 0.0087134864 2347.2357 109 -217.4862811645 0.119E-03 0.6730589741 0.0087106674 2370.1308 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.328960 GB ] [ VIRT MEM : 12.809036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6915.216488 s ] [ CPU TIME: 487637.453123 s ] <<<<< .. * Number of generators 2617724 .. >>>>> [ RES MEM : 8.328960 GB ] [ VIRT MEM : 12.809036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6915.222739 s ] [ CPU TIME: 487637.896876 s ] <<<<< .. * Number of selectors 2617724 * Number of comb teeth 100 * pt2_n_tasks_max 262 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8912085435721003 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -217.41180708 # PT2 -0.07447027 0.00011803 # rPT2 -0.07382720 0.00011702 # # E+PT2 -217.48627736 0.00011803 # E+rPT2 -217.48563429 0.00011702 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 1.804746120039732E-003 E = -217.411807084328 Variance = 0.673009936670725 PT norm = 9.332965792772470E-002 PT2 = -7.447027070449154E-002 rPT2 = -7.382720437421963E-002 E+PT2 = -217.486277355032 +/- 1.180347633200619E-004 E+rPT2 = -217.485634288702 +/- 1.170155085036809E-004 ----- Energy components ================= State 1 --------- Vnn = 385.277019406018 Ven = -1315.55569479672 Vee = 439.457234070695 Vecp = 0.000000000000000E+000 T = 273.409634235679 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0750 -217.46844462 -0.0762 -217.48517842 -0.0786 -217.48929865 -0.0850 -217.48922502 -0.1008 -217.48785190 -0.1311 -217.48792905 -0.1787 -217.48824199 =========== =================== * Number of unique beta determinants 711036 * Number of unique alpha determinants 715825 .. >>>>> [ RES MEM : 7.810230 GB ] [ VIRT MEM : 13.453259 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7162.831536 s ] [ CPU TIME: 504938.218526 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5242880 * Number of threads for diagonalization 72 * Memory(Gb) 9.067907728254795 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -217.4118070844 0.001805 0.109E-03 2 -217.4126319451 0.002026 0.438E-05 3 -217.4126495235 0.002038 0.118E-05 4 -217.4126516355 0.002041 0.125E-06 5 -217.4126519414 0.002040 0.102E-07 6 -217.4126519993 0.002040 0.163E-08 7 -217.4126520110 0.002040 0.447E-09 8 -217.4126520142 0.002040 0.150E-09 9 -217.4126520152 0.002040 0.541E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 12.289948 GB ] [ VIRT MEM : 19.104202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9373.397215 s ] [ CPU TIME: 658962.529268 s ] <<<<< .. .. >>>>> [ RES MEM : 7.446404 GB ] [ VIRT MEM : 13.086609 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9373.887692 s ] [ CPU TIME: 658969.623498 s ] <<<<< .. * Energy of state 1 -217.4126520152124 * S^2 of state 1 0.2039507051327357E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.307083 GB ] [ VIRT MEM : 12.382248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9430.583936 s ] [ CPU TIME: 659669.359468 s ] <<<<< .. * Number of generators 5232963 .. >>>>> [ RES MEM : 7.307083 GB ] [ VIRT MEM : 12.382248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9430.595987 s ] [ CPU TIME: 659670.225267 s ] <<<<< .. * Number of selectors 5232963 * Number of comb teeth 100 * pt2_n_tasks_max 524 * PT2 Energy denominator -217.4126520152124 .. >>>>> [ RES MEM : 8.253578 GB ] [ VIRT MEM : 13.330505 