Date: 29/10/2020 03:22:54 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : imidazole Task server running : tcp://172.28.0.238:41279 * mo_num 90 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.010880 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001074 s ] [ CPU TIME: 0.159626 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.010880 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.008604 s ] [ CPU TIME: 0.648715 s ] <<<<< .. * N_int 2 MO map initialized: 8386560 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.011082 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.026399 s ] [ CPU TIME: 1.816379 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011082 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.028963 s ] [ CPU TIME: 1.985954 s ] <<<<< .. AO map initialized : 10399080 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011314 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.034639 s ] [ CPU TIME: 2.350752 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011349 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.038460 s ] [ CPU TIME: 2.600426 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011387 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.043201 s ] [ CPU TIME: 2.894963 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.047093 s ] [ CPU TIME: 3.138939 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.011604 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.051592 s ] [ CPU TIME: 3.450832 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.011604 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.053137 s ] [ CPU TIME: 3.560809 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.013077 GB ] [ VIRT MEM : 5.002682 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.145238 s ] [ CPU TIME: 9.378656 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.013237 GB ] [ VIRT MEM : 5.002682 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.149984 s ] [ CPU TIME: 9.695262 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.013256 GB ] [ VIRT MEM : 5.002682 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.153998 s ] [ CPU TIME: 9.962464 s ] <<<<< .. .. >>>>> [ RES MEM : 0.013271 GB ] [ VIRT MEM : 5.002682 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.157243 s ] [ CPU TIME: 10.178549 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.220470 1.090138 0.000000 C 6.000000 -0.807622 -0.859083 0.000000 C 6.000000 0.551194 -1.021351 0.000000 N 7.000000 -1.007266 0.502268 0.000000 N 7.000000 1.186497 0.201529 0.000000 H 1.000000 0.346620 2.157711 0.000000 H 1.000000 -1.891812 0.974232 0.000000 H 1.000000 -1.621208 -1.558740 0.000000 H 1.000000 1.104255 -1.942086 0.000000 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 67.8052654266357 MB Number of AO integrals : 5515596 cpu time : 258.698570000000 s wall time : 4.08543395996094 s ( x 63.3221764285901 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.087067 GB ] [ VIRT MEM : 5.138603 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.159516 s ] [ CPU TIME: 262.630833 s ] <<<<< .. Buffers : 25.31765 MB / core 16.84211 % in 3.69443988800049 s 93.2782287597656 MB Molecular integrals provided: Size of MO map 93.2102127075195 MB Number of MO integrals: 4874209 cpu time : 297.615628000000 s wall time : 4.49402189254761 s ( x 66.2247837496148 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.682873 GB ] [ VIRT MEM : 5.807007 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.635410 s ] [ CPU TIME: 560.059666 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.682873 GB ] [ VIRT MEM : 5.807007 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.637174 s ] [ CPU TIME: 560.185187 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 Read psi_coef 1 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.683815 GB ] [ VIRT MEM : 5.807007 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.658165 s ] [ CPU TIME: 561.673794 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.683815 GB ] [ VIRT MEM : 5.807007 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.658956 s ] [ CPU TIME: 561.730316 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.686832 GB ] [ VIRT MEM : 5.809994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.683312 s ] [ CPU TIME: 563.459978 s ] <<<<< .. .. >>>>> [ RES MEM : 0.686905 GB ] [ VIRT MEM : 5.809994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.749303 s ] [ CPU TIME: 568.111892 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 0.686905 GB ] [ VIRT MEM : 5.809994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.750086 s ] [ CPU TIME: 568.167981 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 0.686905 GB ] [ VIRT MEM : 5.812981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.751066 s ] [ CPU TIME: 568.236222 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 0.698681 GB ] [ VIRT MEM : 5.836441 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.753573 s ] [ CPU TIME: 568.409740 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 0.698681 GB ] [ VIRT MEM : 5.836441 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.754351 s ] [ CPU TIME: 568.465599 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.698681 GB ] [ VIRT MEM : 5.836441 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.763735 s ] [ CPU TIME: 569.130560 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.698681 GB ] [ VIRT MEM : 5.836441 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.764445 s ] [ CPU TIME: 569.181634 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 1.293640 GB ] [ VIRT MEM : 7.722313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.130065 s ] [ CPU TIME: 593.695265 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 1.293640 GB ] [ VIRT MEM : 7.722313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.165036 s ] [ CPU TIME: 594.289564 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.296345 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.192283 s ] [ CPU TIME: 595.168381 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.296345 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.193086 s ] [ CPU TIME: 595.224181 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 1.296803 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.199012 s ] [ CPU TIME: 595.616222 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.296803 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.212976 s ] [ CPU TIME: 596.605718 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 1.296982 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.218333 s ] [ CPU TIME: 596.988411 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 1.296982 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.219078 s ] [ CPU TIME: 597.041734 s ] <<<<< .. .. >>>>> [ RES MEM : 1.296982 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.220256 s ] [ CPU TIME: 597.125449 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.296982 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.221027 s ] [ CPU TIME: 597.180588 s ] <<<<< .. .. >>>>> [ RES MEM : 1.296982 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.221372 s ] [ CPU TIME: 597.205646 s ] <<<<< .. * Nuclear repulsion energy 163.5043497210638 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.296982 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.222552 s ] [ CPU TIME: 597.289308 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 1.302101 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.231172 s ] [ CPU TIME: 597.905840 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 1.302101 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.231942 s ] [ CPU TIME: 597.960894 s ] <<<<< .. * Target maximum memory (GB) 2000 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.302101 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.232923 s ] [ CPU TIME: 598.030915 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.302803 GB ] [ VIRT MEM : 7.788532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.249172 s ] [ CPU TIME: 599.182084 s ] <<<<< .. * Energy of state 1 -224.8337650274628 * 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 : 1.303326 GB ] [ VIRT MEM : 7.791786 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.341560 s ] [ CPU TIME: 605.726932 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.303326 GB ] [ VIRT MEM : 7.791786 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.342455 s ] [ CPU TIME: 605.791146 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 1.303967 GB ] [ VIRT MEM : 7.794773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.343442 s ] [ CPU TIME: 605.861033 s ] <<<<< .. .. >>>>> [ RES MEM : 1.303967 GB ] [ VIRT MEM : 7.794773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.343824 s ] [ CPU TIME: 605.888532 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 1.303967 GB ] [ VIRT MEM : 7.794773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.344196 s ] [ CPU TIME: 605.915440 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.8337650274628 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of virtual MOs 0 * Number of active MOs 85 Active MOs: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 1.306450 GB ] [ VIRT MEM : 7.805496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.376676 s ] [ CPU TIME: 607.736837 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.306770 GB ] [ VIRT MEM : 7.805496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.797670 s ] [ CPU TIME: 620.793392 s ] <<<<< .. .. >>>>> [ RES MEM : 1.307121 GB ] [ VIRT MEM : 7.805496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.804485 s ] [ CPU TIME: 621.251743 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 5 * Number of unique beta determinants 5 * Number of unique alpha determinants 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.307152 GB ] [ VIRT MEM : 7.805504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.847050 s ] [ CPU TIME: 624.225707 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio -0.2409109981510442E-02 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.83376503 # PT2 -0.96958766 0.00000000 # rPT2 -0.66228686 0.00000000 # # E+PT2 -225.80335269 0.00000000 # E+rPT2 -225.49605189 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -224.833765027463 Variance = 2.45989528361614 PT norm = 0.681175113692903 PT2 = -0.969587658432539 rPT2 = -0.662286862059534 E+PT2 = -225.803352685895 +/- 0.000000000000000E+000 E+rPT2 = -225.496051889522 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.307152 GB ] [ VIRT MEM : 7.805504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.849110 s ] [ CPU TIME: 624.371405 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 = 163.504349721064 Ven = -852.870895080993 Vee = 239.797683117410 Vecp = 0.000000000000000E+000 T = 224.735097215057 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.307186 GB ] [ VIRT MEM : 7.805504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.880218 s ] [ CPU TIME: 626.541592 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.307186 GB ] [ VIRT MEM : 7.805504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.883375 s ] [ CPU TIME: 626.753908 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.307186 GB ] [ VIRT MEM : 7.805504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.886871 s ] [ CPU TIME: 626.991770 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.307590 GB ] [ VIRT MEM : 7.805504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.912350 s ] [ CPU TIME: 628.756396 s ] <<<<< .. * Energy of state 1 -224.8588479611232 * S^2 of state 1 0.000000000000000 * Saved determinants 5 -------------------------------------------------------------------------------- * Number of unique beta determinants 5 * Number of unique alpha determinants 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.307762 GB ] [ VIRT MEM : 7.805504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.963307 s ] [ CPU TIME: 632.319097 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 1.307762 GB ] [ VIRT MEM : 7.805504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.963689 s ] [ CPU TIME: 632.346285 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.8588479611232 .. >>>>> [ RES MEM : 1.311283 GB ] [ VIRT MEM : 7.808491 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.970573 s ] [ CPU TIME: 632.833348 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 1.311283 GB ] [ VIRT MEM : 7.808491 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.970960 s ] [ CPU TIME: 632.861126 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) 0.4436166398227215E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 4 -225.7695211458 0.00 2.4120432791 0.4030961656 0.2914 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.314957 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.282447 s ] [ CPU TIME: 647.715179 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 1.314957 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.282829 s ] [ CPU TIME: 647.742393 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 0.3492931521420727E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.85884796 # PT2 -0.91067318 0.00000000 # rPT2 -0.64904545 0.00000000 # # E+PT2 -225.76952115 0.00000000 # E+rPT2 -225.50789341 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -224.858847961123 Variance = 2.41204327911928 PT norm = 0.634898547496820 PT2 = -0.910673184665281 rPT2 = -0.649045451754225 E+PT2 = -225.769521145788 +/- 0.000000000000000E+000 E+rPT2 = -225.507893412877 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.940097402876 Vee = 239.792138224493 Vecp = 0.000000000000000E+000 T = 224.784761496196 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6623 -226.08832153 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.314976 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.324272 s ] [ CPU TIME: 650.584289 s ] <<<<< .. * Energy of state 1 -224.8719506438153 * S^2 of state 1 0.2877022601510184E-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 : 1.315147 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.373968 s ] [ CPU TIME: 654.053567 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 1.315147 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.374337 s ] [ CPU TIME: 654.080159 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.8719506438153 .. >>>>> [ RES MEM : 1.315147 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.378672 s ] [ CPU TIME: 654.386235 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 1.315147 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.379039 s ] [ CPU TIME: 654.412499 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) 0.4490318521857261E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 9 -225.7501111883 0.00 2.3832604839 0.3698755364 0.2968 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.315434 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.693331 s ] [ CPU TIME: 670.100452 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 1.315434 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.693706 s ] [ CPU TIME: 670.127446 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 0.5400160059569870E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.87195064 # PT2 -0.87816054 0.00000000 # rPT2 -0.64105134 0.00000000 # # E+PT2 -225.75011119 0.00000000 # E+rPT2 -225.51300198 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 2.877022601510184E-003 E = -224.871950643815 Variance = 2.38326048390421 PT norm = 0.608173936008347 PT2 = -0.878160544451016 rPT2 = -0.641051337213623 E+PT2 = -225.750111188266 +/- 0.000000000000000E+000 E+rPT2 = -225.513001981029 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.973991313152 Vee = 239.786573701369 Vecp = 0.000000000000000E+000 T = 224.811117246904 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6490 -225.92266016 -0.6623 -226.03140516 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.315475 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.735854 s ] [ CPU TIME: 673.062634 s ] <<<<< .. * Energy of state 1 -224.8876879016392 * S^2 of state 1 0.6318957166565888E-02 * Saved determinants 20 -------------------------------------------------------------------------------- * Number of unique beta determinants 12 * Number of unique alpha determinants 12 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.315571 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.786496 s ] [ CPU TIME: 676.587896 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 1.315571 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.786873 s ] [ CPU TIME: 676.615488 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.8876879016392 .. >>>>> [ RES MEM : 1.315571 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.791214 s ] [ CPU TIME: 676.922456 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 1.315571 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.791594 s ] [ CPU TIME: 676.949425 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) 0.4598622769117355E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 19 -225.7320203587 0.00 2.3450927106 0.3432555676 0.3258 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.315750 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.133941 s ] [ CPU TIME: 694.275461 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 1.315750 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.134264 s ] [ CPU TIME: 694.296762 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 0.7685557899979600E-01 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.88768790 # PT2 -0.84433246 0.00000000 # rPT2 -0.62857172 0.00000000 # # E+PT2 -225.73202036 0.00000000 # E+rPT2 -225.51625962 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 6.318957166565888E-003 E = -224.887687901639 Variance = 2.34509271062336 PT norm = 0.585880164908812 PT2 = -0.844332457105492 rPT2 = -0.628571715949005 E+PT2 = -225.732020358745 +/- 0.000000000000000E+000 E+rPT2 = -225.516259617588 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.007826700614 Vee = 239.774857391370 Vecp = 0.000000000000000E+000 T = 224.840931686541 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6411 -225.68033977 -0.6490 -225.76545605 -0.6623 -225.89806179 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.316097 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.193666 s ] [ CPU TIME: 698.177766 s ] <<<<< .. * Energy of state 1 -224.9031219116346 * S^2 of state 1 0.9692747649463870E-02 * Saved determinants 40 -------------------------------------------------------------------------------- * Number of unique beta determinants 19 * Number of unique alpha determinants 19 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.316189 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.246259 s ] [ CPU TIME: 701.858631 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 1.316189 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.246644 s ] [ CPU TIME: 701.886548 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9031219116346 .. >>>>> [ RES MEM : 1.316189 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.250989 s ] [ CPU TIME: 702.198125 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 1.316189 GB ] [ VIRT MEM : 7.810760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.251367 s ] [ CPU TIME: 702.225663 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) 0.4815231263637543E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 39 -225.7146121318 0.00 2.3010977970 0.3213774223 0.3886 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.316494 GB ] [ VIRT MEM : 7.810902 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.657918 s ] [ CPU TIME: 724.804845 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 1.316494 GB ] [ VIRT MEM : 7.810902 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.658301 s ] [ CPU TIME: 724.829686 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 0.9937853482597088E-01 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.90312191 # PT2 -0.81149022 0.00000000 # rPT2 -0.61412448 0.00000000 # # E+PT2 -225.71461213 0.00000000 # E+rPT2 -225.51724639 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 9.692747649463870E-003 E = -224.903121911635 Variance = 2.30109779702763 PT norm = 0.566901598391753 PT2 = -0.811490220136680 