Date: 02/02/2021 21:52:22 =============== 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 : CBD_D2h Task server running : tcp://172.28.0.65:41279 * mo_num 80 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001028 s ] [ CPU TIME: 0.133904 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.003310 s ] [ CPU TIME: 0.255802 s ] <<<<< .. * N_int 2 MO map initialized: 5250420 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.040675 s ] [ CPU TIME: 2.342010 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.051918 s ] [ CPU TIME: 2.970442 s ] <<<<< .. AO map initialized : 6374235 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019657 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.059183 s ] [ CPU TIME: 3.388256 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.062222 s ] [ CPU TIME: 3.581090 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.065939 s ] [ CPU TIME: 3.804401 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019733 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.068978 s ] [ CPU TIME: 3.991368 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.072516 s ] [ CPU TIME: 4.219482 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.073778 s ] [ CPU TIME: 4.303034 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.021381 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.157707 s ] [ CPU TIME: 8.353595 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.021515 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.161189 s ] [ CPU TIME: 8.589684 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.021538 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.165723 s ] [ CPU TIME: 8.896184 s ] <<<<< .. .. >>>>> [ RES MEM : 0.021542 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.168047 s ] [ CPU TIME: 9.053083 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 -0.782486 -0.672080 0.000000 C 6.000000 0.782486 -0.672080 0.000000 C 6.000000 -0.782486 0.672080 0.000000 C 6.000000 0.782486 0.672080 0.000000 H 1.000000 -1.542278 -1.434041 0.000000 H 1.000000 1.542278 -1.434041 0.000000 H 1.000000 -1.542278 1.434041 0.000000 H 1.000000 1.542278 1.434041 0.000000 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 36.0937938690186 MB Number of AO integrals : 3172943 cpu time : 118.167827000000 s wall time : 1.98801898956299 s ( x 59.4399890646799 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.073158 GB ] [ VIRT MEM : 5.169567 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.095883 s ] [ CPU TIME: 124.388689 s ] <<<<< .. Buffers : 17.57608 MB / core 20.23809 % in 3.20911598205566 s 59.0657920837402 MB Molecular integrals provided: Size of MO map 58.3898277282715 MB Number of MO integrals: 2984975 cpu time : 250.241041000000 s wall time : 3.65279507637024 s ( x 68.5067286196254 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.735600 GB ] [ VIRT MEM : 5.911629 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.728855 s ] [ CPU TIME: 373.726169 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.735600 GB ] [ VIRT MEM : 5.911629 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.734243 s ] [ CPU TIME: 374.108615 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 Read psi_coef 1 2 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.737141 GB ] [ VIRT MEM : 5.913128 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.771697 s ] [ CPU TIME: 376.762743 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.737141 GB ] [ VIRT MEM : 5.913128 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.773936 s ] [ CPU TIME: 376.922677 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.740162 GB ] [ VIRT MEM : 5.916115 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.813536 s ] [ CPU TIME: 379.730670 s ] <<<<< .. .. >>>>> [ RES MEM : 0.740234 GB ] [ VIRT MEM : 5.916115 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.863103 s ] [ CPU TIME: 383.206412 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 0.740234 GB ] [ VIRT MEM : 5.916115 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.863797 s ] [ CPU TIME: 383.255706 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 0.740234 GB ] [ VIRT MEM : 5.919102 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.864967 s ] [ CPU TIME: 383.337981 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 0.754162 GB ] [ VIRT MEM : 5.936714 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.867646 s ] [ CPU TIME: 383.520653 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 0.754162 GB ] [ VIRT MEM : 5.936714 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.868222 s ] [ CPU TIME: 383.562835 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.754410 GB ] [ VIRT MEM : 5.936714 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.883914 s ] [ CPU TIME: 384.674104 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.754410 GB ] [ VIRT MEM : 5.936714 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.884535 s ] [ CPU TIME: 384.718756 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 1.144775 GB ] [ VIRT MEM : 7.815540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.128325 s ] [ CPU TIME: 402.226653 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 1.144775 GB ] [ VIRT MEM : 7.815540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.147948 s ] [ CPU TIME: 403.617531 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.146797 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.172469 s ] [ CPU TIME: 404.409204 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.146797 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.173109 s ] [ CPU TIME: 404.454957 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 1.146797 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.176302 s ] [ CPU TIME: 404.679655 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.146797 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.187299 s ] [ CPU TIME: 405.448188 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.192863 s ] [ CPU TIME: 405.839522 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.193462 s ] [ CPU TIME: 405.882380 s ] <<<<< .. .. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.194085 s ] [ CPU TIME: 405.925896 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.195282 s ] [ CPU TIME: 406.009736 s ] <<<<< .. .. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.195555 s ] [ CPU TIME: 406.029491 s ] <<<<< .. * Nuclear repulsion energy 98.83857163661575 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.196192 s ] [ CPU TIME: 406.073790 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 1.153042 GB ] [ VIRT MEM : 7.890156 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.204868 s ] [ CPU TIME: 406.685756 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 1.153042 GB ] [ VIRT MEM : 7.890156 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.205494 s ] [ CPU TIME: 406.730440 s ] <<<<< .. * Target maximum memory (GB) 170 * Number of occupation patterns 1 .. >>>>> [ RES MEM : 1.154560 GB ] [ VIRT MEM : 7.891655 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.206440 s ] [ CPU TIME: 406.779646 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.154560 GB ] [ VIRT MEM : 7.891655 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.207651 s ] [ CPU TIME: 406.864105 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.154800 GB ] [ VIRT MEM : 7.891655 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.210698 s ] [ CPU TIME: 407.077968 s ] <<<<< .. .. >>>>> [ RES MEM : 1.155857 GB ] [ VIRT MEM : 7.891655 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.211404 s ] [ CPU TIME: 407.120646 s ] <<<<< .. * Energy of state 1 -153.6409599853311 * S^2 of state 1 0.000000000000000 -------------------------------------------------------------------------------- * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.155857 GB ] [ VIRT MEM : 7.897842 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.248561 s ] [ CPU TIME: 409.717138 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 1.000000 # Total weight 1.000000 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.155857 GB ] [ VIRT MEM : 7.897842 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.249475 s ] [ CPU TIME: 409.781646 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 1.155857 GB ] [ VIRT MEM : 7.897842 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.250821 s ] [ CPU TIME: 409.876940 s ] <<<<< .. .. >>>>> [ RES MEM : 1.156090 GB ] [ VIRT MEM : 7.897842 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.251159 s ] [ CPU TIME: 409.901267 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 1.156090 GB ] [ VIRT MEM : 7.897842 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.251432 s ] [ CPU TIME: 409.920822 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 4 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.6409599853311 * PT2 Energy denominator 98.83857163661575 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of virtual MOs 0 * Number of active MOs 76 Active MOs: 5 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 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 1.159054 GB ] [ VIRT MEM : 7.909966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.293302 s ] [ CPU TIME: 412.155701 s ] <<<<< .. n_d = 4 .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.159306 GB ] [ VIRT MEM : 7.909966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.565167 s ] [ CPU TIME: 424.490452 s ] <<<<< .. .. >>>>> [ RES MEM : 1.159306 GB ] [ VIRT MEM : 7.909966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.571174 s ] [ CPU TIME: 424.913587 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 9 * Number of unique beta determinants 6 * Number of unique alpha determinants 6 Using pt2-matching weight in selection # PT2 weight 1.500000 0.5000000 # Total weight 1.500000 5.0000001E+19 .. >>>>> [ RES MEM : 1.159473 GB ] [ VIRT MEM : 7.909973 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.607645 s ] [ CPU TIME: 427.453506 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 2.250000 0.2500000 # Total weight 2.250000 2.5000001E+19 * Correlation ratio -0.1071403889154456E-01 Summary at N_det = 9 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.64095999 98.83857164 # Excit. (au) 0.00000000 252.47953162 # Excit. (eV) 0.00000000 6870.32067878 # PT2 -0.73606643 0.00000000 0.00000000 0.00000000 # rPT2 -0.49675164 0.00000000 0.00000000 0.00000000 # # E+PT2 -154.37702641 0.00000000 98.83857164 0.00000000 # E+rPT2 -154.13771163 0.00000000 98.83857164 0.00000000 # Excit. (au) 0.00000000 0.00000000 253.21559805 0.00000000 # Excit. (eV) 0.00000000 0.00000000 6890.35007430 0.00000000 # ============ ============================= ============================= N_det = 9 N_states = 2 N_sop = 4 * State 1 < S^2 > = 0.000000000000000E+000 E = -153.640959985331 Variance = 1.61429590452442 PT norm = 0.694088917763936 PT2 = -0.736066427715713 rPT2 = -0.496751641945409 E+PT2 = -154.377026413047 +/- 0.000000000000000E+000 E+rPT2 = -154.137711627276 +/- 0.000000000000000E+000 * State 2 < S^2 > = 0.000000000000000E+000 E = 98.8385716366158 Variance = 0.000000000000000E+000 PT norm = 0.000000000000000E+000 PT2 = 0.000000000000000E+000 rPT2 = 0.000000000000000E+000 E+PT2 = 98.8385716366158 +/- 0.000000000000000E+000 E+rPT2 = 98.8385716366158 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 252.479531621947 6870.32067877646 ----- Variational + perturbative Energy difference (au | eV) Delta E = 253.215598049663 6890.35007429538 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 252.976283263892 6883.83798473766 .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.159473 GB ] [ VIRT MEM : 7.909973 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.609032 s ] [ CPU TIME: 427.552727 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 = 98.8385716366158 Ven = -556.107082300908 Vee = 149.789199255791 Vecp = 0.000000000000000E+000 T = 153.838351423171 State 2 --------- Vnn = 98.8385716366158 Ven = 0.000000000000000E+000 Vee = 0.000000000000000E+000 Vecp = 0.000000000000000E+000 T = 0.000000000000000E+000 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.163502 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.638465 s ] [ CPU TIME: 429.610092 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.163502 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.641705 s ] [ CPU TIME: 429.828155 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.163502 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.644726 s ] [ CPU TIME: 430.034558 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.163738 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.667550 s ] [ CPU TIME: 431.612737 s ] <<<<< .. * Energy of state 1 -153.6923255756165 * S^2 of state 1 0.2658605891619683E-17 * Energy of state 2 -153.5028728122699 * S^2 of state 2 -0.2376646442695117E-17 * Saved determinants 9 -------------------------------------------------------------------------------- * Number of unique beta determinants 6 * Number of unique alpha determinants 6 Using pt2-matching weight in selection # PT2 weight 2.250000 0.2500000 # Total weight 2.250000 0.2614077 .. >>>>> [ RES MEM : 1.163910 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.728873 s ] [ CPU TIME: 435.911400 s ] <<<<< .. * Number of generators 9 .. >>>>> [ RES MEM : 1.163910 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.729150 s ] [ CPU TIME: 435.931990 s ] <<<<< .. * Number of selectors 9 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.6923255756165 * PT2 Energy denominator -153.5028728122699 .. >>>>> [ RES MEM : 1.168186 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.736066 s ] [ CPU TIME: 436.427772 s ] <<<<< .. * Number of generators 9 .. >>>>> [ RES MEM : 1.168186 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.736338 s ] [ CPU TIME: 436.447894 s ] <<<<< .. * Number of selectors 9 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 9 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7003715001046657E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 8 -154.3067714277 0.00 1.5239174405 0.2915582685 0.1869 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.170376 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.943151 s ] [ CPU TIME: 450.084502 s ] <<<<< .. * Number of generators 9 .. >>>>> [ RES MEM : 1.170376 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.943534 s ] [ CPU TIME: 450.112621 s ] <<<<< .. * Number of selectors 9 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 9 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7003715001046657E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 8 -154.2053380994 0.00 