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9434.604989 s ] [ CPU TIME: 659887.065395 s ] <<<<< .. * Number of generators 5232963 .. >>>>> [ RES MEM : 8.253578 GB ] [ VIRT MEM : 13.330505 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9434.616516 s ] [ CPU TIME: 659887.076833 s ] <<<<< .. * Number of selectors 5232963 * Number of comb teeth 100 * pt2_n_tasks_max 524 * Number of tasks 5771738 * Number of fragmented tasks 11337 * Number of threads for PT2 72 * Memory (Gb) 41.48061693090946 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -217.4856775310 0.405E-03 0.6611946872 0.0085142372 705.5204 4 -217.4857772806 0.293E-03 0.6622081111 0.0085252765 753.3128 5 -217.4866052049 0.871E-03 0.6703667507 0.0086110838 908.0114 6 -217.4864689718 0.716E-03 0.6688658794 0.0086058450 1090.9263 7 -217.4866125342 0.618E-03 0.6700827631 0.0086207822 1262.5064 8 -217.4867288707 0.516E-03 0.6713797447 0.0086351966 1354.0543 9 -217.4864944327 0.514E-03 0.6681438166 0.0086209523 1491.2090 10 -217.4862555735 0.505E-03 0.6663923984 0.0085894551 1564.4900 12 -217.4862008138 0.417E-03 0.6660783189 0.0085841306 1713.1413 13 -217.4860285086 0.416E-03 0.6642931988 0.0085683900 1719.4223 14 -217.4860504682 0.385E-03 0.6644314833 0.0085694160 1842.4683 15 -217.4860582443 0.358E-03 0.6640904811 0.0085793291 1904.1703 17 -217.4860417938 0.347E-03 0.6638490460 0.0085764186 1964.7559 18 -217.4860709239 0.329E-03 0.6642390987 0.0085762203 1998.7113 19 -217.4859799729 0.312E-03 0.6633041030 0.0085686823 2147.2003 20 -217.4859967477 0.296E-03 0.6636216815 0.0085693575 2231.5013 22 -217.4860028855 0.267E-03 0.6639332956 0.0085665267 2345.4039 23 -217.4860063420 0.255E-03 0.6639008754 0.0085673322 2379.9238 24 -217.4860371875 0.246E-03 0.6643975404 0.0085688732 2441.3086 27 -217.4860676536 0.255E-03 0.6651235840 0.0085688302 2594.2763 28 -217.4862546490 0.297E-03 0.6667823295 0.0085911913 2723.8123 29 -217.4862341915 0.287E-03 0.6665767575 0.0085897439 2827.4974 30 -217.4862220924 0.278E-03 0.6663428466 0.0085896416 2863.8553 31 -217.4862147889 0.269E-03 0.6664684195 0.0085878052 2934.0037 32 -217.4861864184 0.268E-03 0.6660341515 0.0085872824 2990.9323 33 -217.4861579750 0.261E-03 0.6659199009 0.0085820396 3079.0925 34 -217.4861675250 0.253E-03 0.6658550189 0.0085855532 3151.4334 36 -217.4862195275 0.242E-03 0.6661570459 0.0085929662 3169.8693 37 -217.4861596347 0.249E-03 0.6654073612 0.0085888739 3186.2243 38 -217.4861331714 0.244E-03 0.6650613340 0.0085869340 3212.4165 39 -217.4860930742 0.241E-03 0.6644261629 0.0085855246 3248.4970 40 -217.4860763586 0.235E-03 0.6641053160 0.0085869807 3301.8774 41 -217.4861248360 0.235E-03 0.6645655397 0.0085915361 3402.9393 42 -217.4861311403 0.229E-03 0.6646223464 0.0085919605 3527.9563 44 -217.4860595730 0.220E-03 0.6636673702 0.0085873471 3601.3994 45 -217.4861058173 0.220E-03 0.6641769901 0.0085915581 3644.6195 47 -217.4861438918 0.209E-03 0.6647899350 0.0085943767 3748.5672 49 -217.4862611548 0.211E-03 0.6657796035 0.0086081979 3809.9283 51 -217.4862406379 0.204E-03 0.6657817332 0.0086042819 3929.6593 53 -217.4862720661 0.196E-03 0.6658745139 0.0086097659 3937.5384 54 -217.4862365236 0.195E-03 0.6654272970 0.0086070677 3967.0443 55 -217.4862357420 0.191E-03 0.6655993202 0.0086052155 4032.4263 58 -217.4862904540 0.184E-03 0.6661695617 0.0086103928 