rPT2 = -0.614124478341167 E+PT2 = -225.714612131771 +/- 0.000000000000000E+000 E+rPT2 = -225.517246389976 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.027551280961 Vee = 239.754975883635 Vecp = 0.000000000000000E+000 T = 224.865103764628 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6286 -225.55919220 -0.6411 -225.61301595 -0.6490 -225.67414994 -0.6623 -225.78213968 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.317150 GB ] [ VIRT MEM : 7.822784 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.703388 s ] [ CPU TIME: 727.831629 s ] <<<<< .. * Energy of state 1 -224.9215026888852 * S^2 of state 1 0.9538293509899544E-02 * Saved determinants 80 -------------------------------------------------------------------------------- * Number of unique beta determinants 34 * Number of unique alpha determinants 34 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.317318 GB ] [ VIRT MEM : 7.822784 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.760114 s ] [ CPU TIME: 731.789410 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 1.317318 GB ] [ VIRT MEM : 7.822784 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.760499 s ] [ CPU TIME: 731.816734 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9215026888852 .. >>>>> [ RES MEM : 1.317318 GB ] [ VIRT MEM : 7.822784 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.765252 s ] [ CPU TIME: 732.153467 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 1.317318 GB ] [ VIRT MEM : 7.822784 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.765646 s ] [ CPU TIME: 732.181602 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) 0.5248448252677918E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 77 -225.6989964750 0.00 2.2535440350 0.2996152951 0.6648 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.317776 GB ] [ VIRT MEM : 7.822784 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.447955 s ] [ CPU TIME: 775.240994 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 1.317776 GB ] [ VIRT MEM : 7.822784 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.448331 s ] [ CPU TIME: 775.267366 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 0.1258716889215296 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.92150269 # PT2 -0.77749379 0.00000000 # rPT2 -0.59824918 0.00000000 # # E+PT2 -225.69899648 0.00000000 # E+rPT2 -225.51975187 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 9.538293509899544E-003 E = -224.921502688885 Variance = 2.25354403503053 PT norm = 0.547371258899623 PT2 = -0.777493786120472 rPT2 = -0.598249181177095 E+PT2 = -225.698996475006 +/- 0.000000000000000E+000 E+rPT2 = -225.519751870062 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.038198486809 Vee = 239.729866029814 Vecp = 0.000000000000000E+000 T = 224.882480047046 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6141 -225.61416909 -0.6286 -225.58885656 -0.6411 -225.60809717 -0.6490 -225.64528457 -0.6623 -225.72097699 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.318748 GB ] [ VIRT MEM : 7.822853 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.499256 s ] [ CPU TIME: 778.747155 s ] <<<<< .. * Energy of state 1 -224.9458093479920 * S^2 of state 1 0.1779208651099716E-01 * Saved determinants 160 -------------------------------------------------------------------------------- * Number of unique beta determinants 57 * Number of unique alpha determinants 57 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.318817 GB ] [ VIRT MEM : 7.822853 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.552981 s ] [ CPU TIME: 782.425145 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 1.318817 GB ] [ VIRT MEM : 7.822853 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.553354 s ] [ CPU TIME: 782.452114 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9458093479920 .. >>>>> [ RES MEM : 1.318817 GB ] [ VIRT MEM : 7.822853 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.557783 s ] [ CPU TIME: 782.765048 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 1.318817 GB ] [ VIRT MEM : 7.822853 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.558156 s ] [ CPU TIME: 782.791741 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) 0.6114882230758667E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 140 -225.6742785538 0.585E-02 2.1720727239 0.2709880357 1.0102 154 -225.6805699868 0.00 2.1909564943 0.2728535354 1.0267 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.319378 GB ] [ VIRT MEM : 7.822853 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.602310 s ] [ CPU TIME: 850.899445 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 1.319378 GB ] [ VIRT MEM : 7.822853 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.602694 s ] [ CPU TIME: 850.924741 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 0.1606099481231850 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.94580935 # PT2 -0.73476064 0.00000000 # rPT2 -0.57725466 0.00000000 # # E+PT2 -225.68056999 0.00000000 # E+rPT2 -225.52306401 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 1.779208651099716E-002 E = -224.945809347992 Variance = 2.19095649430931 PT norm = 0.522353841184184 PT2 = -0.734760638816985 rPT2 = -0.577254663150350 E+PT2 = -225.680569986809 +/- 0.000000000000000E+000 E+rPT2 = -225.523064011142 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.055704001296 Vee = 239.699371177740 Vecp = 0.000000000000000E+000 T = 224.906173754501 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5982 -225.61413297 -0.6141 -225.61414735 -0.6286 -225.60155526 -0.6411 -225.60912840 -0.6490 -225.63146651 -0.6623 -225.68243378 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.326771 GB ] [ VIRT MEM : 7.826923 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.699256 s ] [ CPU TIME: 857.516727 s ] <<<<< .. * Energy of state 1 -224.9753569165813 * S^2 of state 1 0.1983171532124476E-01 * Saved determinants 320 -------------------------------------------------------------------------------- * Number of unique beta determinants 116 * Number of unique alpha determinants 116 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.326939 GB ] [ VIRT MEM : 7.826923 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.753745 s ] [ CPU TIME: 861.236404 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 1.326939 GB ] [ VIRT MEM : 7.826923 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.754115 s ] [ CPU TIME: 861.263333 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9753569165813 .. >>>>> [ RES MEM : 1.326939 GB ] [ VIRT MEM : 7.826923 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.758785 s ] [ CPU TIME: 861.598144 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 1.326939 GB ] [ VIRT MEM : 7.826923 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.759152 s ] [ CPU TIME: 861.624815 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) 0.7847750186920166E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 141 -225.6544776112 0.538E-02 2.0782081605 0.2446708791 1.0125 313 -225.6638963090 0.00 2.1139035607 0.2470513413 1.6607 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.326962 GB ] [ VIRT MEM : 7.826923 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.438065 s ] [ CPU TIME: 976.319810 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 1.326962 GB ] [ VIRT MEM : 7.826923 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.438469 s ] [ CPU TIME: 976.348514 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 0.2022732152096855 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.97535692 # PT2 -0.68853939 0.00000000 # rPT2 -0.55213396 0.00000000 # # E+PT2 -225.66389631 0.00000000 # E+rPT2 -225.52749087 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 1.983171532124476E-002 E = -224.975356916581 Variance = 2.11390356067851 PT norm = 0.497042595091844 PT2 = -0.688539392449112 rPT2 = -0.552133957621715 E+PT2 = -225.663896309030 +/- 0.000000000000000E+000 E+rPT2 = -225.527490874203 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.054044596129 Vee = 239.651366026065 Vecp = 0.000000000000000E+000 T = 224.922971932419 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5773 -225.62478995 -0.5982 -225.62023584 -0.6141 -225.61843655 -0.6286 -225.61040070 -0.6411 -225.61316919 -0.6490 -225.62665064 -0.6623 -225.66058484 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.336926 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.624631 s ] [ CPU TIME: 989.588856 s ] <<<<< .. * Energy of state 1 -225.0122901101165 * S^2 of state 1 0.3027728901732866E-01 * Saved determinants 640 -------------------------------------------------------------------------------- * Number of unique beta determinants 186 * Number of unique alpha determinants 185 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.336926 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.690849 s ] [ CPU TIME: 993.897218 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 1.336926 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.691224 s ] [ CPU TIME: 993.924228 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.0122901101165 .. >>>>> [ RES MEM : 1.336926 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.696136 s ] [ CPU TIME: 994.271409 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 1.336926 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.696517 s ] [ CPU TIME: 994.297963 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) 0.1131348609924316E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5237732658 0.127 1.9834484283 0.1595114251 1.0850 385 -225.6416446443 0.522E-02 2.0166093872 0.2156434694 2.1471 628 -225.6438197901 0.00 2.0130376973 0.2170815501 3.0721 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.337646 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.786305 s ] [ CPU TIME: 1207.837242 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 1.337646 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.786697 s ] [ CPU TIME: 1207.864232 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 0.2542796999497264 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.01229011 # PT2 -0.63152968 0.00000000 # rPT2 -0.51888855 0.00000000 # # E+PT2 -225.64381979 0.00000000 # E+rPT2 -225.53117866 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 3.027728901732866E-002 E = -225.012290110117 Variance = 2.01303769731085 PT norm = 0.465920111240351 PT2 = -0.631529679979264 rPT2 = -0.518888549373749 E+PT2 = -225.643819790096 +/- 0.000000000000000E+000 E+rPT2 = -225.531178659490 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.054431331042 Vee = 239.589850225820 Vecp = 0.000000000000000E+000 T = 224.947941274042 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5521 -225.58873697 -0.5773 -225.60282027 -0.5982 -225.60718760 -0.6141 -225.60910457 -0.6286 -225.60620487 -0.6411 -225.60852839 -0.6490 -225.61759484 =========== =================== * Number of unique alpha determinants 317 * Number of unique beta determinants 316 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 1.337688 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.835744 s ] [ CPU TIME: 1211.231256 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 1.337688 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.836666 s ] [ CPU TIME: 1211.295711 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.337688 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.837720 s ] [ CPU TIME: 1211.369164 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.337688 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.838473 s ] [ CPU TIME: 1211.422561 s ] <<<<< .. .. >>>>> [ RES MEM : 1.337688 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.838827 s ] [ CPU TIME: 1211.447350 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) 0.2758584916591644E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.0123579147 0.030328 0.211E-01 2 -225.0574383577 0.037418 0.192E-02 3 -225.0580994596 0.036093 0.770E-04 4 -225.0581732164 0.036504 0.113E-05 5 -225.0581751394 0.036514 0.198E-07 6 -225.0581751739 0.036507 0.420E-09 7 -225.0581751747 0.036506 0.870E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.338528 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.866308 s ] [ CPU TIME: 1213.390443 s ] <<<<< .. .. >>>>> [ RES MEM : 1.338528 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.866709 s ] [ CPU TIME: 1213.418708 s ] <<<<< .. * Energy of state 1 -225.0581751746660 * S^2 of state 1 0.3650624841573746E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.338772 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.947062 s ] [ CPU TIME: 1218.233707 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 1.338772 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.947442 s ] [ CPU TIME: 1218.260980 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 61 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.0581751746660 .. >>>>> [ RES MEM : 1.338772 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.958108 s ] [ CPU TIME: 1219.015957 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 1.338772 GB ] [ VIRT MEM : 7.960747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.958494 s ] [ CPU TIME: 1219.043005 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 61 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1824674606323242E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.6230709396 0.357E-03 1.8883295097 0.1841224382 1.6740 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.337025 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.089570 s ] [ CPU TIME: 1364.816669 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 1.337025 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.089947 s ] [ CPU TIME: 1364.842143 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 61 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3183388904747682 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.05817517 # PT2 -0.56498456 0.00018318 # rPT2 -0.47712260 0.00015469 # # E+PT2 -225.62315973 0.00018318 # E+rPT2 -225.53529777 0.00015469 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 3.650624841573746E-002 E = -225.058175174666 Variance = 1.88848861922440 PT norm = 0.429126607369567 PT2 = -0.564984555507015 rPT2 = -0.477122598330253 E+PT2 = -225.623159730173 +/- 1.831755172445752E-004 E+rPT2 = -225.535297772996 +/- 1.546895006002241E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.055846864494 Vee = 239.517744519183 Vecp = 0.000000000000000E+000 T = 224.975577449582 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5189 -225.58235338 -0.5521 -225.58491267 -0.5773 -225.59267123 -0.5982 -225.59718155 -0.6141 -225.59993388 -0.6286 -225.59949885 -0.6411 -225.60172992 =========== =================== * Number of unique alpha determinants 539 * Number of unique beta determinants 541 .. >>>>> [ RES MEM : 1.337261 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.142030 s ] [ CPU TIME: 1368.419357 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) 0.5117855966091156E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.0582462970 0.036484 0.226E-01 2 -225.1113376502 0.040596 0.180E-02 3 -225.1120632916 0.038902 0.714E-04 4 -225.1121402035 0.039173 0.117E-05 5 -225.1121422507 0.039186 0.304E-07 6 -225.1121423052 0.039181 0.759E-09 7 -225.1121423065 0.039181 0.157E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.340141 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.234512 s ] [ CPU TIME: 1374.980658 s ] <<<<< .. .. >>>>> [ RES MEM : 1.340141 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.234901 s ] [ CPU TIME: 1375.009465 s ] <<<<< .. * Energy of state 1 -225.1121423065018 * S^2 of state 1 0.3918131344944004E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.340168 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.344361 s ] [ CPU TIME: 1381.019338 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 1.340168 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.344707 s ] [ CPU TIME: 1381.044412 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 77 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.1121423065018 .. >>>>> [ RES MEM : 1.340199 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.353092 s ] [ CPU TIME: 1381.644709 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 1.340199 GB ] [ VIRT MEM : 7.973309 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.353467 s ] [ CPU TIME: 1381.672028 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 77 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3211016654968261E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.6041531868 0.102E-02 1.7339620994 0.1513963728 3.0108 13 -225.6046857019 0.175E-03 1.7378848623 0.1514472491 4.2657 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.351688 GB ] [ VIRT MEM : 7.973389 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.053092 s ] [ CPU TIME: 1706.827636 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 1.351688 GB ] [ VIRT MEM : 7.973389 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.053471 s ] [ CPU TIME: 1706.853505 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 77 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3928767351940805 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.11214231 # PT2 -0.49249221 0.00014671 # rPT2 -0.42772442 0.00012742 # # E+PT2 -225.60463452 0.00014671 # E+rPT2 -225.53986672 0.00012742 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 3.918131344944004E-002 E = -225.112142306502 Variance = 1.73790157284909 PT norm = 0.389132532057683 PT2 = -0.492492212395908 rPT2 = -0.427724415904689 E+PT2 = -225.604634518898 +/- 1.467123127688281E-004 E+rPT2 = -225.539866722407 +/- 1.274181331310617E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.048963054720 Vee = 239.429906148270 Vecp = 0.000000000000000E+000 T = 225.002564878884 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4771 -225.57942792 -0.5189 -225.58063546 -0.5521 -225.58238755 -0.5773 -225.58708781 -0.5982 -225.59058893 -0.6141 -225.59308694 -0.6286 -225.59356544 =========== =================== * Number of unique alpha determinants 971 * Number of unique beta determinants 975 .. >>>>> [ RES MEM : 1.352036 GB ] [ VIRT MEM : 7.973389 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.110830 s ] [ CPU TIME: 1710.745010 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) 0.9795039892196655E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.1122172070 0.039198 0.233E-01 2 -225.1708873922 0.038520 0.174E-02 3 -225.1716968468 0.036755 0.705E-04 4 -225.1717843904 0.036899 0.134E-05 5 -225.1717868994 0.036881 0.463E-07 6 -225.1717869858 0.036870 0.109E-08 7 -225.1717869880 0.036871 0.262E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.358875 GB ] [ VIRT MEM : 7.977989 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.176974 s ] [ CPU TIME: 1715.414459 s ] <<<<< .. .. >>>>> [ RES MEM : 1.357697 GB ] [ VIRT MEM : 7.975689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.177568 s ] [ CPU TIME: 1715.456999 s ] <<<<< .. * Energy of state 1 -225.1717869879877 * S^2 of state 1 0.3687062593118198E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.357697 GB ] [ VIRT MEM : 7.975689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.366093 s ] [ CPU TIME: 1725.173839 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 1.357697 GB ] [ VIRT MEM : 7.975689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.366481 s ] [ CPU TIME: 1725.201487 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 93 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.1717869879877 .. >>>>> [ RES MEM : 1.357807 GB ] [ VIRT MEM : 7.975170 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.374365 s ] [ CPU TIME: 1725.758960 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 1.357807 GB ] [ VIRT MEM : 7.975170 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.374776 s ] [ CPU TIME: 1725.788147 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 93 * pt2_n_tasks_max 1 * Number of tasks 5120 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.5983653068542481E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5920007382 0.194E-02 1.5793443664 0.1208796441 5.6211 17 -225.5916452057 0.446E-03 1.5757897251 0.1208756811 6.6743 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.409225 GB ] [ VIRT MEM : 8.036076 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33.602748 s ] [ CPU TIME: 2232.669387 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 1.409225 GB ] [ VIRT MEM : 8.036076 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33.603139 s ] [ CPU TIME: 2232.698182 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 93 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4731435043787413 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.17178699 # PT2 -0.41991229 0.00041563 # rPT2 -0.37462308 0.00037080 # # E+PT2 -225.59169928 0.00041563 # E+rPT2 -225.54641006 0.00037080 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 3.687062593118198E-002 E = -225.171786987988 Variance = 1.57588892197083 PT norm = 0.347696366633291 PT2 = -0.419912294290455 rPT2 = -0.374623075474212 E+PT2 = -225.591699282278 +/- 4.156279060327905E-004 E+rPT2 = -225.546410063462 +/- 3.708007756096085E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.063580501876 Vee = 239.349570921926 Vecp = 0.000000000000000E+000 T = 225.037872870898 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4277 -225.59257249 -0.4771 -225.58684074 -0.5189 -225.58517393 -0.5521 -225.58514079 -0.5773 -225.58747992 -0.5982 -225.58959098 -0.6141 -225.59128300 =========== =================== * Number of unique alpha determinants 1708 * Number of unique beta determinants 1706 .. >>>>> [ RES MEM : 1.410255 GB ] [ VIRT MEM : 8.036076 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33.672231 s ] [ CPU TIME: 2237.571850 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) 0.1875059679150581E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.1717941328 0.036864 0.228E-01 2 -225.2342756770 0.034633 0.150E-02 3 -225.2351179630 0.033211 0.753E-04 4 -225.2352152659 0.033261 0.175E-05 5 -225.2352183468 0.033245 0.747E-07 6 -225.2352184808 0.033234 0.212E-08 7 -225.2352184851 0.033233 0.572E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.421028 GB ] [ VIRT MEM : 8.045254 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33.818779 s ] [ CPU TIME: 2248.056616 s ] <<<<< .. .. >>>>> [ RES MEM : 1.417431 GB ] [ VIRT MEM : 8.036758 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33.819718 s ] [ CPU TIME: 2248.124525 s ] <<<<< .. * Energy of state 1 -225.2352184851179 * S^2 of state 1 0.3323332308409045E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.421600 GB ] [ VIRT MEM : 8.036758 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34.103929 s ] [ CPU TIME: 2261.204135 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 1.421600 GB ] [ VIRT MEM : 8.036758 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34.104333 s ] [ CPU TIME: 2261.233555 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 * PT2 Energy denominator -225.2352184851179 .. >>>>> [ RES MEM : 1.414547 GB ] [ VIRT MEM : 8.024357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34.114559 s ] [ CPU TIME: 2261.966859 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 1.414547 GB ] [ VIRT MEM : 8.024357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34.114959 s ] [ CPU TIME: 2261.996035 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 * Number of tasks 10608 * Number of fragmented tasks 368 * Number of threads for PT2 72 * Memory (Gb) 0.1153252899646759 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5833870990 0.215E-02 1.4027214044 0.0930872442 5.6454 9 -225.5848348586 0.777E-03 1.4089856867 0.0934107627 6.9953 13 -225.5848406343 0.587E-03 1.4083513726 0.0934371007 8.0055 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.546993 GB ] [ VIRT MEM : 8.157558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 43.480474 s ] [ CPU TIME: 2924.137358 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 1.546993 GB ] [ VIRT MEM : 8.157558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 43.480890 s ] [ CPU TIME: 2924.167226 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5557751733129923 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.23521849 # PT2 -0.34946205 0.00056604 # rPT2 -0.31960500 0.00051768 # # E+PT2 -225.58468054 0.00056604 # E+rPT2 -225.55482349 0.00051768 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 3.323332308409045E-002 E = -225.235218485118 Variance = 1.40721766303001 PT norm = 0.305644560962957 PT2 = -0.349462053557084 rPT2 = -0.319605002429406 E+PT2 = -225.584680538675 +/- 5.660440229206050E-004 E+rPT2 = -225.554823487547 +/- 5.176828198634146E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.081282046170 Vee = 239.266926273583 Vecp = 0.000000000000000E+000 T = 225.074787566405 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3746 -225.60369784 -0.4277 -225.59880155 -0.4771 -225.59375234 -0.5189 -225.59112193 -0.5521 -225.59003402 -0.5773 -225.59086764 -0.5982 -225.59188805 =========== =================== * Number of unique alpha determinants 3075 * Number of unique beta determinants 3075 .. >>>>> [ RES MEM : 1.549122 GB ] [ VIRT MEM : 8.153652 GB ] <<<<< .. .. >>>>> [ WALL TIME: 43.584174 s ] [ CPU TIME: 2931.432293 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) 0.3636924922466278E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.2352189633 0.033235 0.209E-01 2 -225.2978217642 0.028450 0.120E-02 3 -225.2986629235 0.027383 0.881E-04 4 -225.2987747734 0.027522 0.203E-05 5 -225.2987785787 0.027520 0.107E-06 6 -225.2987787765 0.027510 0.358E-08 7 -225.2987787844 0.027510 0.125E-09 8 -225.2987787847 0.027510 0.437E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.569885 GB ] [ VIRT MEM : 8.177444 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.016206 s ] [ CPU TIME: 2962.425357 s ] <<<<< .. .. >>>>> [ RES MEM : 1.561775 GB ] [ VIRT MEM : 8.163574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.017731 s ] [ CPU TIME: 2962.535299 s ] <<<<< .. * Energy of state 1 -225.2987787846953 * S^2 of state 1 0.2751005865502315E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.566193 GB ] [ VIRT MEM : 8.163574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.424008 s ] [ CPU TIME: 2980.521718 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 1.566193 GB ] [ VIRT MEM : 8.163574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.424443 s ] [ CPU TIME: 2980.553427 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -225.2987787846953 .. >>>>> [ RES MEM : 1.555923 GB ] [ VIRT MEM : 8.148945 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.439392 s ] [ CPU TIME: 2981.626075 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 1.555923 GB ] [ VIRT MEM : 8.148945 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.439830 s ] [ CPU TIME: 2981.657739 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 21402 * Number of fragmented tasks 461 * Number of threads for PT2 72 * Memory (Gb) 0.2262656152248383 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5814647526 0.738E-03 1.2284890134 0.0697452663 7.4129 8 -225.5811371919 0.358E-03 1.2277264913 0.0696233882 9.1256 11 -225.5810677581 0.386E-03 1.2260103449 0.0696706756 10.5474 12 -225.5811624449 0.517E-03 1.2266806882 0.0696711100 11.7972 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.771362 GB ] [ VIRT MEM : 8.339222 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56.316567 s ] [ CPU TIME: 3825.420813 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 1.771362 GB ] [ VIRT MEM : 8.339222 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56.316994 s ] [ CPU TIME: 3825.451808 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6370823141249975 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.29877878 # PT2 -0.28238366 0.00051718 # rPT2 -0.26399111 0.00048349 # # E+PT2 -225.58116244 0.00051718 # E+rPT2 -225.56276989 0.00048349 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 2.751005865502315E-002 E = -225.298778784695 Variance = 1.22668068820795 PT norm = 0.263952855728895 PT2 = -0.282383660186533 rPT2 = -0.263991106737481 E+PT2 = -225.581162444882 +/- 5.171781490700591E-004 E+rPT2 = -225.562769891433 +/- 4.834926775269483E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.098954071562 Vee = 239.186730052815 Vecp = 0.000000000000000E+000 T = 225.109095512987 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3196 -225.60049032 -0.3746 -225.60189752 -0.4277 -225.59990801 -0.4771 -225.59667228 -0.5189 -225.59446645 -0.5521 -225.59326707 -0.5773 -225.59346448 =========== =================== * Number of unique alpha determinants 5482 * Number of unique beta determinants 5476 .. >>>>> [ RES MEM : 1.773453 GB ] [ VIRT MEM : 8.339222 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56.524021 s ] [ CPU TIME: 3840.133326 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) 0.7064054533839226E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.2987797026 0.027512 0.177E-01 2 -225.3570841149 0.020558 0.875E-03 3 -225.3578728812 0.019785 0.967E-04 4 -225.3579893677 0.019855 0.220E-05 5 -225.3579939359 0.019847 0.138E-06 6 -225.3579942008 0.019841 0.564E-08 7 -225.3579942137 0.019841 0.219E-09 8 -225.3579942142 0.019841 0.906E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.810123 GB ] [ VIRT MEM : 8.390503 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57.730707 s ] [ CPU TIME: 3926.790607 s ] <<<<< .. .. >>>>> [ RES MEM : 1.793831 GB ] [ VIRT MEM : 8.362663 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57.733222 s ] [ CPU TIME: 3926.971710 s ] <<<<< .. * Energy of state 1 -225.3579942141869 * S^2 of state 1 0.1984080262103268E-01 * Saved determinants 40960 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.778133 GB ] [ VIRT MEM : 8.344913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58.389983 s ] [ CPU TIME: 3955.156394 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 1.778133 GB ] [ VIRT MEM : 8.344913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58.390461 s ] [ CPU TIME: 3955.191210 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * PT2 Energy denominator -225.3579942141869 .. >>>>> [ RES MEM : 1.778564 GB ] [ VIRT MEM : 8.344913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58.404852 s ] [ CPU TIME: 3956.223996 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 1.778564 GB ] [ VIRT MEM : 8.344913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58.405319 s ] [ CPU TIME: 3956.257956 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 53078 * Number of fragmented tasks 10354 * Number of threads for PT2 72 * Memory (Gb) 0.4481462657451630 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5807415700 0.811E-03 1.0446099098 0.0506692251 8.9348 6 -225.5809306883 0.585E-03 1.0465533447 0.0506678642 10.0880 7 -225.5808025904 0.508E-03 1.0463325122 0.0506159797 11.2835 8 -225.5811024795 0.516E-03 1.0479904015 0.0506651309 12.7946 10 -225.5818411040 0.602E-03 1.0531905885 0.0507894857 13.9966 12 -225.5817183282 0.504E-03 1.0521274020 0.0507698277 15.1900 14 -225.5818517271 0.569E-03 1.0530041688 0.0507885422 17.2536 15 -225.5818344262 0.529E-03 1.0528931543 0.0507866974 18.4650 18 -225.5826036899 0.573E-03 1.0567696660 0.0509448818 20.3099 20 -225.5823427568 0.604E-03 1.0559862261 0.0508730786 21.4110 22 -225.5824767152 0.568E-03 1.0561235596 0.0509219522 22.6981 24 -225.5825457646 0.538E-03 1.0564011639 0.0509350101 23.9659 27 -225.5823667574 0.509E-03 1.0548360793 0.0509214680 26.2881 29 -225.5826244118 0.459E-03 1.0561863739 0.0509686971 27.9781 30 -225.5826027004 0.444E-03 1.0556977606 0.0509774468 29.0149 32 -225.5825105340 0.413E-03 1.0548604079 0.0509732061 30.5059 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.084549 GB ] [ VIRT MEM : 8.602356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 90.308684 s ] [ CPU TIME: 6227.707784 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 2.084549 GB ] [ VIRT MEM : 8.602356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 90.309163 s ] [ CPU TIME: 6227.742550 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7097917733254006 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.35799421 # PT2 -0.22458296 0.00040615 # rPT2 -0.21368760 0.00038644 # # E+PT2 -225.58257717 0.00040615 # E+rPT2 -225.57168182 0.00038644 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 1.984080262103268E-002 E = -225.357994214187 Variance = 1.05516061789846 PT norm = 0.225803703400961 PT2 = -0.224582958428343 rPT2 = -0.213687601899420 E+PT2 = -225.582577172615 +/- 4.061467973326966E-004 E+rPT2 = -225.571681816086 +/- 3.864431021325471E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.126064134070 Vee = 239.117754124942 Vecp = 0.000000000000000E+000 T = 225.145966073878 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2640 -225.60953937 -0.3196 -225.60531571 -0.3746 -225.60445613 -0.4277 -225.60259055 -0.4771 -225.59996309 -0.5189 -225.59796273 -0.5521 -225.59670719 =========== =================== * Number of unique alpha determinants 10292 * Number of unique beta determinants 10285 .. >>>>> [ RES MEM : 2.088165 GB ] [ VIRT MEM : 8.602356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 90.829722 s ] [ CPU TIME: 6265.053532 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) 0.1391713209450245 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.3579947782 0.019842 0.136E-01 2 -225.4071149185 0.012211 0.549E-03 3 -225.4078510458 0.011769 0.103E-03 4 -225.4079542158 0.011836 0.253E-05 5 -225.4079597601 0.011836 0.174E-06 6 -225.4079601109 0.011834 0.729E-08 7 -225.4079601294 0.011834 0.275E-09 8 -225.4079601302 0.011834 0.137E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.158264 GB ] [ VIRT MEM : 8.704906 GB ] <<<<< .. .. >>>>> [ WALL TIME: 94.642229 s ] [ CPU TIME: 6538.866471 s ] <<<<< .. .. >>>>> [ RES MEM : 2.125290 GB ] [ VIRT MEM : 8.649235 GB ] <<<<< .. .. >>>>> [ WALL TIME: 94.646940 s ] [ CPU TIME: 6539.205351 s ] <<<<< .. * Energy of state 1 -225.4079601302093 * S^2 of state 1 0.1183390080009971E-01 * Saved determinants 81920 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.092876 GB ] [ VIRT MEM : 8.612122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 95.784626 s ] [ CPU TIME: 6585.159053 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 2.092876 GB ] [ VIRT MEM : 8.612122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 95.785210 s ] [ CPU TIME: 6585.201451 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * PT2 Energy denominator -225.4079601302093 .. >>>>> [ RES MEM : 2.102699 GB ] [ VIRT MEM : 8.621910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 95.814826 s ] [ CPU TIME: 6587.327793 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 2.102699 GB ] [ VIRT MEM : 8.621910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 95.815396 s ] [ CPU TIME: 6587.369192 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * Number of tasks 116700 * Number of fragmented tasks 15251 * Number of threads for PT2 72 * Memory (Gb) 0.8919075667858124 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5849962626 0.134E-02 0.8972709747 0.0371299504 11.4441 4 -225.5854321808 0.102E-02 0.8986758707 0.0372476820 13.3863 5 -225.5843503053 0.128E-02 0.8947566954 0.0369658743 15.3441 6 -225.5843632328 0.101E-02 0.8956933749 0.0369362847 17.2759 7 -225.5842464805 0.855E-03 0.8957702335 0.0368898957 19.2971 9 -225.5841783695 0.708E-03 0.8941182532 0.0369007524 21.6851 10 -225.5843743582 0.602E-03 0.8952960574 0.0369378730 23.1861 12 -225.5842228577 0.726E-03 0.8935908051 0.0369303165 26.6714 15 -225.5845102376 0.616E-03 0.8940945038 0.0370193727 30.1754 18 -225.5846308406 0.627E-03 0.8941191043 0.0370607582 32.5404 19 -225.5849048093 0.654E-03 0.8954619009 0.0371168908 34.0947 20 -225.5847409713 0.642E-03 0.8944451638 0.0370877319 35.3393 22 -225.5849412857 0.646E-03 0.8968858465 0.0370873326 36.9575 24 -225.5853397473 0.675E-03 0.8991401962 0.0371550982 39.8331 25 -225.5855211885 0.673E-03 0.9003608266 0.0371825455 41.9427 28 -225.5853591814 0.616E-03 0.8997788496 0.0371428206 44.5271 29 -225.5854412443 0.599E-03 0.9000762995 0.0371622886 46.3361 30 -225.5855233228 0.597E-03 0.9003101909 0.0371844910 48.0540 32 -225.5855814452 0.563E-03 0.9008092814 0.0371882904 50.1321 34 -225.5854341307 0.540E-03 0.8998202068 0.0371655016 57.0734 41 -225.5852696678 0.470E-03 0.8980829013 0.0371562992 59.0371 42 -225.5853598806 0.468E-03 0.8985891976 0.0371733271 60.3501 44 -225.5852379655 0.466E-03 0.8978595556 0.0371505125 61.6371 45 -225.5852419148 0.455E-03 0.8977997629 0.0371535766 62.6683 47 -225.5852292841 0.427E-03 0.8979972828 0.0371424245 64.7391 50 -225.5852457753 0.403E-03 0.8981537544 0.0371450447 67.0031 52 -225.5853165477 0.387E-03 0.8984492783 0.0371612131 68.4081 54 -225.5853369264 0.378E-03 0.8987232338 0.0371604564 70.6107 58 -225.5854037402 0.356E-03 0.8993592860 0.0371657836 72.6171 61 -225.5854204981 0.340E-03 0.8994865147 0.0371679526 74.4272 62 -225.5853614801 0.340E-03 0.8991815778 0.0371561528 75.9350 67 -225.5852813337 0.320E-03 0.8985877610 0.0371454296 77.8525 68 -225.5852512882 0.317E-03 0.8983367006 0.0371423948 79.1068 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.820580 GB ] [ VIRT MEM : 9.227940 GB ] <<<<< .. .. >>>>> [ WALL TIME: 175.630624 s ] [ CPU TIME: 12274.765112 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 2.820580 GB ] [ VIRT MEM : 9.227940 GB ] <<<<< .. .. >>>>> [ WALL TIME: 175.631225 s ] [ CPU TIME: 12274.808944 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7700530467324854 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.40796013 # PT2 -0.17733876 0.00031560 # rPT2 -0.17098616 0.00030429 # # E+PT2 -225.58529889 0.00031560 # E+rPT2 -225.57894629 0.00030429 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 1.183390080009971E-002 E = -225.407960130209 Variance = 0.898528688631529 PT norm = 0.192750384281511 PT2 = -0.177338755751694 rPT2 = -0.170986156553694 E+PT2 = -225.585298885961 +/- 3.155996686990933E-004 E+rPT2 = -225.578946286763 +/- 3.042943102411032E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.121963213149 Vee = 239.040271733507 Vecp = 0.000000000000000E+000 T = 225.169381628369 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2137 -225.60803486 -0.2640 -225.60876075 -0.3196 -225.60662490 -0.3746 -225.60572627 -0.4277 -225.60421413 -0.4771 -225.60211907 -0.5189 -225.60040611 =========== =================== * Number of unique beta determinants 20133 * Number of unique alpha determinants 20119 .. >>>>> [ RES MEM : 2.814541 GB ] [ VIRT MEM : 9.218262 GB ] <<<<< .. .. >>>>> [ WALL TIME: 177.505138 s ] [ CPU TIME: 12408.810158 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) 0.2768857404589653 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.4079603895 0.011834 0.882E-02 2 -225.4427400432 0.005945 0.288E-03 3 -225.4433934487 0.005757 0.541E-04 4 -225.4434482274 0.005790 0.388E-05 5 -225.4434544055 0.005791 0.416E-06 6 -225.4434551084 0.005790 0.188E-07 7 -225.4434551620 0.005791 0.105E-08 8 -225.4434551650 0.005791 0.605E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.953785 GB ] [ VIRT MEM : 9.422375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 192.297606 s ] [ CPU TIME: 13462.584255 s ] <<<<< .. .. >>>>> [ RES MEM : 2.887966 GB ] [ VIRT MEM : 9.311527 GB ] <<<<< .. .. >>>>> [ WALL TIME: 192.306436 s ] [ CPU TIME: 13463.219240 s ] <<<<< .. * Energy of state 1 -225.4434551649908 * S^2 of state 1 0.5790721777031290E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.818108 GB ] [ VIRT MEM : 9.237793 GB ] <<<<< .. .. >>>>> [ WALL TIME: 194.469108 s ] [ CPU TIME: 13529.805807 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 2.818108 GB ] [ VIRT MEM : 9.237793 GB ] <<<<< .. .. >>>>> [ WALL TIME: 194.469903 s ] [ CPU TIME: 13529.863169 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * PT2 Energy denominator -225.4434551649908 .. >>>>> [ RES MEM : 2.829502 GB ] [ VIRT MEM : 9.252335 GB ] <<<<< .. .. >>>>> [ WALL TIME: 194.525029 s ] [ CPU TIME: 13533.821754 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 2.829502 GB ] [ VIRT MEM : 9.252335 GB ] <<<<< .. .. >>>>> [ WALL TIME: 194.525788 s ] [ CPU TIME: 13533.876576 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * Number of tasks 234060 * Number of fragmented tasks 19953 * Number of threads for PT2 72 * Memory (Gb) 1.779430168867111 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5918417333 0.225E-02 0.7987844646 0.0291020590 21.7100 4 -225.5899080253 0.256E-02 0.7894863474 