1.5731250648 0.4268141111 0.1879 ========== ================= =========== =============== =============== ================= n_d = 12 Using pt2-matching weight in selection # PT2 weight 2.250000 0.2500000 # Total weight 2.250000 0.2614077 .. >>>>> [ RES MEM : 1.170578 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.150252 s ] [ CPU TIME: 463.850010 s ] <<<<< .. * Number of generators 9 .. >>>>> [ RES MEM : 1.170578 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.150535 s ] [ CPU TIME: 463.870794 s ] <<<<< .. * Number of selectors 9 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 2.100921 0.2677397 # Total weight 2.100921 0.2799569 * Correlation ratio 0.8834090067465698E-01 Summary at N_det = 9 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.69232558 -153.50287281 # Excit. (au) 0.00000000 0.18945276 # Excit. (eV) 0.00000000 5.15527429 # PT2 -0.61444585 0.00000000 -0.70246529 0.00000000 # rPT2 -0.47573994 0.00000000 -0.49233133 0.00000000 # # E+PT2 -154.30677143 0.00000000 -154.20533810 0.00000000 # E+rPT2 -154.16806551 0.00000000 -153.99520414 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.10143333 0.00000000 # Excit. (eV) 0.00000000 0.00000000 2.76014253 0.00000000 # ============ ============================= ============================= N_det = 9 N_states = 2 N_sop = 4 * State 1 < S^2 > = 2.658605891619683E-018 E = -153.692325575617 Variance = 1.52391744047588 PT norm = 0.539961358321875 PT2 = -0.614445852051773 rPT2 = -0.475739939146931 E+PT2 = -154.306771427668 +/- 0.000000000000000E+000 E+rPT2 = -154.168065514763 +/- 0.000000000000000E+000 * State 2 < S^2 > = -2.376646442695117E-018 E = -153.502872812270 Variance = 1.57312506477153 PT norm = 0.653310118606568 PT2 = -0.702465287148345 rPT2 = -0.492331328724886 E+PT2 = -154.205338099418 +/- 0.000000000000000E+000 E+rPT2 = -153.995204140995 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 0.189452763346594 5.15527428821603 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.101433328250022 2.76014252765935 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.172861373768654 4.70379940558025 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.031272539839 Vee = 149.627013241918 Vecp = 0.000000000000000E+000 T = 153.873362085689 State 2 --------- Vnn = 98.8385716366158 Ven = -555.210247872243 Vee = 149.052051906544 Vecp = 0.000000000000000E+000 T = 153.816751516813 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4968 -154.85532807 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== 0.0000 98.83857164 253.69389971 6903.36533044 =========== =================== =================== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.170593 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.189196 s ] [ CPU TIME: 466.544495 s ] <<<<< .. * Energy of state 1 -153.7201184719933 * S^2 of state 1 -0.3458943405210845E-17 * Energy of state 2 -153.5411808432697 * S^2 of state 2 0.6135472648109579E-18 * Saved determinants 19 -------------------------------------------------------------------------------- * Number of unique beta determinants 11 * Number of unique alpha determinants 11 Using pt2-matching weight in selection # PT2 weight 2.100921 0.2677397 # Total weight 2.100921 0.3014656 .. >>>>> [ RES MEM : 1.170773 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.235228 s ] [ CPU TIME: 469.738771 s ] <<<<< .. * Number of generators 19 .. >>>>> [ RES MEM : 1.170773 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.235511 s ] [ CPU TIME: 469.759293 s ] <<<<< .. * Number of selectors 19 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7201184719933 * PT2 Energy denominator -153.5411808432697 .. >>>>> [ RES MEM : 1.170773 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.239442 s ] [ CPU TIME: 470.033225 s ] <<<<< .. * Number of generators 19 .. >>>>> [ RES MEM : 1.170773 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.239738 s ] [ CPU TIME: 470.054034 s ] <<<<< .. * Number of selectors 19 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 19 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7113583870232105E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 18 -154.2848979591 0.00 1.4644852385 0.2516495451 0.2048 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.171368 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.461626 s ] [ CPU TIME: 484.392378 s ] <<<<< .. * Number of generators 19 .. >>>>> [ RES MEM : 1.171368 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.461920 s ] [ CPU TIME: 484.400327 s ] <<<<< .. * Number of selectors 19 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 19 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7113583870232105E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 18 -154.1395114413 0.00 1.4938037920 0.2907055489 0.2032 ========== ================= =========== =============== =============== ================= n_d = 26 Using pt2-matching weight in selection # PT2 weight 2.100921 0.2677397 # Total weight 2.100921 0.3014656 .. >>>>> [ RES MEM : 1.171429 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.682407 s ] [ CPU TIME: 498.469221 s ] <<<<< .. * Number of generators 19 .. >>>>> [ RES MEM : 1.171429 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.682701 s ] [ CPU TIME: 498.490233 s ] <<<<< .. * Number of selectors 19 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.327040 0.5651674 # Total weight 1.327040 0.6363588 * Correlation ratio 0.1407155939544575 Summary at N_det = 19 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.72011847 -153.54118084 # Excit. (au) 0.00000000 0.17893763 # Excit. (eV) 0.00000000 4.86914279 # PT2 -0.56477949 0.00000000 -0.59833060 0.00000000 # rPT2 -0.45122813 0.00000000 -0.46356863 0.00000000 # # E+PT2 -154.28489796 0.00000000 -154.13951144 0.00000000 # E+rPT2 -154.17134660 0.00000000 -154.00474947 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.14538652 0.00000000 # Excit. (eV) 0.00000000 0.00000000 3.95617020 0.00000000 # ============ ============================= ============================= N_det = 19 N_states = 2 N_sop = 9 * State 1 < S^2 > = -3.458943405210845E-018 E = -153.720118471993 Variance = 1.46448523851001 PT norm = 0.501646832997456 PT2 = -0.564779487069922 rPT2 = -0.451228132747400 E+PT2 = -154.284897959063 +/- 0.000000000000000E+000 E+rPT2 = -154.171346604741 +/- 0.000000000000000E+000 * State 2 < S^2 > = 6.135472648109579E-019 E = -153.541180843270 Variance = 1.49380379197643 PT norm = 0.539171168433370 PT2 = -0.598330598048355 rPT2 = -0.463568626145814 E+PT2 = -154.139511441318 +/- 0.000000000000000E+000 E+rPT2 = -154.004749469415 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 0.178937628723645 4.86914278925421 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.145386517745212 3.95617020066354 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.166597135325219 4.53334072864020 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.099732979825 Vee = 149.615647232895 Vecp = 0.000000000000000E+000 T = 153.925395638321 State 2 --------- Vnn = 98.8385716366158 Ven = -555.182074692322 Vee = 148.921446358461 Vecp = 0.000000000000000E+000 T = 153.880875853975 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4757 -154.23174689 -0.4968 -154.50177055 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.4923 -154.15859158 0.07315531 1.99065825 0.0000 