4125.3663 65 -217.4862829321 0.163E-03 0.6661818877 0.0086088803 4222.0033 68 -217.4862176470 0.161E-03 0.6654788642 0.0086028811 4273.8367 71 -217.4861993419 0.157E-03 0.6654112985 0.0086002005 4343.5940 73 -217.4861623375 0.156E-03 0.6649849005 0.0085966248 4358.3001 74 -217.4861585914 0.154E-03 0.6649397886 0.0085961727 4432.6034 77 -217.4861866244 0.150E-03 0.6650947988 0.0086000816 4514.7557 80 -217.4862516794 0.156E-03 0.6658641791 0.0086055772 4566.2514 81 -217.4862498156 0.154E-03 0.6658781973 0.0086049054 4587.5502 83 -217.4862726171 0.150E-03 0.6661377537 0.0086064754 4598.9447 84 -217.4862360863 0.152E-03 0.6657806450 0.0086026984 4631.4786 85 -217.4862276486 0.151E-03 0.6657392013 0.0086014088 4750.0378 86 -217.4862397729 0.150E-03 0.6658623359 0.0086024317 4758.5906 87 -217.4862413128 0.148E-03 0.6658952993 0.0086021269 4767.6223 89 -217.4862292528 0.145E-03 0.6658180492 0.0086004906 4825.2593 90 -217.4862408330 0.144E-03 0.6659483131 0.0086013921 4843.1782 92 -217.4862305245 0.141E-03 0.6657772085 0.0086007530 4869.3436 95 -217.4862503148 0.141E-03 0.6659588103 0.0086023769 4906.8930 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 10.449581 GB ] [ VIRT MEM : 14.930920 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14361.596162 s ] [ CPU TIME: 1010345.068481 s ] <<<<< .. * Number of generators 5232963 .. >>>>> [ RES MEM : 10.449581 GB ] [ VIRT MEM : 14.930920 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14361.607423 s ] [ CPU TIME: 1010345.079666 s ] <<<<< .. * Number of selectors 5232963 * Number of comb teeth 100 * pt2_n_tasks_max 524 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8925054632817997 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -217.41265202 # PT2 -0.07357001 0.00013233 # rPT2 -0.07294286 0.00013121 # # E+PT2 -217.48622202 0.00013233 # E+rPT2 -217.48559488 0.00013121 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 2.039507051327357E-003 E = -217.412652015212 Variance = 0.665836131859874 PT norm = 9.272403722811963E-002 PT2 = -7.357000670722805E-002 rPT2 = -7.294286242481686E-002 E+PT2 = -217.486222021920 +/- 1.323345663869094E-004 E+rPT2 = -217.485594877637 +/- 1.312064862032935E-004 ----- Energy components ================= State 1 --------- Vnn = 385.277019406018 Ven = -1315.55721949370 Vee = 439.455689855642 Vecp = 0.000000000000000E+000 T = 273.411858216823 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0738 -217.48234415 -0.0750 -217.47419105 -0.0762 -217.48279516 -0.0786 -217.48725827 -0.0850 -217.48851152 -0.1008 -217.48768544 -0.1311 -217.48784698 =========== =================== * Number of unique beta determinants 1211930 * Number of unique alpha determinants 1280963 .. >>>>> [ RES MEM : 10.138824 GB ] [ VIRT MEM : 16.794006 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15219.185600 s ] [ CPU TIME: 1069620.834795 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10485557 * Number of threads for diagonalization 72 * Memory(Gb) 17.69026887416840 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -217.4126519685 0.002040 0.134E-03 2 -217.4136622457 0.002310 0.632E-05 3 -217.4136875399 0.002328 0.167E-05 4 -217.4136906158 0.002334 0.183E-06 5 -217.4136910623 0.002334 0.134E-07 6 -217.4136911408 0.002335 0.213E-08 7 -217.4136911552 0.002335 0.568E-09 8 -217.4136911589 0.002335 0.184E-09 9 -217.4136911602 0.002335 0.681E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 20.290791 GB ] [ VIRT MEM : 29.282188 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22844.564167 s ] [ CPU TIME: 1597346.420494 s ] <<<<< .. .. >>>>> [ RES MEM : 10.603458 GB ] [ VIRT MEM : 17.250923 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22845.552299 s ] [ CPU TIME: 1597353.575977 s ] <<<<< .. * Energy of state 1 -217.4136911601877 * S^2 of state 1 0.2334677204241031E-02 * Saved determinants 10485557 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.551929 GB ] [ VIRT MEM : 15.129879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22962.750654 s ] [ CPU TIME: 1598764.041585 s ] <<<<< .. * Number of generators 10457080 .. >>>>> [ RES MEM : 9.551929 GB ] [ VIRT MEM : 15.129879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22962.774451 s ] [ CPU TIME: 1598765.750264 s ] <<<<< .. * Number of selectors 10457080 * Number of comb teeth 100 * pt2_n_tasks_max 870 * PT2 Energy denominator -217.4136911601877 .. >>>>> [ RES MEM : 11.582100 GB ] [ VIRT MEM : 17.165386 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22971.220102 s ] [ CPU TIME: 1599177.916382 s ] <<<<< .. * Number of generators 10457080 .. >>>>> [ RES MEM : 11.582100 GB ] [ VIRT MEM : 17.165386 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22971.243043 s ] [ CPU TIME: 1599177.939207 s ] <<<<< .. * Number of selectors 10457080 * Number of comb teeth 100 * pt2_n_tasks_max 870 * Number of tasks 11278246 * Number of fragmented tasks 11366 * Number of threads for PT2 72 * Memory (Gb) 42.02543535679579 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -217.4864145321 0.268E-03 0.6612476250 0.0084560284 1462.1928 4 -217.4861026778 0.386E-03 0.6556799858 0.0084523167 1672.4739 5 -217.4862426713 0.253E-03 0.6579242573 0.0084559646 1929.9951 6 -217.4861579439 0.222E-03 0.6563496501 0.0084540661 2301.0349 7 -217.4861096342 0.193E-03 0.6558999786 0.0084511927 2536.4516 8 -217.4861197670 0.174E-03 0.6557187197 0.0084591016 2926.0610 9 -217.4861275175 0.153E-03 0.6561156281 0.0084573673 3215.0089 11 -217.4859358887 0.186E-03 0.6536673893 0.0084455541 3341.8709 12 -217.4859455229 0.170E-03 0.6537855128 0.0084470037 3470.0159 13 -217.4860744906 0.204E-03 0.6553673862 0.0084557063 3613.9366 14 -217.4862139689 0.330E-03 0.6568622823 0.0084687776 3927.1988 15 -217.4862686846 0.312E-03 0.6571403631 0.0084764708 4143.4739 17 -217.4863694927 0.294E-03 0.6580478397 0.0084871855 4165.5960 18 -217.4863531213 0.289E-03 0.6584646074 0.0084763649 4333.5748 19 -217.4864480125 0.289E-03 0.6594769608 0.0084870701 4559.8919 20 -217.4863022640 0.312E-03 0.6586086450 0.0084644743 4903.4019 23 -217.4863194260 0.280E-03 0.6587633053 0.0084687350 5044.5913 24 -217.4862911574 0.270E-03 0.6588325954 0.0084636097 5176.5329 25 -217.4862278042 0.266E-03 0.6582538089 0.0084559710 5205.6369 26 -217.4861686705 0.263E-03 0.6575607265 0.0084522894 5267.2952 27 -217.4861818199 0.273E-03 0.6577006593 0.0084534573 5517.8168 28 -217.4862203731 0.266E-03 0.6584301839 0.0084528296 5791.2049 29 -217.4861975573 0.258E-03 0.6579284165 0.0084539391 6001.9479 30 -217.4862058075 0.249E-03 0.6582132254 0.0084529261 6246.2131 32 -217.4861990106 0.239E-03 0.6580291085 0.0084554004 6440.3579 33 -217.4861875435 0.232E-03 0.6578954594 0.0084541790 6586.6719 