0.0286989709 26.9518 5 -225.5904310571 0.201E-02 0.7916880050 0.0288222677 28.4317 6 -225.5894314321 0.192E-02 0.7864678636 0.0286155833 32.3957 7 -225.5886134055 0.182E-02 0.7833178894 0.0284242453 35.6958 8 -225.5891898666 0.165E-02 0.7868406610 0.0285268882 38.0387 9 -225.5893846091 0.146E-02 0.7886216628 0.0285520668 42.1084 11 -225.5890735905 0.122E-02 0.7875085703 0.0284753596 44.6837 12 -225.5895048818 0.118E-02 0.7892222066 0.0285804305 48.9494 13 -225.5898655464 0.114E-02 0.7915517525 0.0286349958 60.3327 19 -225.5896540379 0.749E-03 0.7908492674 0.0285834277 62.3192 20 -225.5895372222 0.720E-03 0.7902493406 0.0285591157 65.3117 21 -225.5894223526 0.694E-03 0.7895061929 0.0285384154 67.0677 22 -225.5894935543 0.650E-03 0.7898301495 0.0285553772 69.4897 24 -225.5895945250 0.627E-03 0.7911943834 0.0285546631 71.7917 25 -225.5896544107 0.553E-03 0.7913240463 0.0285726304 75.9968 27 -225.5897174160 0.519E-03 0.7915389819 0.0285855080 79.7737 28 -225.5895747779 0.520E-03 0.7908258811 0.0285587986 81.1822 29 -225.5894662816 0.514E-03 0.7899577463 0.0285471322 84.9367 30 -225.5894124904 0.499E-03 0.7891681224 0.0285523389 87.7310 32 -225.5893870720 0.489E-03 0.7886655179 0.0285615755 90.8277 33 -225.5892760008 0.486E-03 0.7878807106 0.0285445559 93.1141 34 -225.5890014677 0.522E-03 0.7861915562 0.0284981552 104.8863 41 -225.5889272875 0.423E-03 0.7858147299 0.0284858291 106.8543 42 -225.5889806806 0.416E-03 0.7861559842 0.0284947911 108.5967 43 -225.5890083420 0.389E-03 0.7859473584 0.0285094624 111.4169 45 -225.5890454058 0.373E-03 0.7859201516 0.0285237395 115.4128 47 -225.5889484741 0.367E-03 0.7855888125 0.0284989841 117.1319 48 -225.5889753010 0.360E-03 0.7856513752 0.0285081037 120.5116 50 -225.5890104441 0.348E-03 0.7856437650 0.0285212354 123.1939 53 -225.5890931496 0.361E-03 0.7859014962 0.0285429308 124.2635 54 -225.5890842983 0.355E-03 0.7859543342 0.0285390326 130.9100 58 -225.5889594649 0.342E-03 0.7853006878 0.0285136701 132.7966 60 -225.5888580817 0.338E-03 0.7848175566 0.0284944053 135.1967 62 -225.5888549226 0.327E-03 0.7848132916 0.0284914912 137.8050 63 -225.5888548946 0.321E-03 0.7847804976 0.0284919400 139.1291 67 -225.5888328241 0.306E-03 0.7844653361 0.0284919969 142.4781 69 -225.5886594274 0.284E-03 0.7833359899 0.0284638833 145.5907 71 -225.5886536315 0.276E-03 0.7833645677 0.0284603235 148.1562 75 -225.5885085415 0.285E-03 0.7823237565 0.0284397731 150.9276 76 -225.5884836407 0.282E-03 0.7822514590 0.0284336437 152.2708 77 -225.5884719373 0.279E-03 0.7822322198 0.0284300911 154.5864 78 -225.5884118267 0.282E-03 0.7819035852 0.0284192357 155.8097 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.168682 GB ] [ VIRT MEM : 9.383904 GB ] <<<<< .. .. >>>>> [ WALL TIME: 353.661876 s ] [ CPU TIME: 24890.235265 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 3.168682 GB ] [ VIRT MEM : 9.383904 GB ] <<<<< .. .. >>>>> [ WALL TIME: 353.663312 s ] [ CPU TIME: 24890.337511 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8118137356897602 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.44345516 # PT2 -0.14496964 0.00026388 # rPT2 -0.14096309 0.00025659 # # E+PT2 -225.58842481 0.00026388 # E+rPT2 -225.58441826 0.00025659 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 5.790721777031290E-003 E = -225.443455164991 Variance = 0.782005793346901 PT norm = 0.168590237957780 PT2 = -0.144969640937763 rPT2 = -0.140963093678706 E+PT2 = -225.588424805929 +/- 2.638820090776648E-004 E+rPT2 = -225.584418258670 +/- 2.565890632350341E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.098309521050 Vee = 238.969647926615 Vecp = 0.000000000000000E+000 T = 225.180856708380 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1710 -225.61011004 -0.2137 -225.60897489 -0.2640 -225.60905289 -0.3196 -225.60752271 -0.3746 -225.60667900 -0.4277 -225.60540247 -0.4771 -225.60366526 =========== =================== * Number of unique beta determinants 40833 * Number of unique alpha determinants 40951 .. >>>>> [ RES MEM : 3.249355 GB ] [ VIRT MEM : 9.468754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 360.406533 s ] [ CPU TIME: 25373.469317 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) 0.5556704998016357 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.4434553637 0.005791 0.465E-02 2 -225.4626695577 0.002854 0.266E-03 3 -225.4632305600 0.002780 0.300E-04 4 -225.4632976751 0.002807 0.649E-05 5 -225.4633081449 0.002815 0.166E-05 6 -225.4633101329 0.002819 0.159E-06 7 -225.4633104681 0.002821 0.109E-07 8 -225.4633104956 0.002822 0.937E-09 9 -225.4633104979 0.002822 0.103E-09 10 -225.4633104981 0.002822 0.927E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.641666 GB ] [ VIRT MEM : 9.871944 GB ] <<<<< .. .. >>>>> [ WALL TIME: 424.735833 s ] [ CPU TIME: 29931.118459 s ] <<<<< .. .. >>>>> [ RES MEM : 3.334122 GB ] [ VIRT MEM : 9.504257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 424.785583 s ] [ CPU TIME: 29934.692458 s ] <<<<< .. * Energy of state 1 -225.4633104981314 * S^2 of state 1 0.2821536464935281E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.338127 GB ] [ VIRT MEM : 9.504257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 428.950820 s ] [ CPU TIME: 30032.873279 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 3.338127 GB ] [ VIRT MEM : 9.504257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 428.951994 s ] [ CPU TIME: 30032.958036 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 * PT2 Energy denominator -225.4633104981314 .. >>>>> [ RES MEM : 3.379215 GB ] [ VIRT MEM : 9.544304 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.075169 s ] [ CPU TIME: 30041.804178 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 3.379215 GB ] [ VIRT MEM : 9.544304 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.076325 s ] [ CPU TIME: 30041.887649 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 * Number of tasks 444216 * Number of fragmented tasks 23156 * Number of threads for PT2 72 * Memory (Gb) 3.554475373029709 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5919439179 0.145E-02 0.7260924818 0.0240679994 49.0069 4 -225.5913072402 0.145E-02 0.7190309839 0.0240431719 50.2631 5 -225.5908149132 0.121E-02 0.7133161409 0.0240270390 55.0729 6 -225.5904767809 0.111E-02 0.7143896270 0.0238689495 72.2661 7 -225.5900189611 0.105E-02 0.7106018629 0.0238208918 76.0539 8 -225.5892439056 0.134E-02 0.7061484761 0.0236814844 78.3226 9 -225.5891964203 0.118E-02 0.7056579537 0.0236795256 81.9371 10 -225.5896965911 0.117E-02 0.7086454336 0.0237587485 84.6101 11 -225.5893996535 0.110E-02 0.7065307519 0.0237227411 95.7602 13 -225.5907149897 0.122E-02 0.7144370578 0.0239609430 105.5011 15 -225.5910620201 0.110E-02 0.7160471646 0.0240385533 109.7451 18 -225.5905885621 0.980E-03 0.7123918471 0.0239783952 117.8981 19 -225.5904301128 0.940E-03 0.7114139334 0.0239504128 125.6138 21 -225.5904366060 0.937E-03 0.7118005149 0.0239424649 129.9984 23 -225.5903385830 0.822E-03 0.7113470018 0.0239195005 135.9211 25 -225.5905722774 0.775E-03 0.7128780146 0.0239540982 144.1011 27 -225.5906883210 0.741E-03 0.7136227303 0.0239742400 156.8381 28 -225.5907355005 0.716E-03 0.7137671732 0.0239864355 159.5556 29 -225.5906754295 0.707E-03 0.7133075573 0.0239797468 161.9051 30 -225.5908231149 0.699E-03 0.7141675315 0.0240073003 164.5912 31 -225.5908010519 0.676E-03 0.7142967846 0.0239943821 166.6764 32 -225.5906695031 0.668E-03 0.7131425079 0.0239803894 179.5922 35 -225.5905928045 0.578E-03 0.7129310071 0.0239603312 186.6446 36 -225.5906410442 0.564E-03 0.7133535528 0.0239652819 190.3091 39 -225.5908857388 0.545E-03 0.7144555974 0.0240174257 198.5641 41 -225.5908884347 0.529E-03 0.7141134640 0.0240259980 204.8611 42 -225.5908934565 0.485E-03 0.7139963315 0.0240297311 207.0194 43 -225.5909734802 0.480E-03 0.7146682758 0.0240378551 212.2441 44 -225.5910009473 0.470E-03 0.7148293265 0.0240424202 219.5101 46 -225.5908565450 0.477E-03 0.7149010107 0.0239885311 222.0751 48 -225.5908663991 0.460E-03 0.7149594382 0.0239891478 232.5971 51 -225.5909044171 0.446E-03 0.7147245692 0.0240101618 237.5470 52 -225.5908176932 0.446E-03 0.7142467747 0.0239937492 240.0456 54 -225.5908905515 0.409E-03 0.7147760362 0.0240041342 241.4511 55 -225.5908439483 0.404E-03 0.7145230055 0.0239950569 246.1157 58 -225.5908375478 0.387E-03 0.7143382718 0.0239971948 248.0144 60 -225.5908287808 0.375E-03 0.7140960696 0.0240007939 256.2181 62 -225.5909204851 0.380E-03 0.7145630687 0.0240195825 260.9611 63 -225.5909854194 0.379E-03 0.7149764065 0.0240311303 263.0731 65 -225.5909755512 0.368E-03 0.7151408373 0.0240220182 265.2401 67 -225.5909209613 0.374E-03 0.7146726756 0.0240157618 269.0916 69 -225.5909879093 0.367E-03 0.7149151709 0.0240324381 274.1492 72 -225.5909674430 0.355E-03 0.7149789652 0.0240227210 275.8065 74 -225.5909789037 0.350E-03 0.7148958065 0.0240300046 281.1441 75 -225.5909804714 0.345E-03 0.7148983883 0.0240306424 285.0811 76 -225.5909584896 0.341E-03 0.7147578497 0.0240272583 286.6492 77 -225.5909098954 0.340E-03 0.7144575065 0.0240194175 288.8169 78 -225.5909806224 0.343E-03 0.7150136582 0.0240281661 292.1841 79 -225.5909708912 0.338E-03 0.7147778378 0.0240321616 298.0211 80 -225.5910143865 0.336E-03 0.7150895190 0.0240382363 304.8139 82 -225.5909863063 0.331E-03 0.7149887188 0.0240319520 307.3583 83 -225.5910358353 0.331E-03 0.7153254673 0.0240396935 310.0471 85 -225.5910969210 0.328E-03 0.7157008138 0.0240494340 311.1441 87 -225.5910206848 0.325E-03 0.7150850541 0.0240396340 313.1321 89 -225.5910912175 0.311E-03 0.7156062399 0.0240485453 323.7011 92 -225.5910244118 0.306E-03 0.7149842035 0.0240424303 326.9573 93 -225.5909998849 0.304E-03 0.7149020068 0.0240365252 328.2056 95 -225.5910225776 0.299E-03 0.7150386867 0.0240407158 331.0101 96 -225.5910379635 0.296E-03 0.7151287901 0.0240434385 333.1701 97 -225.5909820212 0.296E-03 0.7149465646 0.0240280650 338.7821 103 -225.5908683032 0.287E-03 0.7141610294 0.0240108599 345.8380 104 -225.5908790651 0.284E-03 0.7143589636 0.0240090468 355.1152 106 -225.5908375801 0.283E-03 0.7140298842 0.0240041528 356.1420 109 -225.5907792288 0.267E-03 0.7136889591 0.0239940360 357.7606 111 -225.5907496684 0.264E-03 0.7134868930 0.0239895168 363.8211 113 -225.5907747947 0.260E-03 0.7136467255 0.0239933709 371.0341 115 -225.5907520274 0.255E-03 0.7135390575 0.0239890465 373.3571 119 -225.5906478473 0.253E-03 0.7128071254 0.0239735679 376.9294 120 -225.5906344192 0.252E-03 0.7127046083 0.0239722821 378.4481 121 -225.5906115262 0.251E-03 0.7125117289 0.0239698710 380.7290 123 -225.5906720646 0.249E-03 0.7128039111 0.0239823377 390.6411 125 -225.5906851000 0.247E-03 0.7129283334 0.0239833658 395.2162 126 -225.5907143592 0.247E-03 0.7131039102 0.0239884473 396.2464 129 -225.5906872843 0.245E-03 0.7128664657 0.0239852992 398.7516 131 -225.5906701419 0.245E-03 0.7127416435 0.0239831782 402.5451 133 -225.5907528548 0.239E-03 0.7133453748 0.0239937839 406.4626 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 4.077061 GB ] [ VIRT MEM : 9.788429 GB ] <<<<< .. .. >>>>> [ WALL TIME: 836.818307 s ] [ CPU TIME: 59215.247321 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 4.077061 GB ] [ VIRT MEM : 9.788429 GB ] <<<<< .. .. >>>>> [ WALL TIME: 836.820537 s ] [ CPU TIME: 59215.405249 s ] <<<<< .. * Number of selectors 327680 * 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 0.8345814088175231 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.46331050 # PT2 -0.12745040 0.00023760 # rPT2 -0.12446387 0.00023204 # # E+PT2 -225.59076089 0.00023760 # E+rPT2 -225.58777437 0.00023204 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 2.821536464935281E-003 E = -225.463310498131 Variance = 0.713393179055780 PT norm = 0.154903627877382 PT2 = -0.127450395014666 rPT2 = -0.124463867836536 E+PT2 = -225.590760893146 +/- 2.376036779057344E-004 E+rPT2 = -225.587774365968 +/- 2.320359443447078E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.079946630836 Vee = 238.920297867903 Vecp = 0.000000000000000E+000 T = 225.191988543737 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1410 -225.61309156 -0.1710 -225.61118485 -0.2137 -225.60985961 -0.2640 -225.60960528 -0.3196 -225.60828158 -0.3746 -225.60746638 -0.4277 -225.60632749 =========== =================== * Number of unique beta determinants 81053 * Number of unique alpha determinants 81176 .. >>>>> [ RES MEM : 3.895657 GB ] [ VIRT MEM : 9.600327 GB ] <<<<< .. .. >>>>> [ WALL TIME: 856.959470 s ] [ CPU TIME: 60652.755415 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) 1.109071705490351 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.4633106125 0.002821 0.189E-02 2 -225.4713591665 0.002171 0.205E-03 3 -225.4716968826 0.002181 0.391E-04 4 -225.4717804651 0.002218 0.133E-04 5 -225.4718044248 0.002219 0.200E-05 6 -225.4718086395 0.002230 0.216E-06 7 -225.4718092567 0.002229 0.331E-07 8 -225.4718093380 0.002227 0.446E-08 9 -225.4718093493 0.002226 0.536E-09 10 -225.4718093507 0.002226 0.631E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.498669 GB ] [ VIRT MEM : 10.322418 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1051.367201 s ] [ CPU TIME: 74409.664477 s ] <<<<< .. .. >>>>> [ RES MEM : 3.883434 GB ] [ VIRT MEM : 9.588520 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1051.443342 s ] [ CPU TIME: 74415.133576 s ] <<<<< .. * Energy of state 1 -225.4718093506852 * S^2 of state 1 0.2225797798946368E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.881134 GB ] [ VIRT MEM : 9.582436 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1059.320791 s ] [ CPU TIME: 74555.666150 s ] <<<<< .. * Number of generators 655352 .. >>>>> [ RES MEM : 3.881134 GB ] [ VIRT MEM : 9.582436 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1059.322716 s ] [ CPU TIME: 74555.800955 s ] <<<<< .. * Number of selectors 655352 * Number of comb teeth 100 * pt2_n_tasks_max 66 * PT2 Energy denominator -225.4718093506852 .. >>>>> [ RES MEM : 3.958103 GB ] [ VIRT MEM : 9.660069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1059.639624 s ] [ CPU TIME: 74578.267860 s ] <<<<< .. * Number of generators 655352 .. >>>>> [ RES MEM : 3.958103 GB ] [ VIRT MEM : 9.660069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1059.641466 s ] [ CPU TIME: 74578.400704 s ] <<<<< .. * Number of selectors 655352 * Number of comb teeth 100 * pt2_n_tasks_max 66 * Number of tasks 881899 * Number of fragmented tasks 24973 * Number of threads for PT2 72 * Memory (Gb) 7.104602340757847 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5904857381 0.329E-02 0.6820026658 0.0217343895 100.8579 4 -225.5897262841 0.236E-02 0.6759951838 0.0216735871 125.4798 5 -225.5900842896 0.168E-02 0.6783263176 0.0217148808 128.7374 6 -225.5894009785 0.154E-02 0.6728190690 0.0216338086 142.5408 7 -225.5899355066 0.140E-02 0.6741124735 0.0217979930 155.3886 8 -225.5897208075 0.126E-02 0.6738675568 0.0217222992 157.4262 9 -225.5899606836 0.113E-02 0.6757642800 0.0217361454 172.5198 10 -225.5899836054 0.101E-02 0.6763420702 0.0217205695 176.8846 11 -225.5900245990 0.909E-03 0.6757093709 0.0217629538 179.6389 12 -225.5905258532 0.957E-03 0.6788253427 0.0218452706 186.6838 13 -225.5908295330 0.932E-03 0.6818876305 0.0218614161 204.3075 14 -225.5913313726 0.100E-02 0.6847827204 0.0219498051 219.2319 17 -225.5919143028 0.873E-03 0.6883073423 0.0220491311 237.0178 19 -225.5917452972 0.824E-03 0.6862863330 0.0220459140 247.9638 20 -225.5917985212 0.763E-03 0.6862458394 0.0220653266 249.4189 21 -225.5919291701 0.737E-03 0.6869955394 0.0220891862 269.9149 22 -225.5918929170 0.703E-03 0.6866575317 0.0220851024 271.0780 23 -225.5919387227 0.651E-03 0.6870579255 0.0220910170 273.8739 24 -225.5920360412 0.631E-03 0.6876880655 0.0221089810 279.2359 25 -225.5920306082 0.605E-03 0.6876547336 0.0221078488 295.3869 27 -225.5923240628 0.636E-03 0.6897873091 0.0221510837 304.4309 28 -225.5922787035 0.614E-03 0.6891223269 0.0221555213 329.6879 30 -225.5921862680 0.577E-03 0.6877372564 0.0221691011 340.0688 31 -225.5920295956 0.579E-03 0.6869825990 0.0221360007 343.7048 32 -225.5921462436 0.573E-03 0.6879872897 0.0221496102 348.3359 34 -225.5919414455 0.535E-03 0.6866875178 0.0221157484 381.6459 39 -225.5918223643 0.492E-03 0.6854931150 0.0221095625 387.7969 41 -225.5917894205 0.480E-03 0.6851909142 0.0221054554 411.8939 42 -225.5918607151 0.473E-03 0.6858625601 0.0221116390 419.1109 43 -225.5919012438 0.472E-03 0.6863190005 0.0221116620 427.3759 45 -225.5920673844 0.465E-03 0.6871516638 0.0221432531 446.8244 48 -225.5920363585 0.432E-03 0.6868544953 0.0221414733 458.3409 49 -225.5919965630 0.425E-03 0.6865223574 0.0221380526 459.7956 50 -225.5919244600 0.423E-03 0.6859799997 0.0221300330 462.8019 51 -225.5919545472 0.416E-03 0.6861815848 0.0221349714 471.2068 52 -225.5920005891 0.396E-03 0.6861018891 0.0221547194 476.1069 53 -225.5919197413 0.397E-03 0.6857859516 0.0221352884 492.3596 58 -225.5919369545 0.364E-03 0.6861290556 0.0221322271 506.9198 61 -225.5918306406 0.346E-03 0.6852441948 0.0221196762 509.7788 62 -225.5918828168 0.344E-03 0.6854589874 0.0221310213 514.8181 63 -225.5918650657 0.339E-03 0.6852594385 0.0221312164 534.3588 68 -225.5920392893 0.324E-03 0.6861286215 0.0221689054 538.8908 69 -225.5920553711 0.320E-03 0.6861776259 0.0221731126 540.6381 70 -225.5920779992 0.316E-03 0.6863833266 0.0221746426 561.1999 71 -225.5921039882 0.312E-03 0.6866148384 0.0221784234 562.8259 74 -225.5920408657 0.306E-03 0.6862465661 0.0221658402 568.6930 76 -225.5921042820 0.301E-03 0.6866785019 0.0221766290 587.6779 78 -225.5921139111 0.294E-03 0.6867283939 0.0221783403 604.2729 80 -225.5921311247 0.289E-03 0.6868851777 0.0221790745 612.5229 83 -225.5921267725 0.284E-03 0.6869540200 0.0221736580 616.9319 84 -225.5920669020 0.287E-03 0.6864652733 0.0221675123 621.0809 86 -225.5920923650 0.282E-03 0.6865866081 0.0221730437 622.8529 88 -225.5921224385 0.279E-03 0.6866706186 0.0221802552 625.3269 89 -225.5921181157 0.276E-03 0.6866153748 0.0221799994 635.5979 90 -225.5921664851 0.277E-03 0.6868571919 0.0221895639 640.4898 91 -225.5921690872 0.274E-03 0.6868017171 0.0221918003 660.4868 92 -225.5921917347 0.272E-03 0.6869548265 0.0221954485 670.7759 98 -225.5921628755 0.276E-03 0.6865645024 0.0221975438 684.6478 100 -225.5921563221 0.271E-03 0.6864993382 0.0221979945 694.3758 101 -225.5921949115 0.271E-03 0.6866959167 0.0222051017 699.6698 104 -225.5921596562 0.266E-03 0.6864436453 0.0222000744 704.2571 105 -225.5922602613 0.267E-03 0.6869434733 0.0222216615 716.0348 112 -225.5923244621 0.253E-03 0.6874000861 0.0222312718 718.8749 114 -225.5922406408 0.256E-03 0.6868106675 0.0222195902 740.5408 119 -225.5921405451 0.239E-03 0.6864653091 0.0221958739 748.1410 120 -225.5921135929 0.239E-03 0.6863258337 0.0221907783 756.9148 121 -225.5921011585 0.237E-03 0.6862453497 0.0221886812 762.9808 123 -225.5920711539 0.236E-03 0.6860771522 0.0221826312 772.1058 124 -225.5920705169 0.234E-03 0.6860344775 0.0221835584 774.4750 125 -225.5920709971 0.232E-03 0.6860459079 0.0221837263 776.3843 126 -225.5921231951 0.236E-03 0.6863651948 0.0221926510 785.6721 127 -225.5922253708 0.233E-03 0.6869100298 0.0222116911 791.8089 131 -225.5922813372 0.231E-03 0.6873687057 0.0222177615 794.0733 133 -225.5922918207 0.229E-03 0.6874172805 0.0222201158 807.1521 134 -225.5922522934 0.231E-03 0.6871326752 0.0222145556 808.6025 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 4.170406 GB ] [ VIRT MEM : 9.737690 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1870.816623 s ] [ CPU TIME: 132593.066176 s ] <<<<< .. * Number of generators 655352 .. >>>>> [ RES MEM : 4.170406 GB ] [ VIRT MEM : 9.737690 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1870.818499 s ] [ CPU TIME: 132593.200593 s ] <<<<< .. * Number of selectors 655352 * 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 0.8437903795324442 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.47180935 # PT2 -0.12044294 0.00023089 # rPT2 -0.11782550 0.00022587 # # E+PT2 -225.59225229 0.00023089 # E+rPT2 -225.58963485 0.00022587 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 2.225797798946368E-003 E = -225.471809350685 Variance = 0.687132675175622 PT norm = 0.149045481747885 PT2 = -0.120442942739361 rPT2 = -0.117825501579944 E+PT2 = -225.592252293425 +/- 2.308861571434843E-004 E+rPT2 = -225.589634852265 +/- 