98.38169165 252.88346220 6881.31219395 =========== =================== =================== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.173450 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.902426 s ] [ CPU TIME: 513.835088 s ] <<<<< .. * Energy of state 1 -153.7415783892892 * S^2 of state 1 -0.2246767169669797E-18 * Energy of state 2 -153.5481459148780 * S^2 of state 2 -0.4194198350882148E-17 * Saved determinants 49 -------------------------------------------------------------------------------- * Number of unique beta determinants 27 * Number of unique alpha determinants 27 Using pt2-matching weight in selection # PT2 weight 1.327040 0.5651674 # Total weight 1.327040 0.6212736 .. >>>>> [ RES MEM : 1.173470 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.949467 s ] [ CPU TIME: 517.119601 s ] <<<<< .. * Number of generators 49 .. >>>>> [ RES MEM : 1.173470 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.949773 s ] [ CPU TIME: 517.141878 s ] <<<<< .. * Number of selectors 49 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7415783892892 * PT2 Energy denominator -153.5481459148780 .. >>>>> [ RES MEM : 1.173470 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.954542 s ] [ CPU TIME: 517.481851 s ] <<<<< .. * Number of generators 49 .. >>>>> [ RES MEM : 1.173470 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.954830 s ] [ CPU TIME: 517.502954 s ] <<<<< .. * Number of selectors 49 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 49 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7443339489400387E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 48 -154.2681568569 0.00 1.4179777409 0.2215058397 0.2983 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.173977 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.270802 s ] [ CPU TIME: 537.248401 s ] <<<<< .. * Number of generators 49 .. >>>>> [ RES MEM : 1.173977 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.271085 s ] [ CPU TIME: 537.268763 s ] <<<<< .. * Number of selectors 49 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 49 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7443339489400387E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 48 -154.1344240094 0.00 1.4838530059 0.2745498606 0.3025 ========== ================= =========== =============== =============== ================= n_d = 69 Using pt2-matching weight in selection # PT2 weight 1.327040 0.5651674 # Total weight 1.327040 0.6212736 .. >>>>> [ RES MEM : 1.174648 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.592195 s ] [ CPU TIME: 557.130795 s ] <<<<< .. * Number of generators 49 .. >>>>> [ RES MEM : 1.174648 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.592484 s ] [ CPU TIME: 557.151722 s ] <<<<< .. * Number of selectors 49 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 0.7770591 1.286903 # Total weight 0.7770591 1.414659 * Correlation ratio 0.1811264445814563 Summary at N_det = 49 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.74157839 -153.54814591 # Excit. (au) 0.00000000 0.19343247 # Excit. (eV) 0.00000000 5.26356778 # PT2 -0.52657847 0.00000000 -0.58627809 0.00000000 # rPT2 -0.43108960 0.00000000 -0.45998836 0.00000000 # # E+PT2 -154.26815686 0.00000000 -154.13442401 0.00000000 # E+rPT2 -154.17266799 0.00000000 -154.00813427 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.13373285 0.00000000 # Excit. (eV) 0.00000000 0.00000000 3.63905756 0.00000000 # ============ ============================= ============================= N_det = 49 N_states = 2 N_sop = 19 * State 1 < S^2 > = -2.246767169669797E-019 E = -153.741578389289 Variance = 1.41797774088573 PT norm = 0.470644069052393 PT2 = -0.526578467581042 rPT2 = -0.431089603055544 E+PT2 = -154.268156856870 +/- 0.000000000000000E+000 E+rPT2 = -154.172667992345 +/- 0.000000000000000E+000 * State 2 < S^2 > = -4.194198350882148E-018 E = -153.548145914878 Variance = 1.48385300590284 PT norm = 0.523975057186794 PT2 = -0.586278094473988 rPT2 = -0.459988355590262 E+PT2 = -154.134424009352 +/- 0.000000000000000E+000 E+rPT2 = -154.008134270468 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 0.193432474411168 5.26356778451195 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.133732847518222 3.63905755778989 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.164533721876438 4.47719236685042 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.124341902616 Vee = 149.591401364144 Vecp = 0.000000000000000E+000 T = 153.952790512567 State 2 --------- Vnn = 98.8385716366158 Ven = -555.167617924821 Vee = 148.907959630635 Vecp = 0.000000000000000E+000 T = 153.872940742692 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4512 -154.20095389 -0.4757 -154.21785329 -0.4968 -154.38788544 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.4636 -154.44300897 -0.24205507 -6.58665661 -0.4923 -154.17906884 0.03878445 1.05537918 0.0000 98.12708677 252.51497221 6871.28506672 =========== =================== =================== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.179535 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.643747 s ] [ CPU TIME: 560.715849 s ] <<<<< .. * Energy of state 1 -153.7592041325138 * S^2 of state 1 -0.5383578373491327E-17 * Energy of state 2 -153.5890362320607 * S^2 of state 2 -0.1901919571343970E-17 * Saved determinants 123 -------------------------------------------------------------------------------- * Number of unique beta determinants 57 * Number of unique alpha determinants 57 Using pt2-matching weight in selection # PT2 weight 0.7770591 1.286903 # Total weight 0.7770591 1.368783 .. >>>>> [ RES MEM : 1.179714 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.691608 s ] [ CPU TIME: 564.029954 s ] <<<<< .. * Number of generators 123 .. >>>>> [ RES MEM : 1.179714 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.691916 s ] [ CPU TIME: 564.052325 s ] <<<<< .. * Number of selectors 123 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7592041325138 * PT2 Energy denominator -153.5890362320607 .. >>>>> [ RES MEM : 1.179714 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.696816 s ] [ CPU TIME: 564.399120 s ] <<<<< .. * Number of generators 123 .. >>>>> [ RES MEM : 1.179714 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.697108 s ] [ CPU TIME: 564.420531 s ] <<<<< .. * Number of selectors 123 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 123 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8256428726017475E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 119 -154.2567645334 0.00 1.3798008362 0.2008751665 0.5046 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.180584 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.219798 s ] [ CPU TIME: 599.745946 s ] <<<<< .. * Number of generators 123 .. >>>>> [ RES MEM : 1.180584 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.220088 s ] [ CPU TIME: 599.767557 s ] <<<<< .. * Number of selectors 123 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 123 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8256428726017475E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 120 -154.1099701241 0.00 1.4130560436 0.2174895363 0.4815 ========== ================= =========== =============== =============== ================= n_d = 173 Using pt2-matching weight in selection # PT2 weight 0.7770591 1.286903 # Total weight 