34 -217.4860848600 0.227E-03 0.6569567115 0.0084442832 6786.2929 35 -217.4861268038 0.225E-03 0.6573730857 0.0084477926 6888.8998 37 -217.4861361314 0.216E-03 0.6571510105 0.0084518624 6962.8159 38 -217.4861530329 0.211E-03 0.6574379383 0.0084529368 6977.7738 39 -217.4861404379 0.204E-03 0.6568419221 0.0084571272 7110.3639 40 -217.4861011189 0.203E-03 0.6561322264 0.0084569485 7150.1110 41 -217.4860463295 0.205E-03 0.6553798904 0.0084534214 7442.3907 42 -217.4860452590 0.197E-03 0.6555553166 0.0084504790 7543.2075 43 -217.4861478364 0.218E-03 0.6565553338 0.0084606616 7716.2983 44 -217.4860972716 0.219E-03 0.6559528565 0.0084565757 7766.7393 46 -217.4860524147 0.211E-03 0.6553936509 0.0084542017 7866.0840 47 -217.4860184789 0.209E-03 0.6549279706 0.0084522477 8041.0689 49 -217.4859586027 0.207E-03 0.6544248133 0.0084441185 8208.2986 50 -217.4859555738 0.203E-03 0.6544261289 0.0084433804 8233.4720 51 -217.4859769730 0.195E-03 0.6546622580 0.0084456407 8325.3029 52 -217.4859744285 0.191E-03 0.6545738909 0.0084455918 8345.1319 53 -217.4860129373 0.192E-03 0.6550985971 0.0084479135 8366.6856 54 -217.4859953560 0.184E-03 0.6550626700 0.0084444112 8439.3730 55 -217.4859707023 0.182E-03 0.6547919529 0.0084418310 8476.7161 56 -217.4860536390 0.197E-03 0.6557957369 0.0084483362 8577.2197 58 -217.4861079123 0.201E-03 0.6563994501 0.0084540815 8675.6329 60 -217.4860782601 0.200E-03 0.6560456250 0.0084512221 8717.2401 62 -217.4860823948 0.196E-03 0.6560288933 0.0084521135 8850.8841 67 -217.4860672150 0.191E-03 0.6554279291 0.0084555080 9027.6461 70 -217.4860862532 0.185E-03 0.6558169089 0.0084546512 9151.0639 72 -217.4861069176 0.182E-03 0.6560866328 0.0084566599 9163.2837 73 -217.4861124231 0.180E-03 0.6561267007 0.0084572040 9199.7116 74 -217.4860822975 0.180E-03 0.6557410929 0.0084549308 9359.5557 75 -217.4860608673 0.182E-03 0.6554696346 0.0084529139 9532.9311 80 -217.4860649175 0.173E-03 0.6554751444 0.0084531737 9659.1599 82 -217.4860409888 0.169E-03 0.6553014168 0.0084497452 9781.8555 84 -217.4860503622 0.164E-03 0.6553450270 0.0084514386 9844.6189 85 -217.4860339835 0.163E-03 0.6551622392 0.0084500440 9862.5435 86 -217.4860433836 0.162E-03 0.6552253344 0.0084515092 9890.3818 87 -217.4860374413 0.160E-03 0.6551155722 0.0084512485 10009.5203 89 -217.4860234253 0.157E-03 0.6550097429 0.0084493482 10049.7521 90 -217.4860190988 0.155E-03 0.6549534905 0.0084490333 10057.6989 92 -217.4860427018 0.152E-03 0.6552017065 0.0084511447 10240.3859 96 -217.4860996675 0.153E-03 0.6558727702 0.0084559582 10314.5139 97 -217.4860936089 0.150E-03 0.6558346555 0.0084546394 10335.3915 101 -217.4860504091 0.148E-03 0.6552766006 0.0084512699 10347.8779 103 -217.4860604603 0.148E-03 0.6553240392 0.0084531491 10375.5997 104 -217.4860500471 0.147E-03 0.6552468759 0.0084516145 10442.9418 105 -217.4860675072 0.148E-03 0.6554251543 0.0084532526 10496.6829 109 -217.4860529753 0.143E-03 0.6553390129 0.0084513850 10556.8379 110 -217.4860747836 0.144E-03 0.6555835788 0.0084534792 10615.6848 112 -217.4860501455 0.142E-03 0.6553453421 0.0084509136 10658.7770 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.782837 GB ] [ VIRT MEM : 18.308811 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33669.054773 s ] [ CPU TIME: 2358600.463869 s ] <<<<< .. * Number of generators 10457080 .. >>>>> [ RES MEM : 13.782837 GB ] [ VIRT MEM : 18.308811 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33669.077666 s ] [ CPU TIME: 2358600.486648 s ] <<<<< .. * Number of selectors 10457080 * Number of comb teeth 100 * pt2_n_tasks_max 870 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8942064877142056 Summary at N_det = 10485557 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -217.41369116 # PT2 -0.07238173 0.00014227 # rPT2 -0.07177497 0.00014108 # # E+PT2 -217.48607289 0.00014227 # E+rPT2 -217.48546613 0.00014108 # ============ ============================= N_det = 10485557 N_states = 1 * State 1 < S^2 > = 2.334677204241031E-003 E = -217.413691160188 Variance = 0.655561174381210 PT norm = 9.194337651517466E-002 PT2 = -7.238172912034826E-002 rPT2 = -7.177497331948260E-002 E+PT2 = -217.486072889308 +/- 1.422741330493878E-004 E+rPT2 = -217.485466133507 +/- 1.410814887648431E-004 ----- Energy components ================= State 1 --------- Vnn = 385.277019406018 Ven = -1315.55858935678 Vee = 439.453481252907 Vecp = 0.000000000000000E+000 T = 273.414397537669 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0729 -217.47755390 -0.0738 -217.47948869 -0.0750 -217.47609954 -0.0762 -217.48106211 -0.0786 -217.48525925 -0.0850 -217.48757917 -0.1008 -217.48740488 =========== =================== * Number of unique beta determinants 2136327 * Number of unique alpha determinants 2197316 .. >>>>> [ RES MEM : 15.038223 GB ] [ VIRT MEM : 23.305874 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36794.866564 s ] [ CPU TIME: 2573833.901311 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20962770 * Number of threads for diagonalization 72 * Memory(Gb) 34.29223280027509 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -217.4136694192 0.002341 0.196E-03 2 -217.4151329580 0.002701 0.114E-04 3 -217.4151738630 0.002726 0.279E-05 4 -217.4151791962 0.002733 0.279E-06 5 -217.4151799682 0.002733 0.208E-07 6 -217.4151801023 0.002732 0.392E-08 7 -217.4151801288 0.002732 0.127E-08 8 -217.4151801370 0.002732 0.440E-09 9 -217.4151801402 0.002732 0.188E-09 10 -217.4151801417 0.002732 0.815E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 35.347488 GB ] [ VIRT MEM : 47.358624 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67650.982125 s ] [ CPU TIME: 4699223.796689 s ] <<<<< .. .. >>>>> [ RES MEM : 14.887363 GB ] [ VIRT MEM : 23.149620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67653.004078 s ] [ CPU TIME: 4699231.707391 s ] <<<<< .. * Energy of state 1 -217.4151801416508 * S^2 of state 1 0.2731804812309785E-02 * Saved determinants 20962770 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.065872 GB ] [ VIRT MEM : 18.593075 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67884.318308 s ] [ CPU TIME: 4701671.121127 s ] <<<<< .. * Number of generators 20894779 .. >>>>> [ RES MEM : 14.065872 GB ] [ VIRT MEM : 18.593075 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67884.365371 s ] [ CPU TIME: 4701674.501541 s ] <<<<< .. * Number of selectors 20894779 * Number of comb teeth 100 * pt2_n_tasks_max 870 * PT2 Energy denominator -217.4151801416508 .. >>>>> [ RES MEM : 17.614628 GB ] [ VIRT MEM : 22.142715 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67900.203705 s ] [ CPU TIME: 4702323.209047 s ] <<<<< .. * Number of generators 20894779 .. >>>>> [ RES MEM : 17.614628 GB ] [ VIRT MEM : 22.142715 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67900.249288 s ] [ CPU TIME: 4702323.254465 s ] <<<<< .. * Number of selectors 20894779 * Number of comb teeth 100 * pt2_n_tasks_max 870 * Number of tasks 21716252 * Number of fragmented tasks 11407 * Number of threads for PT2 72 * Memory (Gb) 43.08873130131513 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -217.4858681746 0.453E-03 0.6426064859 0.0082323486 2153.5100 4 -217.4855964356 0.425E-03 0.6408078286 0.0081926484 2674.1149 5 -217.4857949604 0.267E-03 0.6430145105 0.0082133481 3105.9970 6 -217.4856962794 0.239E-03 0.6414468953 0.0082197484 3677.3839 7 -217.4862167363 0.579E-03 0.6465851858 0.0082726629 4180.5429 8 -217.4857972428 0.667E-03 0.6428417025 0.0082234405 4644.3485 9 -217.4859249257 0.600E-03 0.6442599440 0.0082333584 5017.6718 10 -217.4857837648 0.551E-03 0.6425355233 0.0082181117 5189.8599 11 -217.4859763519 0.534E-03 0.6438197813 0.0082432278 5354.4776 12 -217.4858416302 0.506E-03 0.6422979646 0.0082291121 5644.3689 13 -217.4857468312 0.474E-03 0.6419858495 0.0082142611 5840.1765 14 -217.4858430372 0.439E-03 0.6431100396 0.0082216740 6270.5273 15 -217.4857652578 0.415E-03 0.6419382298 0.0082196923 6769.5519 17 -217.4857052665 0.373E-03 0.6408215283 0.0082169142 6784.8120 18 -217.4856925531 0.344E-03 0.6410281222 0.0082100936 6958.5439 19 -217.4856324155 0.331E-03 0.6402166650 0.0082054122 7314.0809 20 -217.4856288545 0.313E-03 0.6402327708 0.0082048391 7863.3139 22 -217.4856664516 0.300E-03 0.6403645330 0.0082121230 8015.4291 23 -217.4855976638 0.295E-03 0.6397886677 0.0082043660 8134.1478 24 -217.4857797625 0.337E-03 0.6416655596 0.0082223354 8416.2713 25 -217.4858144802 0.325E-03 0.6422966388 0.0082234727 8581.2099 27 -217.4859194494 0.306E-03 0.6432524762 0.0082358501 8872.8049 28 -217.4860303260 0.315E-03 0.6443564687 0.0082467732 9307.2788 29 -217.4860896347 0.310E-03 0.6447810103 0.0082538780 9593.6609 30 -217.4861208816 0.301E-03 0.6450334449 0.0082572695 10039.7870 32 -217.4860466967 0.284E-03 0.6439944155 0.0082544565 10380.9375 33 -217.4860759111 0.276E-03 0.6440550669 0.0082601757 10433.9670 34 -217.4859877685 0.249E-03 0.6430807144 0.0082542688 10910.4866 35 -217.4860217544 0.244E-03 0.6435728320 0.0082563771 11077.8312 37 -217.4860670622 0.228E-03 0.6439967382 0.0082612881 11100.3699 38 -217.4860520063 0.223E-03 0.6439228771 0.0082583636 11353.2449 40 -217.4860366290 0.213E-03 0.6435950668 0.0082582524 11570.9391 41 -217.4860291522 0.208E-03 0.6435810949 0.0082558989 11728.8193 42 -217.4860800522 0.207E-03 0.6442794522 0.0082586608 11989.7498 43 -217.4861357402 0.210E-03 0.6445621289 0.0082673609 12372.7279 45 -217.4861462594 0.203E-03 0.6444119583 0.0082707407 12671.7539 47 -217.4861945848 0.194E-03 0.6453981913 0.0082704802 12775.3229 49 -217.4862194927 0.189E-03 0.6455373037 0.0082742024 13163.5249 50 -217.4861985566 0.186E-03 0.6452940921 0.0082717330 13209.8548 51 -217.4862006244 0.181E-03 0.6453281865 0.0082719545 13333.6428 52 -217.4862120711 0.177E-03 0.6454066302 0.0082739517 13399.0840 54 -217.4861933001 0.171E-03 0.6451596671 0.0082732336 13404.6100 55 -217.4862110662 0.169E-03 0.6455457730 0.0082730612 13496.1817 56 -217.4861675149 0.172E-03 0.6451196489 0.0082690975 13805.2549 58 -217.4861850432 0.167E-03 0.6454399204 0.0082690812 13925.9289 60 -217.4862030936 