2.258685868558282E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.073981548762 Vee = 238.896563023570 Vecp = 0.000000000000000E+000 T = 225.201259453442 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1245 -225.62265694 -0.1410 -225.61554035 -0.1710 -225.61255486 -0.2137 -225.61084893 -0.2640 -225.61031734 -0.3196 -225.60902884 -0.3746 -225.60820239 =========== =================== * Number of unique beta determinants 148999 * Number of unique alpha determinants 152182 .. >>>>> [ RES MEM : 4.074951 GB ] [ VIRT MEM : 9.724419 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1919.102237 s ] [ CPU TIME: 136031.850828 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) 2.187975075095892 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.4718093526 0.002226 0.784E-03 2 -225.4751432486 0.002588 0.755E-04 3 -225.4752579911 0.002638 0.159E-04 4 -225.4752840618 0.002692 0.302E-05 5 -225.4752900887 0.002716 0.375E-06 6 -225.4752909028 0.002722 0.436E-07 7 -225.4752910181 0.002721 0.616E-08 8 -225.4752910351 0.002720 0.788E-09 9 -225.4752910371 0.002720 0.103E-09 10 -225.4752910374 0.002720 0.148E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.001301 GB ] [ VIRT MEM : 10.883163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2389.449855 s ] [ CPU TIME: 169215.162140 s ] <<<<< .. .. >>>>> [ RES MEM : 3.770985 GB ] [ VIRT MEM : 9.416843 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2389.596679 s ] [ CPU TIME: 169220.981668 s ] <<<<< .. * Energy of state 1 -225.4752910373738 * S^2 of state 1 0.2719651392175785E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.693668 GB ] [ VIRT MEM : 9.278942 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2405.166667 s ] [ CPU TIME: 169467.035851 s ] <<<<< .. * Number of generators 1310639 .. >>>>> [ RES MEM : 3.693668 GB ] [ VIRT MEM : 9.278942 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2405.169939 s ] [ CPU TIME: 169467.271344 s ] <<<<< .. * Number of selectors 1310639 * Number of comb teeth 100 * pt2_n_tasks_max 132 * PT2 Energy denominator -225.4752910373738 .. >>>>> [ RES MEM : 3.854145 GB ] [ VIRT MEM : 9.440102 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2405.894069 s ] [ CPU TIME: 169518.817032 s ] <<<<< .. * Number of generators 1310639 .. >>>>> [ RES MEM : 3.854145 GB ] [ VIRT MEM : 9.440102 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2405.897310 s ] [ CPU TIME: 169519.050193 s ] <<<<< .. * Number of selectors 1310639 * Number of comb teeth 100 * pt2_n_tasks_max 132 * Number of tasks 1676930 * Number of fragmented tasks 25727 * Number of threads for PT2 72 * Memory (Gb) 14.20485473249108 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5942147894 0.245E-02 0.6829481023 0.0217594849 211.8864 4 -225.5942914265 0.164E-02 0.6820952580 0.0218237208 223.3238 5 -225.5940880725 0.113E-02 0.6848497525 0.0216704870 265.4097 7 -225.5929938258 0.118E-02 0.6756554703 0.0215715792 300.7986 8 -225.5928932006 0.957E-03 0.6766987522 0.0215040472 354.0441 9 -225.5933702406 0.994E-03 0.6811729354 0.0215388545 374.1551 12 -225.5933495546 0.872E-03 0.6799355423 0.0215612587 408.9804 14 -225.5937792322 0.927E-03 0.6817299534 0.0216588959 439.0723 15 -225.5935288991 0.894E-03 0.6802896532 0.0216109967 461.2611 18 -225.5931290148 0.872E-03 0.6780192329 0.0215352355 465.9621 19 -225.5931487685 0.762E-03 0.6784260179 0.0215285816 525.8461 20 -225.5929309280 0.755E-03 0.6773262596 0.0214845139 543.3531 22 -225.5928618441 0.704E-03 0.6765897090 0.0214826712 554.3061 24 -225.5928550066 0.647E-03 0.6762696942 0.0214906217 560.2121 25 -225.5927691734 0.626E-03 0.6758092444 0.0214741609 586.0291 27 -225.5930523949 0.590E-03 0.6776566048 0.0215246310 614.7441 28 -225.5933420029 0.639E-03 0.6789186516 0.0215862590 651.9618 29 -225.5933304168 0.617E-03 0.6784687017 0.0215946305 680.5349 31 -225.5931677230 0.587E-03 0.6771283444 0.0215795396 700.2385 32 -225.5932250444 0.571E-03 0.6776586874 0.0215859044 715.2171 34 -225.5932127848 0.543E-03 0.6773750009 0.0215889629 737.7715 35 -225.5933374046 0.542E-03 0.6780625616 0.0216128457 747.7992 36 -225.5932604758 0.532E-03 0.6773756035 0.0216070785 763.6512 38 -225.5932988793 0.505E-03 0.6777842160 0.0216060466 769.2492 39 -225.5932441078 0.495E-03 0.6771573707 0.0216044992 805.9321 41 -225.5932752304 0.473E-03 0.6776689918 0.0215988693 821.4001 42 -225.5934099828 0.481E-03 0.6784212383 0.0216226960 870.4362 43 -225.5933780585 0.469E-03 0.6782281698 0.0216177839 909.5621 45 -225.5932824034 0.460E-03 0.6774560426 0.0216054559 920.3291 50 -225.5932261459 0.441E-03 0.6771988563 0.0215925866 922.3661 51 -225.5932062826 0.432E-03 0.6768922475 0.0215950564 961.2321 52 -225.5932844526 0.422E-03 0.6775273980 0.0216023148 965.3231 55 -225.5933423787 0.406E-03 0.6779675175 0.0216102968 972.8063 56 -225.5932852719 0.403E-03 0.6776866312 0.0215982392 1005.8031 58 -225.5932946490 0.389E-03 0.6778693491 0.0215955990 1021.6051 64 -225.5932073533 0.381E-03 0.6771010508 0.0215843371 1030.8142 65 -225.5931754558 0.369E-03 0.6769456923 0.0215791090 1032.7591 67 -225.5932136138 0.360E-03 0.6772263869 0.0215838881 1071.8061 68 -225.5932169735 0.355E-03 0.6773842464 0.0215802189 1105.9931 69 -225.5931954870 0.350E-03 0.6773223722 0.0215749459 1109.1901 74 -225.5930965484 0.345E-03 0.6767132298 0.0215584280 1173.4811 77 -225.5932055676 0.355E-03 0.6773310069 0.0215781624 1207.9693 80 -225.5931588201 0.358E-03 0.6767657496 0.0215785533 1209.6851 84 -225.5931024302 0.350E-03 0.6765566280 0.0215647675 1213.1972 85 -225.5931068676 0.345E-03 0.6765204471 0.0215682043 1285.5141 92 -225.5931925517 0.330E-03 0.6769724018 0.0215833214 1300.7411 93 -225.5932191386 0.329E-03 0.6769931405 0.0215922656 1305.3013 96 -225.5932603862 0.325E-03 0.6774329244 0.0215949019 1313.3442 97 -225.5932468762 0.322E-03 0.6772799051 0.0215946610 1327.9272 103 -225.5931363628 0.315E-03 0.6765534824 0.0215767105 1341.6662 104 -225.5931562870 0.313E-03 0.6767787250 0.0215778226 1394.1765 105 -225.5931426471 0.310E-03 0.6767529518 0.0215740883 1430.5272 114 -225.5932556623 0.295E-03 0.6774957005 0.0215892904 1483.0331 122 -225.5932605241 0.280E-03 0.6775219240 0.0215908485 1495.2571 123 -225.5932122900 0.282E-03 0.6772388735 0.0215826970 1498.0598 124 -225.5931916272 0.281E-03 0.6772523776 0.0215759289 1508.2851 125 -225.5932095633 0.279E-03 0.6773605499 0.0215796660 1521.9382 126 -225.5932075988 0.277E-03 0.6773614348 0.0215788897 1542.3131 127 -225.5932408250 0.277E-03 0.6775526155 0.0215848577 1545.2562 128 -225.5932241282 0.272E-03 0.6775885877 0.0215778704 1568.6883 131 -225.5932647021 0.270E-03 0.6779663311 0.0215811778 1584.5628 135 -225.5933469853 0.273E-03 0.6785227911 0.0215935950 1590.6637 137 -225.5932690905 0.264E-03 0.6781330354 0.0215781789 1600.2709 138 -225.5932843726 0.262E-03 0.6782546289 0.0215799557 1648.9952 139 -225.5932897068 0.260E-03 0.6782552147 0.0215816358 1673.3545 148 -225.5933210397 0.245E-03 0.6785802335 0.0215829171 1681.8227 149 -225.5933288710 0.244E-03 0.6786666726 0.0215834561 1701.8072 153 -225.5933196229 0.238E-03 0.6787201803 0.0215795505 1740.9652 155 -225.5933042149 0.235E-03 0.6786123779 0.0215769035 1769.5855 156 -225.5933312487 0.235E-03 0.6787860342 0.0215815780 1775.4887 162 -225.5933255364 0.230E-03 0.6787736351 0.0215809345 1813.4923 168 -225.5933459599 0.226E-03 0.6789017467 0.0215847470 1825.1124 170 -225.5933599468 0.225E-03 0.6790178957 0.0215865018 1852.5984 172 -225.5933652732 0.223E-03 0.6790730055 0.0215869850 1854.4110 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 4.804131 GB ] [ VIRT MEM : 10.455944 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4314.882917 s ] [ CPU TIME: 305466.626847 s ] <<<<< .. * Number of generators 1310639 .. >>>>> [ RES MEM : 4.804131 GB ] [ VIRT MEM : 10.455944 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4314.886240 s ] [ CPU TIME: 305466.865822 s ] <<<<< .. * Number of selectors 1310639 * Number of comb teeth 100 * pt2_n_tasks_max 132 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8470635918737247 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.47529104 # PT2 -0.11803315 0.00021177 # rPT2 -0.11553944 0.00020730 # # E+PT2 -225.59332418 0.00021177 # E+rPT2 -225.59083048 0.00020730 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 2.719651392175785E-003 E = -225.475291037374 Variance = 0.678703361765323 PT norm = 0.146911916839643 PT2 = -0.118033145033822 rPT2 = -0.115539444345868 E+PT2 = -225.593324182408 +/- 2.117720513993353E-004 E+rPT2 = -225.590830481720 +/- 2.072979173744161E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.072442766325 Vee = 238.886015261655 Vecp = 0.000000000000000E+000 T = 225.206786746232 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1178 -225.65125870 -0.1245 -225.62859676 -0.1410 -225.61821513 -0.1710 -225.61404907 -0.2137 -225.61189654 -0.2640 -225.61110721 -0.3196 -225.60978072 =========== =================== * Number of unique beta determinants 281630 * Number of unique alpha determinants 287334 .. >>>>> [ RES MEM : 4.980621 GB ] [ VIRT MEM : 10.786804 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4419.152840 s ] [ CPU TIME: 312822.749434 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) 4.325516309589148 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.4752910376 0.002720 0.334E-03 2 -225.4768001992 0.003186 0.149E-04 3 -225.4768284885 0.003217 0.350E-05 4 -225.4768327376 0.003242 0.341E-06 5 -225.4768335815 0.003256 0.581E-07 6 -225.4768337275 0.003260 0.127E-07 7 -225.4768337555 0.003262 0.202E-08 8 -225.4768337610 0.003262 0.436E-09 9 -225.4768337621 0.003262 0.674E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.117508 GB ] [ VIRT MEM : 13.497887 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5326.540034 s ] [ CPU TIME: 376399.316627 s ] <<<<< .. .. >>>>> [ RES MEM : 4.773888 GB ] [ VIRT MEM : 10.566723 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5326.806032 s ] [ CPU TIME: 376406.281653 s ] <<<<< .. * Energy of state 1 -225.4768337621087 * S^2 of state 1 0.3262108247356288E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 4.791489 GB ] [ VIRT MEM : 10.584846 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5358.315088 s ] [ CPU TIME: 376863.650736 s ] <<<<< .. * Number of generators 2620816 .. >>>>> [ RES MEM : 4.791489 GB ] [ VIRT MEM : 10.584846 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5358.321299 s ] [ CPU TIME: 376864.084614 s ] <<<<< .. * Number of selectors 2620816 * Number of comb teeth 100 * pt2_n_tasks_max 263 * PT2 Energy denominator -225.4768337621087 .. >>>>> [ RES MEM : 5.055218 GB ] [ VIRT MEM : 10.850792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5360.075461 s ] [ CPU TIME: 376971.573634 s ] <<<<< .. * Number of generators 2620816 .. >>>>> [ RES MEM : 5.055218 GB ] [ VIRT MEM : 10.850792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5360.081563 s ] [ CPU TIME: 376972.012300 s ] <<<<< .. * Number of selectors 2620816 * Number of comb teeth 100 * pt2_n_tasks_max 263 * Number of tasks 3232628 * Number of fragmented tasks 25951 * Number of threads for PT2 72 * Memory (Gb) 18.30063669502735 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5924806982 0.141E-02 0.6617708651 0.0212342539 334.4156 4 -225.5921780352 0.100E-02 0.6585432088 0.0212452098 415.3215 5 -225.5925742076 0.876E-03 0.6637281449 0.0212312503 440.2376 6 -225.5928482227 0.762E-03 0.6643883859 0.0213134516 518.3855 7 -225.5929572027 0.648E-03 0.6642542319 0.0213589713 574.5646 8 -225.5929622600 0.514E-03 0.6665685111 0.0212878514 642.0048 9 -225.5927904920 0.460E-03 0.6659111440 0.0212405964 701.5847 11 -225.5936343573 0.708E-03 0.6717273820 0.0213620163 723.0419 12 -225.5941866006 0.767E-03 0.6745003206 0.0214743378 767.4083 13 -225.5941997521 0.705E-03 0.6744654328 0.0214823760 810.2876 14 -225.5944888130 0.715E-03 0.6761124008 0.0215327432 866.8883 15 -225.5942804948 0.673E-03 0.6750950481 0.0214857959 917.6386 18 -225.5945901779 0.611E-03 0.6769757973 0.0215355429 964.9157 19 -225.5943661719 0.620E-03 0.6758465636 0.0214896020 1021.4795 20 -225.5943391704 0.625E-03 0.6764085941 0.0214620060 1033.8007 21 -225.5941784298 0.616E-03 0.6754539154 0.0214313183 1037.4270 22 -225.5942206874 0.588E-03 0.6764915450 0.0214173259 1121.5146 24 -225.5940100672 0.597E-03 0.6753115992 0.0213747141 1147.6695 25 -225.5937662169 0.623E-03 0.6740506526 0.0213249318 1184.4659 26 -225.5938892044 0.611E-03 0.6746257252 0.0213542126 1204.5061 27 -225.5937101146 0.615E-03 0.6731418534 0.0213355548 1228.5293 28 -225.5936556129 0.599E-03 0.6728496920 0.0213273342 1309.4146 29 -225.5936671751 0.578E-03 0.6729124554 0.0213286384 1337.2096 30 -225.5936260245 0.559E-03 0.6725510640 0.0213244048 1341.6377 31 -225.5936410051 0.541E-03 0.6723632716 0.0213360727 1402.7864 32 -225.5937063718 0.528E-03 0.6728800351 0.0213431477 1430.0330 33 -225.5936696862 0.501E-03 0.6726572621 0.0213338120 1464.0119 34 -225.5937839917 0.499E-03 0.6733990207 0.0213513166 1471.3222 35 -225.5939288761 0.506E-03 0.6741265505 0.0213797833 1547.5326 36 -225.5938267392 0.503E-03 0.6733252655 0.0213678662 1558.6682 37 -225.5938762165 0.491E-03 0.6735617253 0.0213790012 1569.2719 39 -225.5938534233 0.471E-03 0.6733931842 0.0213756509 1596.0160 40 -225.5939732216 0.475E-03 0.6741490359 0.0213940463 1634.0436 41 -225.5940044186 0.464E-03 0.6745527569 0.0213939069 1712.1746 43 -225.5939086411 0.452E-03 0.6743018013 0.0213677464 1782.9415 44 -225.5940145718 0.454E-03 0.6747466803 0.0213912138 1786.0819 45 -225.5939397333 0.450E-03 0.6742178056 0.0213800157 1795.9216 47 -225.5939067980 0.449E-03 0.6741010964 0.0213734355 1868.5966 49 -225.5937823954 0.454E-03 0.6733422129 0.0213528577 1892.9736 50 -225.5936420914 0.466E-03 0.6721802438 0.0213369963 1933.6964 51 -225.5937737070 0.476E-03 0.6730250421 0.0213584092 1965.4063 53 -225.5934795010 0.486E-03 0.6715039386 0.0213010085 1971.6642 54 -225.5934020330 0.483E-03 0.6707831636 0.0212940165 1996.4816 55 -225.5934066821 0.474E-03 0.6710443803 0.0212888687 2006.6096 56 -225.5933620421 0.468E-03 0.6708806792 0.0212774883 2020.4299 58 -225.5934655315 0.463E-03 0.6713450409 0.0212996496 2076.9402 61 -225.5934069779 0.417E-03 0.6713538407 0.0212804025 2091.6716 62 -225.5934187846 0.410E-03 0.6714266129 0.0212824612 2098.4167 63 -225.5934387046 0.404E-03 0.6715473703 0.0212853050 2146.9361 67 -225.5934969300 0.380E-03 0.6713958745 0.0213104774 2184.3826 68 -225.5934786128 0.375E-03 0.6713059111 0.0213070314 2237.2806 70 -225.5934413827 0.366E-03 0.6712001290 0.0212971286 2267.6149 73 -225.5934672969 0.370E-03 0.6714477612 0.0212984677 2299.6770 74 -225.5934339963 0.366E-03 0.6713049917 0.0212911686 2330.9516 75 -225.5934274383 0.361E-03 0.6711821263 0.0212922354 2341.1306 77 -225.5933686944 0.354E-03 0.6708475572 0.0212810434 2355.9653 78 -225.5933579424 0.350E-03 0.6707154708 0.0212804504 2422.0846 80 -225.5933340405 0.344E-03 0.6707462694 0.0212720399 2469.0766 83 -225.5934046691 0.333E-03 0.6717237054 0.0212700450 2493.2748 85 -225.5934253185 0.326E-03 0.6717887159 0.0212753989 2524.0716 88 -225.5934611382 0.323E-03 0.6721818329 0.0212768470 2542.2286 89 -225.5934753754 0.320E-03 0.6722407688 0.0212802005 2562.1456 91 -225.5934915054 0.313E-03 0.6723950180 0.0212811589 2614.3536 92 -225.5934995967 0.310E-03 0.6723932288 0.0212839688 2639.0751 94 -225.5934737019 0.294E-03 0.6721879113 0.0212811957 2703.4898 97 -225.5934404455 0.287E-03 0.6720164501 0.0212743158 2766.0316 103 -225.5936109557 0.283E-03 0.6730836694 0.0213026709 2769.9460 104 -225.5935879615 0.282E-03 0.6729683906 0.0212977436 2771.4233 105 -225.5935361090 0.284E-03 0.6726562912 0.0212889458 2810.1131 108 -225.5935728614 0.289E-03 0.6727654493 0.0212987624 2852.1946 109 -225.5935872749 0.287E-03 0.6728246428 0.0213019214 2880.5721 113 -225.5936187907 0.278E-03 0.6731261716 0.0213035485 2903.3260 114 -225.5936479627 0.277E-03 0.6732357626 0.0213102581 2968.9008 118 -225.5936915834 0.269E-03 0.6735834363 0.0213149910 2970.0570 119 -225.5937658617 0.277E-03 0.6739304603 0.0213304713 3000.7737 120 -225.5937450670 0.275E-03 0.6738168235 0.0213264092 3061.3837 123 -225.5937526791 0.269E-03 0.6738855795 0.0213273250 3082.6742 124 -225.5937082554 0.271E-03 0.6735735732 0.0213206487 3110.9280 125 -225.5936830726 0.270E-03 0.6734183853 0.0213162083 3119.3485 126 -225.5936545729 0.269E-03 0.6731973089 0.0213123438 3126.6391 128 -225.5936450279 0.269E-03 0.6731148764 0.0213112384 3193.1862 135 -225.5935504729 0.267E-03 0.6724713738 0.0212967090 3213.9659 136 -225.5935353485 0.265E-03 0.6723987190 0.0212939419 3225.2844 137 -225.5934605549 0.256E-03 0.6719924924 0.0212805599 3309.1261 141 -225.5934657146 0.250E-03 0.6720666951 0.0212799529 3377.8870 145 -225.5934163260 0.249E-03 0.6717201141 0.0212730766 3378.8934 147 -225.5933041767 0.238E-03 0.6712217472 0.0212484507 3409.5773 148 -225.5933073135 0.236E-03 0.6712325584 0.0212493888 3435.5611 150 -225.5933078899 0.233E-03 0.6713251941 0.0212477755 3442.2874 151 -225.5933119625 0.232E-03 0.6713429925 0.0212487928 3469.2765 152 -225.5933259399 0.231E-03 0.6714497231 0.0212504455 3479.3255 153 -225.5933243583 0.229E-03 0.6714195698 0.0212505723 3505.8044 154 -225.5933234237 0.228E-03 0.6713983802 0.0212508468 3510.1440 156 -225.5932378546 0.216E-03 0.6709751152 0.0212337201 3534.9308 158 -225.5932509152 0.213E-03 0.6710399962 0.0212362335 3543.8965 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 5.995941 GB ] [ VIRT MEM : 11.772282 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8914.253452 s ] [ CPU TIME: 620040.988100 s ] <<<<< .. * Number of generators 2620816 .. >>>>> [ RES MEM : 5.995941 GB ] [ VIRT MEM : 11.772282 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8914.259714 s ] [ CPU TIME: 620041.438151 s ] <<<<< .. * Number of selectors 2620816 * Number of comb teeth 100 * pt2_n_tasks_max 263 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8491326083516070 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.47683376 # PT2 -0.11639258 0.00021343 # rPT2 -0.11397274 0.00020900 # # E+PT2 -225.59322634 0.00021343 # E+rPT2 -225.59080650 0.00020900 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 3.262108247356288E-003 E = -225.476833762109 Variance = 0.670902010866012 PT norm = 0.145711091771359 PT2 = -0.116392576277199 rPT2 = -0.113972738742416 E+PT2 = -225.593226338386 +/- 2.134347849209270E-004 E+rPT2 = -225.590806500851 +/- 2.089974099585408E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.072251161990 Vee = 238.881603734297 Vecp = 0.000000000000000E+000 T = 225.209463944520 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1155 -225.58906197 -0.1178 -225.62748348 -0.1245 -225.62595411 -0.1410 -225.61835027 -0.1710 -225.61441834 -0.2137 -225.61227093 -0.2640 -225.61143321 =========== =================== * Number of unique beta determinants 504304 * Number of unique alpha determinants 511863 .. >>>>> [ RES MEM : 5.637024 GB ] [ VIRT MEM : 11.685673 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9155.376152 s ] [ CPU TIME: 636896.887096 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) 8.465372323989868 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.4768337630 0.003262 0.337E-03 2 -225.4784081524 0.003742 0.153E-04 3 -225.4784384165 0.003778 0.378E-05 4 -225.4784431299 0.003800 0.412E-06 5 -225.4784442120 0.003808 0.871E-07 6 -225.4784444624 0.003811 0.153E-07 7 -225.4784445104 0.003813 0.257E-08 8 -225.4784445177 0.003813 0.544E-09 9 -225.4784445192 0.003812 0.903E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 10.858303 GB ] [ VIRT MEM : 18.083237 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11273.347372 s ] [ CPU TIME: 784925.992472 s ] <<<<< .. .. >>>>> [ RES MEM : 6.014709 GB ] [ VIRT MEM : 12.065643 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11273.811965 s ] [ CPU TIME: 784932.908941 s ] <<<<< .. * Energy of state 1 -225.4784445191615 * S^2 of state 1 0.3812231824485266E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 5.957134 GB ] [ VIRT MEM : 11.816189 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11336.847063 s ] [ CPU TIME: 785791.010035 s ] <<<<< .. * Number of generators 5240586 .. >>>>> [ RES MEM : 5.957134 GB ] [ VIRT MEM : 11.816189 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11336.858864 s ] [ CPU TIME: 785791.846158 s ] <<<<< .. * Number of selectors 5240586 * Number