0.7770591 1.368783 .. >>>>> [ RES MEM : 1.180969 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.721283 s ] [ CPU TIME: 634.026885 s ] <<<<< .. * Number of generators 123 .. >>>>> [ RES MEM : 1.180969 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.721565 s ] [ CPU TIME: 634.048146 s ] <<<<< .. * Number of selectors 123 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 0.7803518 1.281473 # Total weight 0.7803518 1.363007 * Correlation ratio 0.2142542007676178 Summary at N_det = 123 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.75920413 -153.58903623 # Excit. (au) 0.00000000 0.17016790 # Excit. (eV) 0.00000000 4.63050623 # PT2 -0.49756040 0.00000000 -0.52093389 0.00000000 # rPT2 -0.41433149 0.00000000 -0.42787546 0.00000000 # # E+PT2 -154.25676453 0.00000000 -154.10997012 0.00000000 # E+rPT2 -154.17353563 0.00000000 -154.01691169 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.14679441 0.00000000 # Excit. (eV) 0.00000000 0.00000000 3.99448090 0.00000000 # ============ ============================= ============================= N_det = 123 N_states = 2 N_sop = 37 * State 1 < S^2 > = -5.383578373491327E-018 E = -153.759204132514 Variance = 1.37980083624694 PT norm = 0.448190993379351 PT2 = -0.497560400895884 rPT2 = -0.414331493194944 E+PT2 = -154.256764533410 +/- 0.000000000000000E+000 E+rPT2 = -154.173535625709 +/- 0.000000000000000E+000 * State 2 < S^2 > = -1.901919571343970E-018 E = -153.589036232061 Variance = 1.41305604356943 PT norm = 0.466357734298579 PT2 = -0.520933891990092 rPT2 = -0.427875457193720 E+PT2 = -154.109970124051 +/- 0.000000000000000E+000 E+rPT2 = -154.016911689254 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 0.170167900453123 4.63050623484854 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.146794409358915 3.99448089779197 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.156623936454338 4.26195605838201 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.185292900739 Vee = 149.602031714426 Vecp = 0.000000000000000E+000 T = 153.985485417184 State 2 --------- Vnn = 98.8385716366158 Ven = -555.185752449392 Vee = 148.869142370842 Vecp = 0.000000000000000E+000 T = 153.889002209873 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4311 -154.19498720 -0.4512 -154.19824981 -0.4757 -154.21057515 -0.4968 -154.33276568 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.4600 -154.13386289 0.06112431 1.66327778 -0.4636 -154.15142537 0.04682443 1.27415819 -0.4923 -154.16199719 0.04857796 1.32187414 0.0000 96.38414791 250.71691359 6822.35738039 =========== =================== =================== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.228470 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.873042 s ] [ CPU TIME: 644.663850 s ] <<<<< .. * Energy of state 1 -153.7712612787702 * S^2 of state 1 0.2001027457436651E-17 * Energy of state 2 -153.6325406401493 * S^2 of state 2 0.1414382318782233E-17 * Saved determinants 292 -------------------------------------------------------------------------------- * Number of unique beta determinants 126 * Number of unique alpha determinants 126 Using pt2-matching weight in selection # PT2 weight 0.7803518 1.281473 # Total weight 0.7803518 1.356717 .. >>>>> [ RES MEM : 1.228638 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.012127 s ] [ CPU TIME: 654.325630 s ] <<<<< .. * Number of generators 292 .. >>>>> [ RES MEM : 1.228638 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.012407 s ] [ CPU TIME: 654.346383 s ] <<<<< .. * Number of selectors 292 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7712612787702 * PT2 Energy denominator -153.6325406401493 .. >>>>> [ RES MEM : 1.228638 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.017242 s ] [ CPU TIME: 654.687874 s ] <<<<< .. * Number of generators 290 .. >>>>> [ RES MEM : 1.228638 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.017515 s ] [ CPU TIME: 654.707902 s ] <<<<< .. * Number of selectors 290 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 290 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1011347137391567E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 274 -154.2469401750 0.217E-02 1.3479987330 0.1864724434 1.0073 285 -154.2484696568 0.00 1.3514196550 0.1869082275 1.0093 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.229156 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.046919 s ] [ CPU TIME: 725.597573 s ] <<<<< .. * Number of generators 292 .. >>>>> [ RES MEM : 1.229156 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.047212 s ] [ CPU TIME: 725.619370 s ] <<<<< .. * Number of selectors 292 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 292 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1011357024312019E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 286 -154.0885976157 0.00 1.3118371590 0.1763944354 0.9890 ========== ================= =========== =============== =============== ================= n_d = 412 Using pt2-matching weight in selection # PT2 weight 0.7803518 1.281473 # Total weight 0.7803518 1.356717 .. >>>>> [ RES MEM : 1.229610 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.054587 s ] [ CPU TIME: 795.027325 s ] <<<<< .. * Number of generators 292 .. >>>>> [ RES MEM : 1.229610 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.054891 s ] [ CPU TIME: 795.049797 s ] <<<<< .. * Number of selectors 292 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 0.8858716 1.128832 # Total weight 0.8858716 1.195112 * Correlation ratio 0.2372159978091625 Summary at N_det = 292 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.77126128 -153.63254064 # Excit. (au) 0.00000000 0.13872064 # Excit. (eV) 0.00000000 3.77478232 # PT2 -0.47720838 0.00000000 -0.45605698 0.00000000 # rPT2 -0.40206005 0.00000000 -0.38767352 0.00000000 # # E+PT2 -154.24846966 0.00000000 -154.08859762 0.00000000 # E+rPT2 -154.17332133 0.00000000 -154.02021416 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.15987204 0.00000000 # Excit. (eV) 0.00000000 0.00000000 4.35034152 0.00000000 # ============ ============================= ============================= N_det = 292 N_states = 2 N_sop = 90 * State 1 < S^2 > = 2.001027457436651E-018 E = -153.771261278770 Variance = 1.35141965503426 PT norm = 0.432328841820729 PT2 = -0.477208378029508 rPT2 = -0.402060047259677 E+PT2 = -154.248469656800 +/- 0.000000000000000E+000 E+rPT2 = -154.173321326030 +/- 0.000000000000000E+000 * State 2 < S^2 > = 1.414382318782233E-018 E = -153.632540640149 Variance = 1.31183715900448 PT norm = 0.419993375448010 PT2 = -0.456056975570568 rPT2 = -0.387673523300595 E+PT2 = -154.088597615720 +/- 0.000000000000000E+000 E+rPT2 = -154.020214163450 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 0.138720638620896 3.77478231984875 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.159872041079836 4.35034152167891 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.153107162579971 4.16625972958882 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.157563073009 Vee = 149.562071916542 Vecp = 0.000000000000000E+000 T = 153.985658241081 State 2 --------- Vnn = 98.8385716366158 Ven = -555.199266444172 Vee = 148.813032356958 Vecp = 0.000000000000000E+000 T = 153.915121810449 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4143 -154.16630004 -0.4311 -154.18325170 -0.4512 -154.19102799 -0.4757 -154.20315581 -0.4968 -154.30058396 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.4279 -154.05206044 0.11423960 3.10861912 -0.4600 -154.08462085 0.09863084 2.68388303 -0.4636 -154.09722492 0.09380307 2.55251267 -0.4923 -154.11559709 0.08755873 2.38259524 0.0000 91.03457974 245.33516371 6675.91244973 =========== =================== =================== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.499493 GB ] [ VIRT MEM : 8.539860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.405054 s ] [ CPU TIME: 820.045365 s ] <<<<< .. * Energy of state 1 -153.8087797420533 * S^2 of state 1 -0.9483206189016645E-18 * Energy of state 2 -153.6751145554384 * S^2 of state 2 0.1889194886508027E-17 * Saved determinants 709 -------------------------------------------------------------------------------- * Number of unique beta determinants 273 * Number of unique alpha determinants 273 Using pt2-matching weight in selection # PT2 weight 0.8858716 1.128832 # Total weight 0.8858716 1.190066 .. >>>>> [ RES MEM : 1.499493 GB ] [ VIRT MEM : 8.539860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.469327 s ] [ CPU TIME: 824.117124 s ] <<<<< .. * Number of generators 709 .. >>>>> [ RES MEM : 1.499493 GB ] [ VIRT MEM : 8.539860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.469606 s ] [ CPU TIME: 824.138046 s ] <<<<< .. * Number of selectors 709 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8087797420533 * PT2 Energy denominator -153.6751145554384 .. >>>>> [ RES MEM : 1.499493 GB ] [ VIRT MEM : 8.539860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.474182 s ] [ CPU TIME: 824.465901 s ] <<<<< .. * Number of generators 707 .. >>>>> [ RES MEM : 1.499493 GB ] [ VIRT MEM : 8.539860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.474461 s ] [ CPU TIME: 824.486281 s ] <<<<< .. * Number of selectors 707 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 707 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1469592709094286E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 300 -154.2323931200 0.329E-02 1.2588599762 0.1567890469 1.0150 700 -154.2336616359 0.00 1.2637968074 0.1570478797 1.9111 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.332432 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.406407 s ] [ CPU TIME: 956.356031 s ] <<<<< .. * Number of generators 708 .. >>>>> [ RES MEM : 1.332432 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.406714 s ] [ CPU TIME: 956.378411 s ] <<<<< .. * Number of selectors 708 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 708 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1469597652554512E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 294 -154.0675573571 0.453E-02 1.1868688399 0.1439032681 1.0011 699 -154.0747847333 0.00 1.2081945070 0.1465034918 1.9032 ========== ================= =========== =============== =============== ================= n_d = 1002 Using pt2-matching weight in selection # PT2 weight 0.8858716 1.128832 # Total weight 0.8858716 1.190066 .. >>>>> [ RES MEM : 1.332684 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.328483 s ] [ CPU TIME: 1087.629718 s ] <<<<< .. * Number of generators 709 .. >>>>> [ RES MEM : 1.332684 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.328794 s ] [ CPU TIME: 1087.652383 s ] <<<<< .. * Number of selectors 709 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.119130 0.8935513 # Total weight 1.119130 0.9420223 * Correlation ratio 0.3068410651039444 Summary at N_det = 709 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.80877974 -153.67511456 # Excit. (au) 0.00000000 0.13366519 # Excit. (eV) 0.00000000 3.63721641 # PT2 -0.42488189 0.00000000 -0.39967018 0.00000000 # rPT2 -0.36721202 0.00000000 -0.34859918 0.00000000 # # E+PT2 -154.23366164 0.00000000 -154.07478473 0.00000000 # E+rPT2 -154.17599177 0.00000000 -154.02371374 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.15887690 0.00000000 # Excit. (eV) 0.00000000 0.00000000 4.32326241 0.00000000 # ============ ============================= ============================= N_det = 709 N_states = 2 N_sop = 190 * State 1 < S^2 > = -9.483206189016645E-019 E = -153.808779742053 Variance = 1.26379680742830 PT norm = 0.396292669191286 PT2 = -0.424881893834247 rPT2 = -0.367212024070279 E+PT2 = -154.233661635888 +/- 0.000000000000000E+000 E+rPT2 = -154.175991766124 +/- 0.000000000000000E+000 * State 2 < S^2 > = 1.889194886508027E-018 E = -153.675114555438 Variance = 1.20819450696487 PT norm = 0.382757745643241 PT2 = -0.399670177820090 rPT2 = -0.348599180605388 E+PT2 = -154.074784733258 +/- 0.000000000000000E+000 E+rPT2 = -154.023713736044 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 0.133665186614905 3.63721641011265 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.158876902629063 4.32326241458189 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.152278030079799 4.14369787625844 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.219915617021 Vee = 149.539666473839 Vecp = 0.000000000000000E+000 T = 154.032897764513 State 2 --------- Vnn = 98.8385716366158 Ven = -555.218419091964 Vee = 148.760561014427 Vecp = 0.000000000000000E+000 T = 153.944171885482 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4021 -154.20413160 -0.4143 -154.19696994 -0.4311 -154.19463818 -0.4512 -154.19496232 -0.4757 -154.20081668 -0.4968 -154.26515903 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.3877 -154.05493494 0.14919666 4.05984951 -0.4279 -154.05356838 0.14340156 3.90215684 -0.4600 -154.07070835 0.12392983 3.37230369 -0.4636 -154.07949689 0.11546542 3.14197547 -0.4923 -154.09302298 0.10779370 2.93321722 0.0000 80.85794297 235.12310200 6398.02798806 =========== =================== =================== =================== * Number of unique alpha determinants 544 * Number of unique beta determinants 544 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 1.333725 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.374390 s ] [ CPU TIME: 1090.799035 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 1.333954 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.375365 s ] [ CPU TIME: 1090.866188 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.333954 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.375943 s ] [ CPU TIME: 1090.905796 s ] <<<<< .. .. >>>>> [ RES MEM : 1.333954 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.376219 s ] [ CPU TIME: 1090.925102 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 1714 * Number of threads for diagonalization 72 * Memory(Gb) 0.4004750400781631E-02 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.8087842013 0.000003 0.296E-01 -153.6752129334 0.000077 0.236E-01 2 -153.8679190945 0.000010 0.320E-02 -153.7211317624 0.000025 0.586E-02 3 -153.8693166266 0.000002 0.143E-03 -153.7222416527 0.000004 0.347E-03 4 -153.8694423706 0.000001 0.419E-05 -153.7224438720 0.000001 0.212E-04 5 -153.8694482101 0.000000 0.140E-06 -153.7224671639 0.000002 0.197E-05 6 -153.8694484338 0.000000 0.706E-08 -153.7224693185 0.000000 0.148E-06 7 -153.8694484439 0.000000 0.326E-09 -153.7224694994 0.000000 0.824E-08 8 -153.8694484444 0.000000 0.162E-10 -153.7224695096 0.000000 0.431E-09 9 -153.8694484444 0.000000 0.731E-12 -153.7224695103 0.000000 0.290E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 1.335094 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.422279 