0.166E-03 0.6456444527 0.0082700850 13967.3616 61 -217.4861885224 0.164E-03 0.6454151050 0.0082694166 13980.4817 63 -217.4862160749 0.166E-03 0.6456379522 0.0082729595 14347.7139 69 -217.4862614133 0.157E-03 0.6457704692 0.0082812403 14445.0679 70 -217.4862811175 0.156E-03 0.6460345361 0.0082825568 14559.7039 71 -217.4862525698 0.156E-03 0.6457662776 0.0082797712 14682.7499 73 -217.4862787624 0.153E-03 0.6460520797 0.0082822610 14870.3399 74 -217.4862675761 0.151E-03 0.6458582427 0.0082818574 15031.4579 75 -217.4862867029 0.150E-03 0.6461173361 0.0082828481 15097.8549 76 -217.4862972889 0.149E-03 0.6462636142 0.0082835771 15131.6899 79 -217.4862712399 0.145E-03 0.6460571153 0.0082799558 15296.4889 80 -217.4862539361 0.145E-03 0.6458433270 0.0082782800 15451.6312 81 -217.4862583523 0.143E-03 0.6459512051 0.0082779172 15576.6589 82 -217.4862623022 0.141E-03 0.6459411937 0.0082789008 15618.2779 83 -217.4862565992 0.140E-03 0.6459359071 0.0082776948 15695.6469 85 -217.4862798819 0.136E-03 0.6463304847 0.0082784579 15831.8925 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 19.415001 GB ] [ VIRT MEM : 24.307522 GB ] <<<<< .. .. >>>>> [ WALL TIME: 83808.799890 s ] [ CPU TIME: 5835469.487150 s ] <<<<< .. * Number of generators 20894779 .. >>>>> [ RES MEM : 19.415001 GB ] [ VIRT MEM : 24.307522 GB ] <<<<< .. .. >>>>> [ WALL TIME: 83808.845724 s ] [ CPU TIME: 5835469.532819 s ] <<<<< .. * Number of selectors 20894779 * Number of comb teeth 100 * pt2_n_tasks_max 870 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8960974214507544 Summary at N_det = 20962770 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -217.41518014 # PT2 -0.07109974 0.00013603 # rPT2 -0.07051598 0.00013491 # # E+PT2 -217.48627988 0.00013603 # E+rPT2 -217.48569612 0.00013491 # ============ ============================= N_det = 20962770 N_states = 1 * State 1 < S^2 > = 2.731804812309785E-003 E = -217.415180141651 Variance = 0.646330484662618 PT norm = 9.098603133914544E-002 PT2 = -7.109974023946766E-002 rPT2 = -7.051597669520029E-002 E+PT2 = -217.486279881890 +/- 1.360270868440249E-004 E+rPT2 = -217.485696118346 +/- 1.349102381176444E-004 ----- Energy components ================= State 1 --------- Vnn = 385.277019406018 Ven = -1315.55906746778 Vee = 439.449358507768 Vecp = 0.000000000000000E+000 T = 273.417509412345 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0718 -217.49857749 -0.0729 -217.48870987 -0.0738 -217.48620892 -0.0750 -217.48194641 -0.0762 -217.48362026 -0.0786 -217.48581058 -0.0850 -217.48751278 =========== =================== * Number of unique beta determinants 3659995 * Number of unique alpha determinants 3737765 .. >>>>> [ RES MEM : 25.487095 GB ] [ VIRT MEM : 36.512669 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96379.590193 s ] [ CPU TIME: 6686352.935592 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 41833507 * Number of threads for diagonalization 72 * Memory(Gb) 66.52179948240519 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -217.4150754781 0.002744 0.295E-03 2 -217.4172266994 0.003208 0.219E-04 3 -217.4172997704 0.003250 0.484E-05 4 -217.4173099676 0.003263 0.538E-06 5 -217.4173115241 0.003264 0.471E-07 6 -217.4173118269 0.003264 0.962E-08 7 -217.4173118941 0.003264 0.294E-08 8 -217.4173119155 0.003264 0.102E-08 9 -217.4173119231 0.003264 0.414E-09