of comb teeth 100 * pt2_n_tasks_max 525 * PT2 Energy denominator -225.4784445191615 .. >>>>> [ RES MEM : 6.786274 GB ] [ VIRT MEM : 12.649033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11340.567165 s ] [ CPU TIME: 785981.205940 s ] <<<<< .. * Number of generators 5240586 .. >>>>> [ RES MEM : 6.786274 GB ] [ VIRT MEM : 12.649033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11340.578320 s ] [ CPU TIME: 785981.217009 s ] <<<<< .. * Number of selectors 5240586 * Number of comb teeth 100 * pt2_n_tasks_max 525 * Number of tasks 6244827 * Number of fragmented tasks 26192 * Number of threads for PT2 72 * Memory (Gb) 18.57653538964689 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5917661894 0.517E-03 0.6580222030 0.0204783352 692.3951 4 -225.5928276223 0.121E-02 0.6615434741 0.0207698974 834.8188 5 -225.5927911992 0.796E-03 0.6621832631 0.0207518307 1011.7462 6 -225.5922906118 0.830E-03 0.6589454299 0.0206842361 1068.3585 7 -225.5912726507 0.127E-02 0.6512884035 0.0205567681 1223.5937 8 -225.5913879705 0.110E-02 0.6525044868 0.0205578186 1361.4659 9 -225.5919112377 0.113E-02 0.6554970207 0.0206482808 1481.1056 10 -225.5923893955 0.112E-02 0.6589091909 0.0207180204 1504.4965 11 -225.5920532727 0.107E-02 0.6563743012 0.0206732196 1646.4565 12 -225.5925228565 0.115E-02 0.6588070330 0.0207706063 1707.5428 13 -225.5922958754 0.108E-02 0.6577690376 0.0207283913 1736.7375 14 -225.5923769329 0.100E-02 0.6574754964 0.0207607810 1911.1573 15 -225.5923040441 0.897E-03 0.6571056481 0.0207494114 1975.9894 17 -225.5925146808 0.800E-03 0.6583557543 0.0207848041 2019.0499 18 -225.5923759626 0.766E-03 0.6584459865 0.0207364530 2149.4123 19 -225.5925963799 0.758E-03 0.6597459921 0.0207727693 2235.8536 20 -225.5923002619 0.785E-03 0.6574557868 0.0207405303 2357.8255 22 -225.5921209783 0.730E-03 0.6568469016 0.0206958244 2458.1400 24 -225.5922581462 0.669E-03 0.6579963983 0.0207078557 2549.1845 25 -225.5922076251 0.644E-03 0.6580944600 0.0206913519 2609.3479 26 -225.5922666652 0.621E-03 0.6585472977 0.0206985976 2611.8716 27 -225.5923787639 0.608E-03 0.6590548384 0.0207247236 2766.0425 28 -225.5926659135 0.685E-03 0.6609975087 0.0207704796 2871.0297 29 -225.5928450008 0.685E-03 0.6619961489 0.0208006226 3008.2283 30 -225.5928644736 0.662E-03 0.6616279210 0.0208183049 3029.5796 31 -225.5928549562 0.640E-03 0.6617166219 0.0208130438 3056.1076 32 -225.5927955556 0.623E-03 0.6612771729 0.0208032630 3212.1249 33 -225.5925634863 0.584E-03 0.6598102696 0.0207662608 3239.2065 34 -225.5923684036 0.599E-03 0.6585681434 0.0207350560 3359.6696 35 -225.5923586890 0.582E-03 0.6581288304 0.0207447458 3422.9765 36 -225.5924170805 0.569E-03 0.6585194705 0.0207553233 3444.4605 37 -225.5924867035 0.557E-03 0.6591100351 0.0207629338 3464.6564 38 -225.5927619268 0.591E-03 0.6607076728 0.0208109884 3520.4710 39 -225.5927609636 0.576E-03 0.6608211953 0.0208047794 3603.1665 41 -225.5928292350 0.558E-03 0.6615284043 0.0208091094 3785.6080 42 -225.5928264603 0.544E-03 0.6616676964 0.0208040491 3898.9075 43 -225.5926675500 0.548E-03 0.6607419106 0.0207748018 3907.8366 44 -225.5927190109 0.538E-03 0.6611544669 0.0207809937 3928.5391 45 -225.5927097953 0.526E-03 0.6612289748 0.0207754546 3991.4553 47 -225.5927352018 0.516E-03 0.6616082871 0.0207737521 4109.2300 49 -225.5926947305 0.504E-03 0.6612297097 0.0207702943 4168.5854 50 -225.5927783012 0.501E-03 0.6615767606 0.0207895959 4225.8214 51 -225.5927591603 0.491E-03 0.6614410955 0.0207863896 4246.8026 52 -225.5927933013 0.473E-03 0.6613866763 0.0208004216 4329.4850 54 -225.5929007839 0.463E-03 0.6619392415 0.0208212604 4403.8656 55 -225.5929507443 0.457E-03 0.6622294621 0.0208304997 4444.6446 58 -225.5929851121 0.453E-03 0.6625077485 0.0208332574 4524.4492 60 -225.5929161035 0.436E-03 0.6621642725 0.0208201417 4548.8619 61 -225.5928490882 0.434E-03 0.6615954880 0.0208130984 4638.3258 62 -225.5928312170 0.428E-03 0.6613610707 0.0208129883 4639.6014 63 -225.5928993172 0.426E-03 0.6616429588 0.0208284656 4700.8667 65 -225.5927952304 0.420E-03 0.6610541467 0.0208098889 4745.7006 67 -225.5929512271 0.422E-03 0.6619228981 0.0208390253 4748.3029 68 -225.5929433915 0.416E-03 0.6619766076 0.0208351936 4788.7215 69 -225.5929136194 0.411E-03 0.6618330598 0.0208287310 4873.7190 70 -225.5928208534 0.413E-03 0.6609475181 0.0208243663 4888.0548 71 -225.5928697726 0.410E-03 0.6614049416 0.0208290765 4972.0635 73 -225.5929557716 0.411E-03 0.6619058521 0.0208424536 4975.4465 74 -225.5929076289 0.408E-03 0.6615078472 0.0208368753 5079.8136 76 -225.5928956541 0.385E-03 0.6613677666 0.0208369983 5102.9101 77 -225.5928809605 0.380E-03 0.6611249087 0.0208386141 5147.7188 78 -225.5928575708 0.376E-03 0.6610449751 0.0208326915 5231.1062 80 -225.5927776241 0.373E-03 0.6604561787 0.0208209652 5285.8498 81 -225.5927293597 0.371E-03 0.6601199224 0.0208143732 5300.2035 82 -225.5926878019 0.369E-03 0.6599106727 0.0208060288 5369.1857 84 -225.5927481137 0.357E-03 0.6604151455 0.0208119175 5448.1701 85 -225.5928001842 0.356E-03 0.6608673817 0.0208172091 5474.1233 86 -225.5927744129 0.353E-03 0.6607403031 0.0208118804 5475.3825 87 -225.5927750704 0.349E-03 0.6607039139 0.0208132504 5484.6120 88 -225.5927148241 0.350E-03 0.6602520568 0.0208055669 5491.8715 89 -225.5926682468 0.349E-03 0.6599691264 0.0207971939 5535.7805 91 -225.5926992504 0.345E-03 0.6603944801 0.0207973563 5630.3846 92 -225.5927515320 0.345E-03 0.6606496844 0.0208087318 5639.6736 93 -225.5927737162 0.343E-03 0.6607717246 0.0208118914 5709.0155 95 -225.5927484307 0.337E-03 0.6607525156 0.0208044500 5711.6997 96 -225.5927376556 0.334E-03 0.6606087073 0.0208042662 5805.9676 97 -225.5927705608 0.332E-03 0.6608653065 0.0208082101 5813.5185 98 -225.5927649950 0.328E-03 0.6608444016 0.0208067828 5866.9887 101 -225.5927421593 0.320E-03 0.6605759915 0.0208065424 5937.3456 103 -225.5927447701 0.317E-03 0.6607329237 0.0208027709 6017.5860 104 -225.5927037620 0.316E-03 0.6604025461 0.0207978643 6052.0535 105 -225.5927314616 0.315E-03 0.6606231881 0.0208007176 6074.1449 106 -225.5927188444 0.312E-03 0.6605015555 0.0207993166 6105.2476 107 -225.5926909726 0.311E-03 0.6602569165 0.0207964892 6124.4363 108 -225.5926979025 0.308E-03 0.6603435313 0.0207962180 6151.8996 111 -225.5927305148 0.300E-03 0.6604576998 0.0208036920 6189.0940 112 -225.5927519542 0.299E-03 0.6605695841 0.0208076890 6315.6386 116 -225.5928398108 0.282E-03 0.6610236341 0.0208248674 6328.8549 117 -225.5928470930 0.280E-03 0.6610504165 0.0208263062 6367.9380 118 -225.5928370317 0.277E-03 0.6609879123 0.0208246025 6420.3307 120 -225.5928833708 0.275E-03 0.6612420171 0.0208326201 6498.6447 121 -225.5929325713 0.277E-03 0.6615065769 0.0208416450 6527.3274 123 -225.5929119443 0.277E-03 0.6613333491 0.0208396715 6574.1627 124 -225.5929463194 0.277E-03 0.6616055227 0.0208438940 6658.8367 126 -225.5929857435 0.277E-03 0.6618003904 0.0208516092 6695.3505 128 -225.5930154180 0.275E-03 0.6619971948 0.0208561873 6728.1232 129 -225.5930354985 0.274E-03 0.6621681187 0.0208583680 6757.3903 131 -225.5930479286 0.271E-03 0.6621142248 0.0208634854 6818.8215 133 -225.5930224822 0.269E-03 0.6619224813 0.0208600619 6886.4900 135 -225.5929983865 0.269E-03 0.6618341913 0.0208545095 6925.8030 136 -225.5929803354 0.267E-03 0.6617304116 0.0208514171 6947.7075 137 -225.5929277816 0.263E-03 0.6615250183 0.0208388313 6970.8926 138 -225.5929598207 0.263E-03 0.6617423109 0.0208437091 7078.4535 142 -225.5929767433 0.257E-03 0.6617405530 0.0208485296 7110.9935 143 -225.5929808218 0.255E-03 0.6617673148 0.0208494156 7162.2815 145 -225.5929980626 0.255E-03 0.6619171238 0.0208514311 7177.6188 146 -225.5929726910 0.255E-03 0.6616576885 0.0208496025 7184.7987 147 -225.5929742264 0.253E-03 0.6616498152 0.0208502746 7225.1506 148 -225.5929775097 0.252E-03 0.6616639971 0.0208509980 7292.3385 150 -225.5929881396 0.249E-03 0.6617489400 0.0208521486 7304.5657 152 -225.5929785660 0.246E-03 0.6616761581 0.0208508266 7361.4673 153 -225.5929431854 0.247E-03 0.6614444810 0.0208454817 7436.7995 154 -225.5929353291 0.245E-03 0.6613754420 0.0208446960 7479.9149 155 -225.5929291654 0.244E-03 0.6613382485 0.0208435343 7496.6985 156 -225.5929330315 0.242E-03 0.6613757471 0.0208438436 7511.1845 157 -225.5929684897 0.243E-03 0.6616125323 0.0208494994 7531.1544 158 -225.5929521073 0.239E-03 0.6614287091 0.0208491331 7599.7776 162 -225.5929457797 0.235E-03 0.6613726927 0.0208481254 7614.7036 163 -225.5929667072 0.234E-03 0.6614919892 0.0208519225 7673.0025 165 -225.5929897837 0.234E-03 0.6616640750 0.0208548626 7698.8943 167 -225.5929976120 0.232E-03 0.6617173574 0.0208562001 7782.9928 168 -225.5929922611 0.231E-03 0.6617072683 0.0208548526 7788.4335 169 -225.5929846594 0.226E-03 0.6615451768 0.0208561039 7862.3002 170 -225.5929468697 0.228E-03 0.6612773905 0.0208506609 7881.1102 174 -225.5929548289 0.224E-03 0.6613307883 0.0208520758 7887.1238 175 -225.5929546570 0.223E-03 0.6613114721 0.0208524648 7908.5114 176 -225.5929691161 0.222E-03 0.6613764211 0.0208555474 7928.7153 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.020416 GB ] [ VIRT MEM : 13.645912 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19289.177253 s ] [ CPU TIME: 1340133.155081 s ] <<<<< .. * Number of generators 5240586 .. >>>>> [ RES MEM : 8.020416 GB ] [ VIRT MEM : 13.645912 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19289.188443 s ] [ CPU TIME: 1340133.166185 s ] <<<<< .. * Number of selectors 5240586 * Number of comb teeth 100 * pt2_n_tasks_max 525 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8514643577258497 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.47844452 # PT2 -0.11452460 0.00022177 # rPT2 -0.11218492 0.00021724 # # E+PT2 -225.59296912 0.00022177 # E+rPT2 -225.59062944 0.00021724 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 3.812231824485266E-003 E = -225.478444519162 Variance = 0.661376421080550 PT norm = 0.144414498407750 PT2 = -0.114524596957591 rPT2 = -0.112184919066013 E+PT2 = -225.592969116119 +/- 2.217727277319247E-004 E+rPT2 = -225.590629438228 +/- 2.172420263645894E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.074043659956 Vee = 238.878178475346 Vecp = 0.000000000000000E+000 T = 225.213070944384 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1140 -225.57951883 -0.1155 -225.58382511 -0.1178 -225.61022985 -0.1245 -225.62041916 -0.1410 -225.61721970 -0.1710 -225.61415352 -0.2137 -225.61223474 =========== =================== * Number of unique beta determinants 847564 * Number of unique alpha determinants 874708 .. >>>>> [ RES MEM : 8.236927 GB ] [ VIRT MEM : 14.872902 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19976.917756 s ] [ CPU TIME: 1388147.604370 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10485760 * Number of threads for diagonalization 72 * Memory(Gb) 16.49039776995778 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.4784445193 0.003812 0.371E-03 2 -225.4802161842 0.004443 0.157E-04 3 -225.4802470896 0.004486 0.399E-05 4 -225.4802515342 0.004510 0.213E-06 5 -225.4802521507 0.004519 0.412E-07 6 -225.4802522805 0.004524 0.125E-07 7 -225.4802523128 0.004527 0.238E-08 8 -225.4802523195 0.004527 0.370E-09 9 -225.4802523206 0.004527 0.736E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 18.769630 GB ] [ VIRT MEM : 27.738186 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26057.279817 s ] [ CPU TIME: 1812346.342393 s ] <<<<< .. .. >>>>> [ RES MEM : 9.082233 GB ] [ VIRT MEM : 15.704967 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26058.236884 s ] [ CPU TIME: 1812353.092914 s ] <<<<< .. * Energy of state 1 -225.4802523206055 * S^2 of state 1 0.4526611489600436E-02 * Saved determinants 10485760 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.175552 GB ] [ VIRT MEM : 14.288723 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26186.990570 s ] [ CPU TIME: 1814024.769270 s ] <<<<< .. * Number of generators 10480503 .. >>>>> [ RES MEM : 8.175552 GB ] [ VIRT MEM : 14.288723 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26187.014388 s ] [ CPU TIME: 1814026.480163 s ] <<<<< .. * Number of selectors 10480503 * Number of comb teeth 100 * pt2_n_tasks_max 638 * PT2 Energy denominator -225.4802523206055 .. >>>>> [ RES MEM : 10.012623 GB ] [ VIRT MEM : 16.128902 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26194.916237 s ] [ CPU TIME: 1814391.473062 s ] <<<<< .. * Number of generators 10480503 .. >>>>> [ RES MEM : 10.012623 GB ] [ VIRT MEM : 16.128902 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26194.938984 s ] [ CPU TIME: 1814391.495677 s ] <<<<< .. * Number of selectors 10480503 * Number of comb teeth 100 * pt2_n_tasks_max 638 * Number of tasks 11667618 * Number of fragmented tasks 26399 * Number of threads for PT2 72 * Memory (Gb) 19.11322802606970 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5927225334 0.303E-02 0.6513867758 0.0204224515 1172.5519 4 -225.5954356291 0.360E-02 0.6629932697 0.0210203812 1480.4700 5 -225.5954174529 0.272E-02 0.6651804027 0.0209627908 1733.1239 6 -225.5942613088 0.251E-02 0.6579808799 0.0207656363 1971.4150 7 -225.5945220958 0.212E-02 0.6593085811 0.0208198597 2303.7758 8 -225.5939123516 0.195E-02 0.6568697845 0.0206624368 2500.5308 9 -225.5940538302 0.169E-02 0.6580949622 0.0206715076 2736.2530 10 -225.5941363440 0.151E-02 0.6586159723 0.0206835914 2811.0680 11 -225.5939524793 0.137E-02 0.6572807792 0.0206547841 2943.7660 12 -225.5941254867 0.127E-02 0.6575276242 0.0207078243 3149.6890 13 -225.5937680895 0.122E-02 0.6553964410 0.0206489595 3346.4659 14 -225.5939613328 0.114E-02 0.6568045905 0.0206700242 3555.7143 15 -225.5936877010 0.106E-02 0.6555665995 0.0206084180 3621.1836 16 -225.5936727715 0.989E-03 0.6551356151 0.0206146880 3666.6510 17 -225.5938737870 0.950E-03 0.6563276773 0.0206511632 3813.5119 18 -225.5938547521 0.895E-03 0.6562384105 0.0206486000 4012.9050 19 -225.5941346008 0.866E-03 0.6578610525 0.0207054093 4133.1059 20 -225.5938367645 0.875E-03 0.6565222447 0.0206432354 4437.2101 22 -225.5938666125 0.790E-03 0.6568758289 0.0206461056 4582.9303 23 -225.5939404107 0.758E-03 0.6572111926 0.0206646199 4696.3900 24 -225.5939452005 0.726E-03 0.6569050596 0.0206757299 4887.7180 25 -225.5940513669 0.704E-03 0.6576840284 0.0206900436 4913.3446 26 -225.5937594406 0.738E-03 0.6562813251 0.0206303779 4919.7239 27 -225.5938400351 0.718E-03 0.6561811827 0.0206606578 5167.7630 28 -225.5939091528 0.696E-03 0.6564827249 0.0206781719 5391.7150 29 -225.5937804022 0.683E-03 0.6559670207 0.0206484775 5603.4144 30 -225.5938232816 0.661E-03 0.6558783420 0.0206671493 5738.4504 31 -225.5937193191 0.648E-03 0.6552467110 0.0206474133 5789.0970 32 -225.5937558890 0.628E-03 0.6551227388 0.0206639138 6042.5760 33 -225.5938959581 0.614E-03 0.6562701893 0.0206784789 6222.7320 34 -225.5939715779 0.601E-03 0.6568290850 0.0206907773 6320.5430 35 -225.5939979151 0.584E-03 0.6568492340 0.0206995808 6410.0725 36 -225.5938551062 0.585E-03 0.6560721223 0.0206727501 6631.8230 38 -225.5937449835 0.557E-03 0.6549399072 0.0206670026 6678.9540 39 -225.5936865857 0.546E-03 0.6544511319 0.0206599907 6691.3151 40 -225.5936671889 0.532E-03 0.6544358686 0.0206531783 6835.0089 41 -225.5935699865 0.528E-03 0.6538493768 0.0206360918 7113.8430 42 -225.5934663750 0.526E-03 0.6531563993 0.0206205729 7217.3550 43 -225.5934382509 0.491E-03 0.6531375231 0.0206130665 7486.2029 45 -225.5934579731 0.469E-03 0.6534481122 0.0206125299 7507.1610 46 -225.5934035720 0.462E-03 0.6530174344 0.0206055851 7564.8843 47 -225.5934067112 0.461E-03 0.6532240811 0.0206011870 7774.0349 48 -225.5932805477 0.469E-03 0.6523796911 0.0205823644 7811.8890 49 -225.5932176641 0.463E-03 0.6521215470 0.0205682777 7866.6110 50 -225.5933262796 0.467E-03 0.6528323264 0.0205856592 8012.7649 51 -225.5932953151 0.459E-03 0.6525001963 0.0205847613 8089.5680 52 -225.5932908521 0.443E-03 0.6525690375 0.0205811117 8113.1497 53 -225.5933129413 0.435E-03 0.6528006221 0.0205815753 8171.9441 54 -225.5932410404 0.433E-03 0.6522874879 0.0205707324 8261.8203 55 -225.5932540025 0.425E-03 0.6526280213 0.0205659136 8340.1840 56 -225.5932045998 0.420E-03 0.6525448013 0.0205519481 8436.5100 58 -225.5931692170 0.414E-03 0.6522470364 0.0205480518 8532.7689 59 -225.5930160643 0.417E-03 0.6514749805 0.0205160939 8534.9191 60 -225.5930147954 0.410E-03 0.6514840690 0.0205155314 8709.1260 62 -225.5928302997 0.421E-03 0.6503824724 0.0204831284 8736.4060 63 -225.5928623519 0.415E-03 0.6506215960 0.0204866892 8847.9699 65 -225.5927894398 0.407E-03 0.6501230042 0.0204774831 8855.1829 67 -225.5927995015 0.395E-03 0.6500980703 0.0204819558 8949.0491 68 -225.5928131395 0.389E-03 0.6502854927 0.0204811730 9118.6590 70 -225.5928741549 0.372E-03 0.6508302380 0.0204876252 9175.1452 71 -225.5928350826 0.368E-03 0.6507193073 0.0204788735 9301.6748 72 -225.5928172279 0.364E-03 0.6507336373 0.0204726147 9316.1311 73 -225.5927758325 0.361E-03 0.6504185079 0.0204670250 9367.0621 74 -225.5927690711 0.356E-03 0.6503243157 0.0204672945 9512.8013 77 -225.5928274911 0.341E-03 0.6506189466 0.0204794011 9708.2439 78 -225.5928600536 0.338E-03 0.6508362109 0.0204839824 9754.7476 80 -225.5928525583 0.331E-03 0.6508776242 0.0204814160 9912.6080 82 -225.5929095468 0.334E-03 0.6511754075 0.0204931649 9990.3169 84 -225.5929391639 0.330E-03 0.6512905267 0.0204995274 10134.5939 86 -225.5928923245 0.321E-03 0.6508467106 0.0204967735 10157.0205 87 -225.5929202463 0.319E-03 0.6510331499 0.0205006718 10284.0884 89 -225.5928908864 0.313E-03 0.6508701877 0.0204953499 10371.9468 91 -225.5928690310 0.311E-03 0.6507685407 0.0204910646 10484.8100 92 -225.5928799794 0.308E-03 0.6507481380 0.0204946440 10680.1301 95 -225.5928934333 0.294E-03 0.6508049743 0.0204976403 10747.7030 96 -225.5928672077 0.292E-03 0.6506139020 0.0204935223 10841.0950 100 -225.5929096342 0.289E-03 0.6509734252 0.0204984501 10981.6380 101 -225.5928888470 0.287E-03 0.6508328385 0.0204954275 11045.0500 103 -225.5927987991 0.290E-03 0.6502581582 0.0204812551 11209.4370 104 -225.5928218022 0.288E-03 0.6504089025 0.0204849369 11227.4419 105 -225.5927176951 0.293E-03 0.6497400089 0.0204686003 11304.7870 107 -225.5927993836 0.299E-03 0.6501836276 0.0204838514 11363.1120 108 -225.5927890744 0.297E-03 0.6501329205 0.0204824421 11365.7718 109 -225.5927904141 0.294E-03 0.6500911080 0.0204839012 11431.6260 111 -225.5927847234 0.292E-03 0.6500942733 0.0204822296 11607.9760 112 -225.5927765990 0.289E-03 0.6499909813 0.0204820853 11624.4782 113 -225.5927936209 0.287E-03 0.6500284360 0.0204867779 11710.1710 114 -225.5928454855 0.277E-03 0.6503614892 0.0204952997 11734.3660 117 -225.5928567034 0.270E-03 0.6505058210 0.0204953832 11778.8980 118 -225.5928317187 0.269E-03 0.6504358775 0.0204895488 11800.0779 119 -225.5928346248 0.267E-03 0.6504149593 0.0204909271 11845.9714 120 -225.5928098628 0.266E-03 0.6502467193 0.0204873484 11953.4064 121 -225.5928001039 0.264E-03 0.6501936249 0.0204855563 11993.7629 122 -225.5928517108 0.267E-03 0.6505425773 0.0204932752 12049.6579 123 -225.5928800509 0.266E-03 0.6506695910 0.0204993198 12215.1440 125 -225.5928308296 0.264E-03 0.6504287000 0.0204894394 12365.2290 126 -225.5928277363 0.262E-03 0.6504324078 0.0204881925 12436.4041 128 -225.5929025779 0.256E-03 0.6509769232 0.0204975555 12480.3919 129 -225.5929238411 0.255E-03 0.6511383198 0.0205005095 12525.2430 131 -225.5929708792 0.255E-03 0.6513809781 0.0205097977 12599.6951 134 -225.5930334482 0.255E-03 0.6518489329 0.0205180051 12716.6961 135 -225.5930422579 0.253E-03 0.6519589902 0.0205181689 12776.0310 137 -225.5930693743 0.250E-03 0.6521586146 0.0205212754 12946.7629 139 -225.5931001983 0.251E-03 0.6522655722 0.0205289553 12966.2410 140 -225.5931093274 0.249E-03 0.6523359619 0.0205306199 12976.6592 141 -225.5930981470 0.247E-03 0.6522378558 0.0205295379 13072.2163 143 -225.5931048137 0.245E-03 0.6522254657 0.0205322808 13242.8569 145 -225.5930699427 0.244E-03 0.6519230165 0.0205290424 13309.7949 147 -225.5929595980 0.243E-03 0.6512430175 0.0205113137 13359.6988 148 -225.5929935245 0.244E-03 0.6514424549 0.0205171587 13403.4780 150 -225.5929706564 0.241E-03 0.6513381466 0.0205123415 13438.0220 151 -225.5929582883 0.240E-03 0.6512815760 0.0205096155 13548.8420 152 -225.5929592900 0.238E-03 0.6513484496 0.0205083937 13617.3239 153 -225.5929464067 0.237E-03 0.6512783710 0.0205059553 13719.6409 154 -225.5929680150 0.237E-03 