s ] [ CPU TIME: 1094.112986 s ] <<<<< .. .. >>>>> [ RES MEM : 1.335094 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.422658 s ] [ CPU TIME: 1094.138554 s ] <<<<< .. * Energy of state 1 -153.8694484444105 * S^2 of state 1 0.9787519819464378E-12 * Energy of state 2 -153.7224695102634 * S^2 of state 2 0.1014688481325322E-09 * Saved determinants 1714 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.119130 0.8935513 # Total weight 1.119130 0.9317902 .. >>>>> [ RES MEM : 1.335114 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.517885 s ] [ CPU TIME: 1099.537000 s ] <<<<< .. * Number of generators 1714 .. >>>>> [ RES MEM : 1.335114 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.518169 s ] [ CPU TIME: 1099.557797 s ] <<<<< .. * Number of selectors 1714 * Number of comb teeth 66 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8694484444105 * PT2 Energy denominator -153.7224695102634 .. >>>>> [ RES MEM : 1.335114 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.527752 s ] [ CPU TIME: 1100.233496 s ] <<<<< .. * Number of generators 1710 .. >>>>> [ RES MEM : 1.335114 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.528030 s ] [ CPU TIME: 1100.253864 s ] <<<<< .. * Number of selectors 1710 * Number of comb teeth 46 * pt2_n_tasks_max 1 * Number of tasks 1710 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2574107684195042E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2170576929 0.848E-03 1.1146896720 0.1184548823 1.0742 33 -154.2168840096 0.798E-04 1.1145823380 0.1183784446 2.0747 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.226105 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.828066 s ] [ CPU TIME: 1259.411137 s ] <<<<< .. * Number of generators 1714 .. >>>>> [ RES MEM : 1.226105 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.828358 s ] [ CPU TIME: 1259.433096 s ] <<<<< .. * Number of selectors 1714 * Number of comb teeth 51 * pt2_n_tasks_max 1 * Number of tasks 1714 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2574142359197140E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0611997880 0.314E-03 1.0912630274 0.1156498169 1.1223 ========== ================= =========== =============== =============== ================= n_d = 2423 Using pt2-matching weight in selection # PT2 weight 1.119130 0.8935513 # Total weight 1.119130 0.9317902 .. >>>>> [ RES MEM : 1.226105 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.177891 s ] [ CPU TIME: 1352.133778 s ] <<<<< .. * Number of generators 1714 .. >>>>> [ RES MEM : 1.226105 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.178183 s ] [ CPU TIME: 1352.155316 s ] <<<<< .. * Number of selectors 1714 * Number of comb teeth 66 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.250718 0.7995405 # Total weight 1.250718 0.8337562 * Correlation ratio 0.4181275658683253 Summary at N_det = 1714 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.86944844 -153.72246951 # Excit. (au) 0.00000000 0.14697893 # Excit. (eV) 0.00000000 3.99950207 # PT2 -0.34741017 0.00005429 -0.33853632 0.00026143 # rPT2 -0.31063992 0.00004854 -0.30344885 0.00023433 # # E+PT2 -154.21685862 0.00005429 -154.06100583 0.00026143 # E+rPT2 -154.18008836 0.00004854 -154.02591836 0.00023433 # Excit. (au) 0.00000000 0.00007678 0.15585279 0.00026700 # Excit. (eV) 0.00000000 0.00208920 4.24097209 0.00726555 # ============ ============================= ============================= N_det = 1714 N_states = 2 N_sop = 408 * State 1 < S^2 > = 9.787519819464378E-013 E = -153.869448444410 Variance = 1.11453083090979 PT norm = 0.344048520595894 PT2 = -0.347410174232910 rPT2 = -0.310639918295604 E+PT2 = -154.216858618643 +/- 5.428934241147338E-005 E+rPT2 = -154.180088362706 +/- 4.854330167001946E-005 * State 2 < S^2 > = 1.014688481325322E-010 E = -153.722469510263 Variance = 1.09008316056560 PT norm = 0.340042568313673 PT2 = -0.338536318336706 rPT2 = -0.303448847274070 E+PT2 = -154.061005828600 +/- 2.614265865492484E-004 E+rPT2 = -154.025918357537 +/- 2.343311250176224E-004 ----- Variational Energy difference (au | eV) Delta E = 0.146978934147114 3.99950207499381 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.155852790043318 4.24097208752324 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.154170005168652 4.19518116083669 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.220753815047 Vee = 149.450228852228 Vecp = 0.000000000000000E+000 T = 154.062504881793 State 2 --------- Vnn = 98.8385716366158 Ven = -555.128739792152 Vee = 148.628742776284 Vecp = 0.000000000000000E+000 T = 153.938955868989 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3672 -154.20258295 -0.4021 -154.20305697 -0.4143 -154.20077790 -0.4311 -154.19940021 -0.4512 -154.19878710 -0.4757 -154.20092165 -0.4968 -154.23598120 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.3486 -154.04073530 0.16184766 4.40410075 -0.3877 -154.04658556 0.15647141 4.25780549 -0.4279 -154.04873528 0.15204262 4.13729210 -0.4600 -154.05983993 0.13956028 3.79763023 -0.4636 -154.06637132 0.13241578 3.60321834 -0.4923 -154.07642301 0.12449864 3.38778193 0.0000 63.66050758 217.89648878 5929.26778295 =========== =================== =================== =================== * Number of unique alpha determinants 1063 * Number of unique beta determinants 1063 .. >>>>> [ RES MEM : 1.226692 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.405317 s ] [ CPU TIME: 1368.208823 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 4143 * Number of threads for diagonalization 72 * Memory(Gb) 0.8759304881095886E-02 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.8694821999 0.000023 0.385E-01 -153.7225830905 0.000082 0.237E-01 2 -153.9533554231 0.000029 0.413E-02 -153.7725611694 0.000012 0.292E-02 3 -153.9555249490 0.000004 0.230E-03 -153.7735581236 0.000004 0.265E-03 4 -153.9557900268 0.000001 0.787E-05 -153.7737545774 0.000001 0.168E-04 5 -153.9558035252 0.000000 0.385E-06 -153.7737728018 0.000000 0.225E-05 6 -153.9558041791 0.000000 0.181E-07 -153.7737752263 0.000000 0.148E-06 7 -153.9558042094 0.000000 0.848E-09 -153.7737754312 0.000000 0.875E-08 8 -153.9558042108 0.000000 0.363E-10 -153.7737754437 0.000000 0.478E-09 9 -153.9558042109 -0.000000 0.154E-11 -153.7737754444 0.000000 0.282E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 1.228352 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.464347 s ] [ CPU TIME: 1372.447217 s ] <<<<< .. .. >>>>> [ RES MEM : 1.228352 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.464664 s ] [ CPU TIME: 1372.469808 s ] <<<<< .. * Energy of state 1 -153.9558042109015 * S^2 of state 1 -0.5065109845827348E-11 * Energy of state 2 -153.7737754444358 * S^2 of state 2 0.8039883755769094E-10 * Saved determinants 4143 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.250718 0.7995405 # Total weight 1.250718 0.8239060 .. >>>>> [ RES MEM : 1.228352 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.642863 s ] [ CPU TIME: 1381.508816 s ] <<<<< .. * Number of generators 4143 .. >>>>> [ RES MEM : 1.228352 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.643214 s ] [ CPU TIME: 1381.534773 s ] <<<<< .. * Number of selectors 4143 * Number of comb teeth 91 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.9558042109015 * PT2 Energy denominator -153.7737754444358 .. >>>>> [ RES MEM : 1.228352 