0.6513876133 0.0205109540 13783.8315 157 -225.5929833289 0.234E-03 0.6515160617 0.0205120019 13916.9423 158 -225.5929793012 0.233E-03 0.6514799823 0.0205112547 13996.7320 160 -225.5929828580 0.230E-03 0.6515763921 0.0205100564 14042.5099 161 -225.5929622449 0.230E-03 0.6514347221 0.0205067136 14092.2159 162 -225.5929613467 0.228E-03 0.6514253295 0.0205067072 14113.4519 165 -225.5929692924 0.225E-03 0.6515291050 0.0205069563 14192.0389 166 -225.5929517199 0.224E-03 0.6513979095 0.0205043510 14229.4363 167 -225.5929761466 0.224E-03 0.6514991128 0.0205101675 14247.6276 168 -225.5930232975 0.228E-03 0.6517570096 0.0205190350 14320.8071 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 11.885490 GB ] [ VIRT MEM : 17.092987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40556.467987 s ] [ CPU TIME: 2841135.659977 s ] <<<<< .. * Number of generators 10480503 .. >>>>> [ RES MEM : 11.885490 GB ] [ VIRT MEM : 17.092987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40556.490846 s ] [ CPU TIME: 2841135.682722 s ] <<<<< .. * Number of selectors 10480503 * Number of comb teeth 100 * pt2_n_tasks_max 638 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8536384432867656 Summary at N_det = 10485760 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.48025232 # PT2 -0.11284138 0.00022135 # rPT2 -0.11057131 0.00021690 # # E+PT2 -225.59309370 0.00022135 # E+rPT2 -225.59082364 0.00021690 # ============ ============================= N_det = 10485760 N_states = 1 * State 1 < S^2 > = 4.526611489600436E-003 E = -225.480252320605 Variance = 0.652206848805533 PT norm = 0.143283954309224 PT2 = -0.112841375826117 rPT2 = -0.110571314500964 E+PT2 = -225.593093696432 +/- 2.213493440462090E-004 E+rPT2 = -225.590823635106 +/- 2.168963977613159E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.074825802104 Vee = 238.873606827555 Vecp = 0.000000000000000E+000 T = 225.216616932880 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1122 -225.60413086 -0.1140 -225.59110913 -0.1155 -225.58937151 -0.1178 -225.60533557 -0.1245 -225.61669943 -0.1410 -225.61621580 -0.1710 -225.61387029 =========== =================== * Number of unique beta determinants 1408673 * Number of unique alpha determinants 1429002 .. >>>>> [ RES MEM : 13.618465 GB ] [ VIRT MEM : 21.090057 GB ] <<<<< .. .. >>>>> [ WALL TIME: 42965.732822 s ] [ CPU TIME: 3008552.820733 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20971520 * Number of threads for diagonalization 72 * Memory(Gb) 32.03411827608943 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.4802523209 0.004527 0.509E-03 2 -225.4827143497 0.005493 0.252E-04 3 -225.4827576254 0.005539 0.595E-05 4 -225.4827643505 0.005569 0.156E-06 5 -225.4827648797 0.005576 0.263E-07 6 -225.4827649391 0.005577 0.543E-08 7 -225.4827649541 0.005578 0.118E-08 8 -225.4827649579 0.005579 0.233E-09 9 -225.4827649586 0.005579 0.449E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 32.998127 GB ] [ VIRT MEM : 45.154526 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64482.101402 s ] [ CPU TIME: 4503146.673605 s ] <<<<< .. .. >>>>> [ RES MEM : 13.467018 GB ] [ VIRT MEM : 20.933315 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64484.015457 s ] [ CPU TIME: 4503154.171736 s ] <<<<< .. * Energy of state 1 -225.4827649586250 * S^2 of state 1 0.5579368379505713E-02 * Saved determinants 20971520 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.906097 GB ] [ VIRT MEM : 18.105614 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64735.770348 s ] [ CPU TIME: 4506251.003799 s ] <<<<< .. * Number of generators 20959975 .. >>>>> [ RES MEM : 12.906097 GB ] [ VIRT MEM : 18.105614 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64735.815728 s ] [ CPU TIME: 4506254.263597 s ] <<<<< .. * Number of selectors 20959975 * Number of comb teeth 100 * pt2_n_tasks_max 638 * PT2 Energy denominator -225.4827649586250 .. >>>>> [ RES MEM : 16.462627 GB ] [ VIRT MEM : 21.664532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64751.624676 s ] [ CPU TIME: 4506936.095429 s ] <<<<< .. * Number of generators 20959975 .. >>>>> [ RES MEM : 16.462627 GB ] [ VIRT MEM : 21.664532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64751.668359 s ] [ CPU TIME: 4506936.138946 s ] <<<<< .. * Number of selectors 20959975 * Number of comb teeth 100 * pt2_n_tasks_max 638 * Number of tasks 22149582 * Number of fragmented tasks 26605 * Number of threads for PT2 72 * Memory (Gb) 20.17829210404307 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5941067728 0.472E-02 0.6463743271 0.0201605264 1874.0550 4 -225.5954335168 0.343E-02 0.6539344103 0.0204158861 2398.0326 5 -225.5950545443 0.262E-02 0.6524415038 0.0203369731 2778.3056 6 -225.5938827075 0.245E-02 0.6437236030 0.0201747658 3178.0307 7 -225.5939504778 0.205E-02 0.6438575046 0.0201942431 3677.7935 8 -225.5935608916 0.183E-02 0.6422303381 0.0200906133 3996.5174 9 -225.5937702806 0.164E-02 0.6436469521 0.0201229635 4485.9577 10 -225.5941756939 0.152E-02 0.6463870071 0.0201874630 4759.0585 11 -225.5939019145 0.140E-02 0.6445702281 0.0201491679 4875.7978 12 -225.5937455082 0.130E-02 0.6443437654 0.0201023595 5189.8493 13 -225.5935168941 0.122E-02 0.6430962387 0.0200602108 5429.3476 14 -225.5936057254 0.113E-02 0.6432475299 0.0200855979 5826.5325 15 -225.5932665223 0.111E-02 0.6408706446 0.0200375723 6138.8537 17 -225.5935864289 0.104E-02 0.6420280002 0.0201170132 6425.6418 18 -225.5937855864 0.100E-02 0.6429277023 0.0201596128 6556.2776 19 -225.5936904649 0.938E-03 0.6424046165 0.0201447381 7022.1455 20 -225.5936428567 0.891E-03 0.6422257039 0.0201352014 7366.1534 21 -225.5935862596 0.848E-03 0.6417361054 0.0201279564 7459.4149 22 -225.5935399753 0.839E-03 0.6420205231 0.0201049139 7734.1335 23 -225.5935069036 0.802E-03 0.6420844197 0.0200934507 7877.9786 24 -225.5934739463 0.768E-03 0.6422996211 0.0200762866 8202.5314 26 -225.5932979581 0.732E-03 0.6413847213 0.0200451465 8295.5107 27 -225.5931693804 0.702E-03 0.6406419703 0.0200237917 8805.3115 28 -225.5930067175 0.696E-03 0.6397521607 0.0199921654 9120.6845 29 -225.5930938546 0.677E-03 0.6402795253 0.0200060154 9413.0517 30 -225.5931622127 0.658E-03 0.6409711319 0.0200100856 9622.8618 31 -225.5929899807 0.659E-03 0.6398081778 0.0199832160 9651.3096 32 -225.5931808653 0.667E-03 0.6409158975 0.0200154492 10002.6887 33 -225.5933178350 0.678E-03 0.6414162508 0.0200483839 10310.3836 34 -225.5933760958 0.660E-03 0.6418480095 0.0200570671 10568.9819 35 -225.5933551086 0.641E-03 0.6417067980 0.0200537351 10618.2805 36 -225.5933307809 0.623E-03 0.6415066251 0.0200519855 10943.1701 37 -225.5933665031 0.607E-03 0.6417267285 0.0200558664 11132.1007 39 -225.5936211283 0.579E-03 0.6433425356 0.0200986649 11307.9860 40 -225.5935785108 0.566E-03 0.6429241405 0.0200949983 11381.9051 41 -225.5935844519 0.552E-03 0.6427420177 0.0201005722 11768.4325 42 -225.5936092875 0.519E-03 0.6427565760 0.0201092534 12115.3054 43 -225.5935095249 0.516E-03 0.6421345898 0.0200920709 12440.6249 45 -225.5934211707 0.499E-03 0.6417222605 0.0200729238 12609.2115 47 -225.5933442270 0.476E-03 0.6416383440 0.0200508258 12937.8946 48 -225.5933549153 0.466E-03 0.6418957802 0.0200467570 13046.0087 49 -225.5932760203 0.463E-03 0.6413964856 0.0200331211 13164.9396 50 -225.5932038906 0.455E-03 0.6407837383 0.0200276955 13399.7615 51 -225.5931988355 0.446E-03 0.6406636591 0.0200290868 13516.7116 52 -225.5932724743 0.444E-03 0.6411863624 0.0200395647 13693.9887 54 -225.5932616924 0.434E-03 0.6410884847 0.0200383979 13872.3546 55 -225.5932496793 0.426E-03 0.6408599761 0.0200412159 13987.5486 58 -225.5932446657 0.396E-03 0.6410385187 0.0200349763 14213.3886 59 -225.5931720574 0.396E-03 0.6404356263 0.0200267173 14257.8215 60 -225.5931291699 0.391E-03 0.6401104177 0.0200205746 14370.0079 61 -225.5930798934 0.388E-03 0.6398165211 0.0200117931 14470.0916 63 -225.5932206402 0.389E-03 0.6405652570 0.0200383870 14768.2722 64 -225.5932177847 0.382E-03 0.6404439452 0.0200404006 14811.3666 65 -225.5932577947 0.379E-03 0.6407905669 0.0200454165 14907.4765 67 -225.5932753168 0.370E-03 0.6407801084 0.0200508705 15027.6755 68 -225.5933202937 0.367E-03 0.6410335893 0.0200582489 15126.7585 69 -225.5934738159 0.356E-03 0.6420350998 0.0200823688 15271.0626 70 -225.5934777477 0.351E-03 0.6420510058 0.0200832374 15367.3011 71 -225.5934729875 0.346E-03 0.6419272229 0.0200852915 15540.1921 72 -225.5934489106 0.342E-03 0.6417428982 0.0200821188 15601.1165 73 -225.5935277979 0.347E-03 0.6422678815 0.0200941640 15605.4665 74 -225.5935063478 0.343E-03 0.6422690383 0.0200868599 15834.7822 75 -225.5934697942 0.340E-03 0.6421008010 0.0200792768 15874.1945 76 -225.5935246668 0.339E-03 0.6424644865 0.0200874208 15895.9506 77 -225.5935318544 0.335E-03 0.6424162437 0.0200915701 16184.3444 78 -225.5935506894 0.331E-03 0.6425386355 0.0200944303 16242.1773 79 -225.5935743254 0.328E-03 0.6428127215 0.0200954176 16286.5046 80 -225.5935396635 0.325E-03 0.6425392019 0.0200907174 16567.9788 81 -225.5935100635 0.323E-03 0.6423717866 0.0200856305 16681.9705 83 -225.5935467070 0.318E-03 0.6427420616 0.0200878683 16808.4085 84 -225.5935432739 0.315E-03 0.6426152398 0.0200903111 16858.7367 85 -225.5936424134 0.327E-03 0.6432849007 0.0201051275 16927.9465 86 -225.5937166538 0.332E-03 0.6436673806 0.0201194639 17164.3587 88 -225.5936387458 0.329E-03 0.6430705967 0.0201099478 17314.8307 89 -225.5936741448 0.327E-03 0.6432948666 0.0201155648 17383.0366 90 -225.5936365132 0.326E-03 0.6430207870 0.0201103751 17515.1206 91 -225.5936429531 0.322E-03 0.6431854795 0.0201084737 17644.1526 92 -225.5935681705 0.328E-03 0.6426077716 0.0200988755 17678.9327 93 -225.5935878129 0.325E-03 0.6427294872 0.0201017707 17763.1975 94 -225.5935450503 0.324E-03 0.6424481762 0.0200949764 17890.7545 95 -225.5935369342 0.321E-03 0.6424665076 0.0200919984 18016.1075 97 -225.5935992109 0.319E-03 0.6428394619 0.0201022817 18059.7946 98 -225.5936668184 0.323E-03 0.6432726468 0.0201129702 18331.9185 101 -225.5935951185 0.317E-03 0.6427296281 0.0201031526 18335.2215 103 -225.5935663080 0.311E-03 0.6425121035 0.0200993512 18562.1495 104 -225.5935331035 0.310E-03 0.6422643653 0.0200946338 18619.1365 105 -225.5934677874 0.309E-03 0.6419149371 0.0200819323 18816.1506 106 -225.5934627130 0.306E-03 0.6418788317 0.0200810359 18998.5316 110 -225.5934618078 0.296E-03 0.6418388891 0.0200813735 19084.1317 111 -225.5934829629 0.294E-03 0.6420731865 0.0200825175 19233.6476 112 -225.5934993492 0.292E-03 0.6422035564 0.0200848057 19536.9586 114 -225.5935480463 0.289E-03 0.6424529543 0.0200944226 19547.8238 115 -225.5935316684 0.292E-03 0.6423941267 0.0200906012 19607.8716 116 -225.5935341124 0.289E-03 0.6423486606 0.0200931909 19747.4015 118 -225.5935109030 0.286E-03 0.6421581239 0.0200906344 19882.3836 119 -225.5935596561 0.288E-03 0.6423982659 0.0201005426 19970.8747 120 -225.5935737966 0.286E-03 0.6425013992 0.0201020415 20039.9186 121 -225.5935372218 0.286E-03 0.6423100771 0.0200950759 20215.5094 123 -225.5935252953 0.282E-03 0.6422583789 0.0200927571 20362.7571 124 -225.5934952150 0.281E-03 0.6420742931 0.0200878544 20604.6615 126 -225.5934911389 0.279E-03 0.6419498386 0.0200896613 20740.0044 127 -225.5934338425 0.279E-03 0.6415948289 0.0200800748 20822.2394 128 -225.5934431228 0.277E-03 0.6416631709 0.0200813715 21053.5401 131 -225.5934516283 0.272E-03 0.6417086144 0.0200825062 21242.9083 132 -225.5934684418 0.270E-03 0.6417869937 0.0200855783 21348.3606 134 -225.5934612896 0.267E-03 0.6416391633 0.0200868258 21399.5916 136 -225.5934014588 0.267E-03 0.6413874564 0.0200729265 21442.5375 137 -225.5933738639 0.266E-03 0.6411924884 0.0200689470 21710.2696 138 -225.5933359508 0.267E-03 0.6409138683 0.0200640757 21817.8665 139 -225.5933545900 0.266E-03 0.6410483937 0.0200664785 21972.4745 143 -225.5933389870 0.260E-03 0.6410358939 0.0200620120 22295.6094 144 -225.5933640440 0.260E-03 0.6412532622 0.0200646363 22338.2677 147 -225.5934005981 0.252E-03 0.6415733350 0.0200684351 22417.1071 148 -225.5933875278 0.251E-03 0.6414972010 0.0200661942 22594.6958 150 -225.5934125415 0.250E-03 0.6418071015 0.0200665235 22737.6398 152 -225.5934517651 0.249E-03 0.6421448173 0.0200706265 22868.9577 153 -225.5934489180 0.247E-03 0.6421514233 0.0200695641 22935.7715 154 -225.5934280970 0.247E-03 0.6420142971 0.0200664383 23039.9905 155 -225.5933828490 0.236E-03 0.6416995715 0.0200599293 23169.5286 156 -225.5933563357 0.236E-03 0.6415271075 0.0200553981 23256.2546 157 -225.5933566364 0.235E-03 0.6415518579 0.0200549527 23342.4146 158 -225.5933666007 0.234E-03 0.6416013256 0.0200567582 23552.4585 160 -225.5933240549 0.233E-03 0.6413320856 0.0200496869 23838.2584 164 -225.5934100993 0.233E-03 0.6418934982 0.0200632264 23891.3636 165 -225.5934112419 0.232E-03 0.6419455849 0.0200624377 23988.7861 167 -225.5934317965 0.231E-03 0.6420322792 0.0200668937 24127.9592 169 -225.5934495338 0.228E-03 0.6421786702 0.0200692259 24192.6276 170 -225.5934400802 0.227E-03 0.6421298626 0.0200674352 24285.9725 171 -225.5934598161 0.226E-03 0.6422419560 0.0200709194 24360.2326 172 -225.5934464856 0.225E-03 0.6421617301 0.0200685966 24459.7568 174 -225.5934579888 0.223E-03 0.6422851819 0.0200693702 24558.3546 175 -225.5934704987 0.222E-03 0.6423889891 0.0200707893 24646.1867 176 -225.5934869950 0.222E-03 0.6424691774 0.0200741855 24686.4724 177 -225.5935135690 0.222E-03 0.6426352466 0.0200784485 24769.4145 179 -225.5935492190 0.221E-03 0.6428159160 0.0200855856 24795.9945 180 -225.5935419338 0.217E-03 0.6427894000 0.0200831566 24854.7500 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 19.585117 GB ] [ VIRT MEM : 24.778156 GB ] <<<<< .. .. >>>>> [ WALL TIME: 89688.145369 s ] [ CPU TIME: 6286846.196656 s ] <<<<< .. * Number of generators 20959975 .. >>>>> [ RES MEM : 19.585117 GB ] [ VIRT MEM : 24.778156 GB ] <<<<< .. .. >>>>> [ WALL TIME: 89688.189855 s ] [ CPU TIME: 6286846.240348 s ] <<<<< .. * Number of selectors 20959975 * Number of comb teeth 100 * pt2_n_tasks_max 638 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8563552762351927 Summary at N_det = 20971520 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.48276496 # PT2 -0.11077698 0.00021686 # rPT2 -0.10859602 0.00021259 # # E+PT2 -225.59354193 0.00021686 # E+rPT2 -225.59136098 0.00021259 # ============ ============================= N_det = 20971520 N_states = 1 * State 1 < S^2 > = 5.579368379505713E-003 E = -225.482764958625 Variance = 0.642789399991603 PT norm = 0.141715054219292 PT2 = -0.110776975212957 rPT2 = -0.108596024252583 E+PT2 = -225.593541933838 +/- 2.168576682728453E-004 E+rPT2 = -225.591360982878 +/- 2.125882256474716E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.075415859961 Vee = 238.867089073842 Vecp = 0.000000000000000E+000 T = 225.221212106430 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1106 -225.62090289 -0.1122 -225.61372942 -0.1140 -225.60277474 -0.1155 -225.59813103 -0.1178 -225.60637159 -0.1245 -225.61508819 -0.1410 -225.61567763 =========== =================== * Number of unique beta determinants 2181055 * Number of unique alpha determinants 2188324 .. >>>>> [ RES MEM : 24.103516 GB ] [ VIRT MEM : 32.671059 GB ] <<<<< .. .. >>>>> [ WALL TIME: 99147.457599 s ] [ CPU TIME: 6937225.224731 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 41943040 * Number of threads for diagonalization 72 * Memory(Gb) 62.08977331593633 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.4827649593 0.005579 0.898E-03 2 -225.4871059888 0.007125 0.682E-04 3 -225.4871985998 0.007204 0.118E-04 4 -225.4872146865 0.007261 0.364E-06 5 -225.4872159174 0.007269 0.814E-07 6 -225.4872160848 0.007268 0.136E-07 7 -225.4872161271 0.007267 0.290E-08 8 -225.4872161363 0.007268 0.597E-09 9 -225.4872161383 0.007267 0.138E-09 10 -225.4872161387 0.007268 0.228E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 64.682827 GB ] [ VIRT MEM : 80.719391 GB ] <<<<< .. .. >>>>> [ WALL TIME: 194644.451344 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 23.745552 GB ] [ VIRT MEM : 32.279430 GB ] <<<<< .. .. >>>>> [ WALL TIME: 194648.401799 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -225.4872161386884 * S^2 of state 1 0.7267544011466382E-02 * Saved determinants 41943040 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 22.553288 GB ] [ VIRT MEM : 27.771984 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195152.343620 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 41920989 .. >>>>> [ RES MEM : 22.553288 GB ] [ VIRT MEM : 27.771984 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195152.438333 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 41920989 * Number of comb teeth 100 * pt2_n_tasks_max 638 * PT2 Energy denominator -225.4872161386884 .. >>>>> [ RES MEM : 30.054119 GB ] [ VIRT MEM : 35.276718 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195189.775420 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 41920989 .. >>>>> [ RES MEM : 30.054119 GB ] [ VIRT MEM : 35.276718 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195189.868106 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 41920989 * Number of comb teeth 100 * pt2_n_tasks_max 638 * Number of tasks 43113684 * Number of fragmented tasks 26938 * Number of threads for PT2 72 * Memory (Gb) 22.30847632151097 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5926092902 0.115E-02 0.6208578529 0.0188348384 3504.4637 4 -225.5935244969 0.112E-02 0.6239249526 0.0190538155 4320.1982 5 -225.5937749899 0.886E-03 0.6259651805 0.0191006814 5178.1823 6 -225.5945585180 0.109E-02 0.6304444479 0.0192405893 6032.2378 7 -225.5942631664 0.964E-03 0.6275421793 0.0192193546 6809.6395 8 -225.5937388864 0.100E-02 0.6256349774 0.0190981637 7652.0005 9 -225.5934363544 0.925E-03 0.6226959636 0.0190804671 8487.2164 10 -225.5929263914 0.977E-03 0.6181812295 0.0190394198 8714.6617 11 -225.5934526826 0.103E-02 0.6213196448 0.0191270842 9040.0280 12 -225.5936122361 0.974E-03 0.6216263308 0.0191722133 9672.9074 13 -225.5935125586 0.900E-03 0.6219594010 0.0191310174 10234.9184 14 -225.5938663862 0.906E-03 0.6236255700 0.0192061403 10817.1756 15 -225.5939194231 0.828E-03 0.6236514421 0.0192219485 11347.0104 16 -225.5936232619 0.830E-03 0.6211992330 0.0191907758 11614.9065 17 -225.5935175600 0.786E-03 0.6203318892 0.0191775800 11639.9408 18 -225.5936696730 0.757E-03 0.6216073957 0.0191958060 12156.3677 19 -225.5936264214 0.723E-03 0.6214131970 0.0191827560 12871.3734 20 -225.5937316049 0.694E-03 0.6223675693 0.0191930136 13554.7577 21 -225.5938262367 0.667E-03 0.6230003358 0.0192083809 13865.3565 22 -225.5936597040 0.647E-03 0.6217311153 0.0191887965 14099.3178 23 -225.5934761446 0.645E-03 0.6203375788 0.0191667289 14425.2016 24 -225.5933934874 0.623E-03 0.6199706704 0.0191454346 14899.3901 25 -225.5933674613 0.598E-03 0.6199805055 0.0191394072 15292.6745 26 -225.5933595828 0.574E-03 0.6206224565 0.0191201824 15428.5855 27 -225.5931663123 0.599E-03 0.6190868407 0.0190997214 16085.2574 28 -225.5932986146 0.592E-03 0.6202592136 0.0191125466 16758.1897 29 -225.5932795586 0.572E-03 0.6198417658 0.0191157073 17366.7124 30 -225.5936851574 0.687E-03 0.6218919632 0.0191940744 17928.8921 31 -225.5935870520 0.672E-03 0.6217092893 0.0191656576 18181.8075 32 -225.5935915380 0.648E-03 0.6213772881 0.0191768189 18761.1516 33 -225.5935134940 0.632E-03 0.6212939454 0.0191538466 19106.1083 34 -225.5934428278 0.618E-03 0.6208305679 0.0191415299 19683.6394 35 -225.5935737614 0.614E-03 0.6215117725 0.0191649045 20057.5065 36 -225.5936309557 0.599E-03 0.6219419780 0.0191710830 20341.6657 37 -225.5936950136 0.577E-03 0.6224661821 0.0191783627 20605.2995 38 -225.5936410525 0.565E-03 0.6222107815 0.0191688177 20777.7335 39 -225.5936652381 0.550E-03 0.6223518625 0.0191729962 21098.7405 40 -225.5937842281 0.549E-03 0.6230031585 0.0191949405 21425.2684 41 -225.5937195223 0.540E-03 0.6225059602 0.0191875418 21998.4106 42 -225.5936898628 0.528E-03 0.6223658712 0.0191805967 22546.4401 43 -225.5938597925 0.540E-03 0.6233400234 0.0192094871 23166.7315 44 -225.5938463857 0.528E-03 0.6231586404 0.0192089632 23253.7765 45 -225.5938039558 0.517E-03 0.6228098533 0.0192048637 23549.5927 46 -225.5936558797 0.527E-03 0.6219529836 0.0191768487 23759.6845 47 -225.5937501304 0.525E-03 0.6226086041 0.0191908091 24183.1088 48 -225.5939399540 0.548E-03 0.6234837965 0.0192305242 24471.8595 49 -225.5938482956 0.545E-03 0.6228120288 0.0192189455 24737.2395 50 -225.5939338951 0.541E-03 0.6234008802 0.0192314840 25100.3566 51 -225.5939601146 0.530E-03 0.6235196040 0.0192378539 25387.8285 52 -225.5939124039 0.525E-03 0.6233154803 0.0192268359 25639.8919 53 -225.5938636516 0.518E-03 0.6228982883 0.0192228477 25794.6015 54 -225.5938124617 0.510E-03 0.6225128216 0.0192152305 26187.9525 55 -225.5937556898 0.504E-03 0.6221766651 0.0192058627 26403.3365 56 -225.5937877588 0.496E-03 0.6225605103 0.0192065977 26553.2456 57 -225.5937921714 0.487E-03 0.6225479649 0.0192077861 26591.7586 58 -225.5938344891 0.481E-03 0.6227509615 0.0192152369 26901.4355 59 -225.5937875795 0.475E-03 0.6224003022 0.0192090901 27060.3676 60 -225.5938506790 0.471E-03 0.6227559966 0.0192201383 27120.4457 61 -225.5939237905 0.454E-03 0.6232405412 0.0192309931 27443.5374 62 -225.5939189246 0.446E-03 0.6231435616 0.0192315883 27690.4416 63 -225.5939035224 0.439E-03 0.6230774831 0.0192284351 28077.2799 64 -225.5939866274 0.440E-03 0.6233777468 0.0192485550 28220.4625 65 -225.5939793713 0.434E-03 0.6235599762 0.0192410543 28294.3368 67 -225.5940575527 0.425E-03 0.6239132274 0.0192572667 28741.0306 69 -225.5940359869 0.423E-03 0.6237470104 0.0192551848 28993.0324 70 -225.5940641141 0.418E-03 0.6240240239 0.0192569901 29212.0396 71 -225.5939712384 0.422E-03 0.6234497311 0.0192419145 29464.4194 72 -225.5940018138 0.417E-03 0.6236632486 0.0192463435 29618.1703 73 -225.5939760329 0.412E-03 0.6235069993 0.0192418639 29627.9096 74 -225.5939190682 0.411E-03 0.6231075099 0.0192333848 30088.3272 75 -225.5939002921 0.405E-03 0.6231093054 0.0192269739 30461.8176 77 -225.5938400067 0.397E-03 0.6225955681 0.0192210292 30895.4285 78 -225.5938055595 0.393E-03 0.6223017740 0.0192169789 31087.2809 79 -225.5937461898 0.393E-03 0.6219547550 0.0192069618 31252.1916 80 -225.5937363210 0.388E-03 0.6219199942 0.0192045284 31574.7555 81 -225.5937217697 0.383E-03 0.6218654815 0.0192013738 32007.6778 83 -225.5936599486 0.371E-03 0.6216873414 0.0191862909 32133.6805 84 -225.5936371606 0.367E-03 0.6214900410 0.0191837786 32305.8296 85 -225.5936236631 0.363E-03 0.6214136280 0.0191814250 32385.4999 86 -225.5935618247 0.364E-03 0.6209287801 0.0191736859 32612.2938 87 -225.5935129957 0.363E-03 0.6204425708 0.0191700975 32939.4950 88 -225.5935285445 0.360E-03 0.6206183727 0.0191709588 33067.8209 89 -225.5934966111 0.357E-03 0.6204170149 0.0191655943 33158.6215 90 -225.5934510250 0.356E-03 0.6200810149 0.0191592658 33519.4090 91 -225.5934414086 0.352E-03 0.6200304605 0.0191579255 33652.2225 92 -225.5934645766 0.349E-03 0.6202236408 0.0191599827 33827.0725 93 -225.5934496533 0.342E-03 0.6200529639 0.0191598776 33970.9055 94 -225.5934616546 0.338E-03 0.6201554685 0.0191618254 34201.0046 96 -225.5934599816 0.332E-03 0.6201091671 0.0191615948 34384.5845 97 -225.5934829714 0.329E-03 0.6202921086 0.0191646176 34613.7280 98 -225.5934429128 0.328E-03 0.6199684591 0.0191603578 34770.5933 100 -225.5934852407 0.323E-03 0.6202608824 0.0191660996 34849.5285 101 -225.5934840318 0.320E-03 0.6202111166 0.0191671498 35145.8807 103 -225.5934556730 0.315E-03 0.6199434426 0.0191662701 35367.2215 104 -225.5934698836 0.312E-03 0.6201070991 0.0191667498 35739.0968 105 -225.5934636035 0.309E-03 0.6201325209 0.0191640874 35943.2405 106 -225.5934010385 0.312E-03 0.6196523433 0.0191562053 36138.0575 108 -225.5934795483 0.311E-03 0.6200775002 0.0191707212 36347.6155 110 -225.5933918486 0.312E-03 0.6194877938 0.0191572135 36489.9237 111 -225.5933723138 0.310E-03 0.6194186106 0.0191528686 36710.9195 112 -225.5934443897 0.298E-03 0.6198021515 0.0191660239 37091.8174 114 -225.5934889662 0.295E-03 0.6199686323 0.0191765728 37285.9065 115 -225.5934888449 0.293E-03 0.6199360172 0.0191768749 37408.6125 116 -225.5934826656 0.290E-03 0.6199582636 0.0191747262 37666.5204 117 -225.5935006795 0.288E-03 0.6200055951 0.0191793813 37712.9196 119 -225.5934857766 0.284E-03 0.6200565046 0.0191735390 37890.1726 120 -225.5935212046 0.284E-03 0.6202811879 0.0191791355 38078.4565 121 -225.5934951676 0.283E-03 0.6201027474 0.0191750928 38245.7419 122 -225.5934705773 0.282E-03 0.6198745418 0.0191731557 38306.6037 123 -225.5934395558 0.281E-03 0.6196851905 0.0191678277 38634.0262 124 -225.5934515368 0.279E-03 0.6198036474 0.0191688109 38926.3806 125 -225.5933882866 0.273E-03 0.6194057990 0.0191592339 39177.8116 126 -225.5934206123 0.272E-03 0.6195532254 0.0191663658 39460.9984 127 -225.5933923746 0.272E-03 0.6193979003 0.0191612504 39732.5805 128 -225.5933998244 0.270E-03 0.6195208147 0.0191605094 39769.6750 129 -225.5933823941 0.268E-03 0.6193002586 0.0191608831 40055.1210 131 -225.5933415567 0.270E-03 0.6189684771 0.0191561443 40113.1004 132 -225.5933642903 0.269E-03 0.6190596771 0.0191610428 40277.6769 133 -225.5933409858 0.268E-03 0.6188740749 0.0191582377 40367.6941 134 -225.5933294842 0.266E-03 0.6188880961 0.0191548487 40420.6114 135 -225.5933494975 0.265E-03 0.6190064967 0.0191581193 40585.0047 136 -225.5933812568 0.265E-03 0.6192358367 0.0191629410 40687.5826 137 -225.5933489871 0.262E-03 0.6189809264 0.0191591984 41004.0048 138 -225.5933742000 0.262E-03 0.6191353120 0.0191631763 41258.2265 139 -225.5933667306 0.260E-03 0.6190759911 0.0191618653 41538.7299 140 -225.5933750757 0.258E-03 0.6191284805 0.0191629491 41541.0795 142 -225.5934098656 0.259E-03 0.6193824815 0.0191680770 41671.0117 143 -225.5934051197 0.257E-03 0.6193576934 0.0191672474 41930.3225 144 -225.5934016210 0.255E-03 0.6193267480 0.0191671377 42163.3608 145 -225.5933978317 0.253E-03 0.6192663069 0.0191674808 42410.4595 147 -225.5934265781 0.252E-03 0.6194319132 0.0191728416 42504.0306 148 -225.5933795329 0.255E-03 0.6190860741 0.0191664442 42800.0847 149 -225.5933840539 0.249E-03 0.6190805428 0.0191675782 42836.7185 150 -225.5933574690 0.248E-03 0.6189012041 0.0191633224 43050.3429 152 -225.5933448944 0.245E-03 0.6188351435 0.0191612277 43285.7402 153 -225.5933623996 0.244E-03 0.6189066600 0.0191646262 43521.9865 154 -225.5933667611 0.243E-03 0.6189223864 0.0191659901 43681.9229 155 -225.5933789763 0.242E-03 0.6189795032 0.0191686363 43959.7387 156 -225.5934013553 0.241E-03 0.6191592733 0.0191711205 44059.5014 157 -225.5934173470 0.240E-03 0.6192740122 0.0191733860 44238.1200 158 -225.5934094050 0.239E-03 0.6192159558 0.0191721198 44315.1666 159 -225.5934393893 0.235E-03 0.6193427449 0.0191790318 44518.4578 160 -225.5934275875 0.234E-03 0.6192936720 0.0191765106 44721.6806 161 -225.5934431172 0.233E-03 0.6193706688 0.0191795825 44970.3526 163 -225.5934185876 0.231E-03 0.6192160639 0.0191752280 45108.7185 164 -225.5934318211 0.230E-03 0.6193182259 0.0191767951 45209.5285 165 -225.5934237056 0.229E-03 0.6192675321 0.0191757451 45326.7795 166 -225.5934383089 0.228E-03 0.6193856752 0.0191776516 45430.7097 167 -225.5934362565 0.227E-03 0.6193709888 0.0191777037 45625.2654 168 -225.5934403140 0.225E-03 0.6194281355 0.0191773229 45627.3665 169 -225.5934406782 0.224E-03 0.6194747174 0.0191762976 45873.4415 170 -225.5934483704 0.223E-03 0.6195530244 0.0191767856 46033.9195 171 -225.5934149852 0.222E-03 0.6193903386 0.0191709241 46220.3486 172 -225.5934230702 0.220E-03 0.6194703524 0.0191715753 46397.3035 173 -225.5934111544 0.219E-03 0.6193837298 0.0191697663 46427.9451 174 -225.5934212572 0.218E-03 0.6194216064 0.0191720188 46566.6338 175 -225.5934245652 0.217E-03 0.6194943838 0.0191713135 46727.0625 176 -225.5934298815 0.216E-03 0.6195318560 0.0191719374 46844.2296 177 -225.5934474771 0.216E-03 0.6196941889 0.0191735419 46999.8082 179 -225.5934341019 0.213E-03 0.6196395079 0.0191708833 47064.8825 180 -225.5934358836 0.207E-03 0.6197290838 0.0191687933 47118.4847 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 37.305134 GB ] [ VIRT MEM : 51.388042 GB ] <<<<< .. .. >>>>> [ WALL TIME: 242580.387669 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 41920989 .. >>>>> [ RES MEM : 37.305134 GB ] [ VIRT MEM : 51.388042 GB ] <<<<< .. .. >>>>> [ WALL TIME: 242580.480167 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 41920989 * Number of comb teeth 100 * pt2_n_tasks_max 638 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8621551308505244 Summary at N_det = 41943040 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.48721614 # PT2 -0.10621974 0.00020692 # rPT2 -0.10422194 0.00020302 # # E+PT2 -225.59343588 0.00020692 # E+rPT2 -225.59143807 0.00020302 # ============ ============================= N_det = 41943040 N_states = 1 * State 1 < S^2 > = 7.267544011466382E-003 E = -225.487216138688 Variance = 0.619729083793786 PT norm = 0.138451411329078 PT2 = -0.106219744889975 rPT2 = -0.104221936138906 E+PT2 = -225.593435883578 +/- 2.069153251632630E-004 E+rPT2 = -225.591438074827 +/- 2.030236075944647E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.076852577173 Vee = 238.855711513360 Vecp = 0.000000000000000E+000 T = 225.229575204061 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1086 -225.59327495 -0.1106 -225.60022608 -0.1122 -225.60229971 -0.1140 -225.60022677 -0.1155 -225.59844466 -0.1178 -225.60303657 -0.1245 -225.61058798 =========== =================== * Number of unique beta determinants 3205609 * Number of unique alpha determinants 3187483 .. >>>>> [ RES MEM : 45.044914 GB ] [ VIRT MEM : 54.890980 GB ] <<<<< .. .. >>>>> [ WALL TIME: 281892.531495 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 83886080 * Number of threads for diagonalization 72 * Memory(Gb) 120.7199910953641 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.4872161388 0.007268 0.178E-02 2 -225.4956731083 0.009608 0.237E-03 3 -225.4959329226 0.009781 0.279E-04 4 -225.4959807234 0.009917 0.134E-05 5 -225.4959851035 0.009935 0.294E-06 6 -225.4959857773 0.009939 0.528E-07 7 -225.4959859280 0.009939 0.901E-08 8 -225.4959859580 0.009939 0.196E-08 9 -225.4959859638 0.009939 0.425E-09 10 -225.4959859651 0.009939 0.807E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 126.194523 GB ] [ VIRT MEM : 151.038361 GB ] <<<<< .. .. >>>>> [ WALL TIME: 673668.829063 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 44.319744 GB ] [ VIRT MEM : 54.160900 GB ] <<<<< .. .. >>>>> [ WALL TIME: 673676.674892 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -225.4959859651402 * S^2 of state 1 0.9938719652867157E-02 * Saved determinants 83886080 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 42.106415 GB ] [ VIRT MEM : 47.577614 GB ] <<<<< .. .. >>>>> [ WALL TIME: 674674.497024 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 83845222 .. >>>>> [ RES MEM : 42.106415 GB ] [ VIRT MEM : 47.577614 GB ] <<<<< .. .. >>>>> [ WALL TIME: 674674.681918 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 83845222 * Number of comb teeth 100 * pt2_n_tasks_max 638 * PT2 Energy denominator -225.4959859651402 .. >>>>> [ RES MEM : 56.481632 GB ] [ VIRT MEM : 61.955868 GB ] <<<<< .. .. >>>>> [ WALL TIME: 674750.963243 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 83845222 .. >>>>> [ RES MEM : 56.481632 GB ] [ VIRT MEM : 61.955868 GB ] <<<<< .. .. >>>>> [ WALL TIME: 674751.144210 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 83845222 * Number of comb teeth 100 * pt2_n_tasks_max 638 * Number of tasks 85036342 * Number of fragmented tasks 27562 * Number of threads for PT2 72 * Memory (Gb) 26.56890447415412 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5933342647 0.231E-02 0.5722736205 0.0174301516 6586.1975 4 -225.5927725146 0.167E-02 0.5698657773 0.0172974849 8239.6084 5 -225.5938779632 0.173E-02 0.5789893886 0.0174342898 9757.1534 6 -225.5937855220 0.136E-02 0.5790236375 0.0174020817 11396.5856 7 -225.5941468140 0.120E-02 0.5806672290 0.0174746011 12804.6130 8 -225.5941947961 0.106E-02 0.5808980429 0.0174919382 14362.5955 9 -225.5950363644 0.128E-02 0.5852345144 0.0176574365 15915.2379 10 -225.5952303296 0.115E-02 0.5858094382 0.0177061291 16524.8957 11 -225.5955182530 0.108E-02 0.5880230406 0.0177436061 17164.3077 12 -225.5957948615 0.102E-02 0.5882984015 0.0178343003 18313.2106 13 -225.5957617625 0.935E-03 0.5889814938 0.0178058205 19192.0605 14 -225.5959885816 0.895E-03 0.5897109471 0.0178647609 20544.6656 15 -225.5952486434 0.108E-02 0.5849884438 0.0177425149 21703.0034 16 -225.5954119531 0.102E-02 0.5857948253 0.0177788555 22014.5936 17 -225.5951656929 0.990E-03 0.5844446924 0.0177347191 22475.3154 18 -225.5954959170 0.991E-03 0.5873502258 0.0177682931 23466.0641 19 -225.5956360216 0.956E-03 0.5889406007 0.0177662254 24783.1165 20 -225.5954934042 0.918E-03 0.5882249319 0.0177372969 26142.7594 21 -225.5956148126 0.881E-03 0.5891536487 0.0177531668 26463.2850 22 -225.5956578143 0.841E-03 0.5894286889 0.0177628942 27446.3388 23 -225.5955853897 0.807E-03 0.5894160312 0.0177392274 27948.2167 24 -225.5954808229 0.779E-03 0.5887886517 0.0177194560 28837.7085 25 -225.5955601984 0.751E-03 0.5892439318 0.0177332535 29308.4895 26 -225.5955393283 0.722E-03 0.5894774144 0.0177190708 29684.5307 27 -225.5956610072 0.712E-03 0.5898992674 0.0177482944 31021.4168 28 -225.5956221763 0.687E-03 0.5895354239 0.0177464086 32155.7295 29 -225.5954390714 0.688E-03 0.5883868076 0.0177156248 33294.9767 30 -225.5954338713 0.665E-03 0.5885708127 0.0177081207 34467.6935 31 -225.5954001208 0.644E-03 0.5887405601 0.0176915607 34861.4416 32 -225.5952638874 0.638E-03 0.5878978120 0.0176696842 36047.7536 33 -225.5951831797 0.630E-03 0.5870433705 0.0176655152 36549.3885 34 -225.5952437286 0.614E-03 0.5876184907 0.0176689604 37710.9594 35 -225.5952763637 0.591E-03 0.5874819737 0.0176833496 38246.2815 36 -225.5952921885 0.574E-03 0.5873611466 0.0176917204 38962.7025 37 -225.5951885831 0.568E-03 0.5866211299 0.0176767760 39456.7467 38 -225.5949848403 0.590E-03 0.5854217565 0.0176417815 39777.7725 39 -225.5949955253 0.574E-03 0.5856773671 0.0176378576 40330.0284 40 -225.5949782761 0.555E-03 0.5852357191 0.0176434238 40846.9526 41 -225.5948864618 0.549E-03 0.5848044503 0.0176243826 41855.8365 42 -225.5948463816 0.537E-03 0.5846149108 0.0176150329 42808.1605 43 -225.5948956143 0.527E-03 0.5852097445 0.0176149056 43855.7986 44 -225.5948809282 0.515E-03 0.5849717089 0.0176161877 44115.4377 45 -225.5949119525 0.504E-03 0.5853965069 0.0176154352 44684.5816 46 -225.5949709709 0.486E-03 0.5860447179 0.0176174401 44866.9008 47 -225.5949131736 0.479E-03 0.5857463960 0.0176062495 45930.8446 48 -225.5947961060 0.483E-03 0.5848835630 0.0175897366 46382.0685 49 -225.5949283474 0.491E-03 0.5859532828 0.0176058578 46854.8445 50 -225.5948748463 0.477E-03 0.5853840983 0.0176045074 47648.7065 51 -225.5947803589 0.477E-03 0.5848642990 0.0175878700 48033.5070 52 -225.5946128797 0.497E-03 0.5839849002 0.0175566740 48624.1034 53 -225.5945605904 0.490E-03 0.5836878386 0.0175471896 48884.0030 54 -225.5944847532 0.486E-03 0.5832867619 0.0175324370 49538.9665 55 -225.5944900078 0.477E-03 0.5832446057 0.0175353919 49982.9779 56 -225.5944233630 0.473E-03 0.5827931601 0.0175255818 50216.0167 57 -225.5944002979 0.465E-03 0.5826230369 0.0175222906 50372.9445 58 -225.5944054206 0.457E-03 0.5826065117 0.0175251539 50921.5917 59 -225.5944086166 0.449E-03 0.5826583883 0.0175250809 51264.1994 60 -225.5943844535 0.442E-03 0.5824450082 0.0175227300 51321.8929 61 -225.5943218668 0.435E-03 0.5818079591 0.0175201409 51724.8615 62 -225.5943308413 0.428E-03 0.5818327468 0.0175230086 52192.7867 63 -225.5943583021 0.422E-03 0.5819811587 0.0175281269 52908.9083 64 -225.5943313421 0.416E-03 0.5818841701 0.0175212741 53279.4584 65 -225.5943410426 0.409E-03 0.5820881799 0.0175184200 53302.1521 66 -225.5943273916 0.403E-03 0.5818172153 0.0175209402 53397.2264 67 -225.5942897341 0.399E-03 0.5815554524 0.0175154249 53766.9058 68 -225.5942737055 0.393E-03 0.5815042788 0.0175111625 54129.3945 69 -225.5941934840 0.384E-03 0.5808761452 0.0175015068 54573.2455 70 -225.5942063048 0.379E-03 0.5808697404 0.0175060396 54693.5872 71 -225.5941822976 0.374E-03 0.5808177841 0.0174994006 55449.1135 72 -225.5941723617 0.369E-03 0.5807609910 0.0174977942 55845.0436 74 -225.5941627748 0.367E-03 0.5806764505 0.0174962059 56610.1211 75 -225.5942313743 0.368E-03 0.5809605615 0.0175117986 56915.0611 76 -225.5941898373 0.366E-03 0.5806918774 0.0175053244 57135.5646 77 -225.5942075307 0.353E-03 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0.5843514368 0.0175932835 92161.4175 198 -225.5947367716 0.222E-03 0.5842709746 0.0175926246 92455.3295 199 -225.5947342992 0.221E-03 0.5842655554 0.0175917917 92533.5323 201 -225.5947646454 0.220E-03 0.5843869289 0.0175980596 92784.0569 202 -225.5947470922 0.219E-03 0.5842912566 0.0175946280 92893.0012 203 -225.5947616728 0.219E-03 0.5843690064 0.0175972336 93173.3067 204 -225.5947449665 0.218E-03 0.5842599934 0.0175943056 93202.6495 205 -225.5947690985 0.219E-03 0.5843940546 0.0175987193 93344.5972 206 -225.5947654574 0.218E-03 0.5843894168 0.0175976739 93477.9924 207 -225.5947746013 0.217E-03 0.5844650819 0.0175986957 93775.9656 208 -225.5947697361 0.216E-03 0.5844453618 0.0175977486 93860.2144 209 -225.5947419363 0.212E-03 0.5842054363 0.0175951291 93920.9647 210 -225.5947460019 0.211E-03 0.5842615661 0.0175951933 94056.4738 211 -225.5947587460 0.210E-03 0.5843600674 0.0175968064 94064.2455 212 -225.5947302721 0.211E-03 0.5841978968 0.0175919988 94223.8646 213 -225.5947492217 0.211E-03 0.5843098849 0.0175953098 94435.3427 214 -225.5947576596 0.210E-03 0.5843445607 0.0175969195 94576.5735 215 -225.5947695540 0.209E-03 0.5844228799 0.0175988033 94981.6517 216 -225.5947714983 0.208E-03 0.5844589569 0.0175985180 95152.6665 217 -225.5947744703 0.208E-03 0.5845053746 0.0175985569 95350.8732 218 -225.5947912009 0.207E-03 0.5845976418 0.0176016342 95606.0831 220 -225.5947849555 0.206E-03 0.5845399548 0.0176010982 95805.7556 221 -225.5947818110 0.205E-03 0.5845269446 0.0176005226 96074.8847 222 -225.5947921964 0.205E-03 0.5846164308 0.0176015254 96208.8345 223 -225.5947811468 0.204E-03 0.5845489646 0.0175996698 96271.3195 224 -225.5947894451 0.203E-03 0.5846085559 0.0176007834 96494.7078 226 -225.5948079410 0.202E-03 0.5847269445 0.0176037357 96785.0419 227 -225.5947925738 0.202E-03 0.5846164630 0.0176014601 97001.5901 228 -225.5948076649 0.202E-03 0.5847275436 0.0176035946 97305.2924 229 -225.5947723036 0.204E-03 0.5845076364 0.0175978921 97561.3184 230 -225.5947659100 0.203E-03 0.5844936509 0.0175963616 97717.9458 231 -225.5947644700 0.202E-03 0.5844990306 0.0175958487 98036.4241 232 -225.5947632486 0.201E-03 0.5844736562 0.0175959360 98259.3570 234 -225.5947752869 0.200E-03 0.5845378160 0.0175981500 98557.0455 235 -225.5947808109 0.199E-03 0.5845853610 0.0175985887 98664.0155 236 -225.5947777575 0.198E-03 0.5845665414 0.0175979833 98775.4051 237 -225.5947632360 0.198E-03 0.5844312975 0.0175966867 98916.7325 239 -225.5947734341 0.197E-03 0.5845152186 0.0175977113 99049.1336 240 -225.5947640756 0.196E-03 0.5844672097 0.0175959939 99277.0099 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 57.193314 GB ] [ VIRT MEM : 63.479919 GB ] <<<<< .. .. >>>>> [ WALL TIME: 774339.998011 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 83845222 .. >>>>> [ RES MEM : 57.193314 GB ] [ VIRT MEM : 63.479919 GB ] <<<<< .. .. >>>>> [ WALL TIME: 774340.172051 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 83845222 * Number of comb teeth 100 * pt2_n_tasks_max 638 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8718884073399830 Summary at N_det = 83886080 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.49598597 # PT2 -0.09877811 0.00019620 # rPT2 -0.09707007 0.00019280 # # E+PT2 -225.59476408 0.00019620 # E+rPT2 -225.59305603 0.00019280 # ============ ============================= N_det = 83886080 N_states = 1 * State 1 < S^2 > = 9.938719652867157E-003 E = -225.495985965140 Variance = 0.584467209703419 PT norm = 0.132649892180279 PT2 = -9.877811049110637E-002 rPT2 = -9.707006619884163E-002 E+PT2 = -225.594764075631 +/- 1.961952951735883E-004 E+rPT2 = -225.593056031339 +/- 1.928027393489797E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.081268603669 Vee = 238.834084893598 Vecp = 0.000000000000000E+000 T = 225.246848023868 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1042 -225.61501604 -0.1086 -225.60794254 -0.1106 -225.60795170 -0.1122 -225.60773828 -0.1140 -225.60615323 -0.1155 -225.60461975 -0.1178 -225.60604440 =========== =================== * Number of unique beta determinants 4407387 * Number of unique alpha determinants 4404695