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.652136 s ] [ CPU TIME: 1382.165959 s ] <<<<< .. * Number of generators 4136 .. >>>>> [ RES MEM : 1.228352 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.652639 s ] [ CPU TIME: 1382.201270 s ] <<<<< .. * Number of selectors 4136 * Number of comb teeth 75 * pt2_n_tasks_max 1 * Number of tasks 4136 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.5243421614170075E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2036561752 0.461E-03 0.8998451954 0.0735698114 2.2711 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.270470 GB ] [ VIRT MEM : 8.301563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.242855 s ] [ CPU TIME: 1561.395859 s ] <<<<< .. * Number of generators 4138 .. >>>>> [ RES MEM : 1.270470 GB ] [ VIRT MEM : 8.301563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.243154 s ] [ CPU TIME: 1561.418444 s ] <<<<< .. * Number of selectors 4138 * Number of comb teeth 69 * pt2_n_tasks_max 1 * Number of tasks 4138 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.5243413619697094E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0527729913 0.192E-03 0.9662654163 0.0875157047 2.2038 ========== ================= =========== =============== =============== ================= n_d = 5859 Using pt2-matching weight in selection # PT2 weight 1.250718 0.7995405 # Total weight 1.250718 0.8239060 .. >>>>> [ RES MEM : 1.271988 GB ] [ VIRT MEM : 8.301563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.794341 s ] [ CPU TIME: 1737.978812 s ] <<<<< .. * Number of generators 4143 .. >>>>> [ RES MEM : 1.271988 GB ] [ VIRT MEM : 8.301563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.794643 s ] [ CPU TIME: 1738.000452 s ] <<<<< .. * Number of selectors 4143 * Number of comb teeth 91 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 0.9371206 1.067099 # Total weight 0.9371206 1.099618 * Correlation ratio 0.5727888032010068 Summary at N_det = 4143 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.95580421 -153.77377544 # Excit. (au) 0.00000000 0.18202877 # Excit. (eV) 0.00000000 4.95325696 # PT2 -0.24788331 0.00023817 -0.27978252 0.00025711 # rPT2 -0.23089727 0.00022185 -0.25723103 0.00023638 # # E+PT2 -154.20368752 0.00023817 -154.05355796 0.00025711 # E+rPT2 -154.18670148 0.00022185 -154.03100647 0.00023638 # Excit. (au) 0.00000000 0.00033683 0.15012956 0.00035047 # Excit. (eV) 0.00000000 0.00916556 4.08523504 0.00953685 # ============ ============================= ============================= N_det = 4143 N_states = 2 N_sop = 920 * State 1 < S^2 > = -5.065109845827348E-012 E = -153.955804210902 Variance = 0.900289380039147 PT norm = 0.271229367354820 PT2 = -0.247883311930048 rPT2 = -0.230897268971793 E+PT2 = -154.203687522832 +/- 2.381732416545836E-004 E+rPT2 = -154.186701479873 +/- 2.218525749555960E-004 * State 2 < S^2 > = 8.039883755769094E-011 E = -153.773775444436 Variance = 0.970414291426074 PT norm = 0.296091499742799 PT2 = -0.279782517225973 rPT2 = -0.257231027698417 E+PT2 = -154.053557961662 +/- 2.571079162696160E-004 E+rPT2 = -154.031006472134 +/- 2.363840821333927E-004 ----- Variational Energy difference (au | eV) Delta E = 0.182028766465692 4.95325696442596 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.150129561169766 4.08523503657602 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.155695007739070 4.23667861065934 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.128310500053 Vee = 149.261988710623 Vecp = 0.000000000000000E+000 T = 154.071945941912 State 2 --------- Vnn = 98.8385716366158 Ven = -555.214152874648 Vee = 148.612173171397 Vecp = 0.000000000000000E+000 T = 153.989632622199 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3106 -154.20584996 -0.3672 -154.20481296 -0.4021 -154.20455776 -0.4143 -154.20348632 -0.4311 -154.20267844 -0.4512 -154.20211319 -0.4757 -154.20275245 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.3034 -154.05932501 0.14652495 3.98714866 -0.3486 -154.05110766 0.15370530 4.18253589 -0.3877 -154.05092526 0.15363251 4.18055505 -0.4279 -154.05103966 0.15244667 4.14828668 -0.4600 -154.05748338 0.14519506 3.95096024 -0.4636 -154.06195784 0.14015535 3.81382291 -0.4923 -154.06897927 0.13377318 3.64015512 =========== =================== =================== =================== * Number of unique alpha determinants 2187 * Number of unique beta determinants 2187 .. >>>>> [ RES MEM : 1.274807 GB ] [ VIRT MEM : 8.301563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.854868 s ] [ CPU TIME: 1742.172556 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 10003 * Number of threads for diagonalization 72 * Memory(Gb) 0.1985132694244385E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.9558108372 0.000004 0.258E-01 -153.7738135585 0.000024 0.243E-01 2 -154.0266030263 0.000003 0.195E-02 -153.8353228549 0.000005 0.265E-02 3 -154.0279182013 0.000001 0.161E-03 -153.8364978756 0.000002 0.221E-03 4 -154.0280870282 0.000000 0.601E-05 -153.8367056499 0.000001 0.153E-04 5 -154.0280961811 0.000000 0.441E-06 -153.8367229917 0.000000 0.185E-05 6 -154.0280968803 0.000000 0.180E-07 -153.8367253619 0.000000 0.904E-07 7 -154.0280969162 0.000000 0.792E-09 -153.8367255187 0.000000 0.530E-08 8 -154.0280969177 0.000000 0.331E-10 -153.8367255272 0.000000 0.293E-09 9 -154.0280969178 0.000000 0.151E-11 -153.8367255277 0.000000 0.191E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 1.287365 GB ] [ VIRT MEM : 8.310528 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.005970 s ] [ CPU TIME: 1752.902135 s ] <<<<< .. .. >>>>> [ RES MEM : 1.284386 GB ] [ VIRT MEM : 8.306046 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.006772 s ] [ CPU TIME: 1752.960308 s ] <<<<< .. * Energy of state 1 -154.0280969177535 * S^2 of state 1 0.3989931167587321E-12 * Energy of state 2 -153.8367255276862 * S^2 of state 2 0.2964891783322108E-10 * Saved determinants 10003 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.9371206 1.067099 # Total weight 0.9371206 1.093746 .. >>>>> [ RES MEM : 1.286266 GB ] [ VIRT MEM : 8.306046 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.377778 s ] [ CPU TIME: 1770.707563 s ] <<<<< .. * Number of generators 10001 .. >>>>> [ RES MEM : 1.286266 GB ] [ VIRT MEM : 8.306046 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.378094 s ] [ CPU TIME: 1770.730921 s ] <<<<< .. * Number of selectors 10001 * Number of comb teeth 100 * pt2_n_tasks_max 2 * PT2 Energy denominator -154.0280969177535 * PT2 Energy denominator -153.8367255276862 .. >>>>> [ RES MEM : 1.289310 GB ] [ VIRT MEM : 8.306046 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.388792 s ] [ CPU TIME: 1771.487770 s ] <<<<< .. * Number of generators 9995 .. >>>>> [ RES MEM : 1.289310 GB ] [ VIRT MEM : 8.306046 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.389101 s ] [ CPU TIME: 1771.510537 s ] <<<<< .. * Number of selectors 9995 * Number of comb teeth 92 * pt2_n_tasks_max 1 * Number of tasks 9995 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1168301986530423 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2010952402 0.623E-03 0.7020044074 0.0457237869 5.2661 32 -154.2005660681 0.134E-03 0.6992235954 0.0456302851 6.3220 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.383335 GB ] [ VIRT MEM : 8.378674 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33.018701 s ] [ CPU TIME: 2229.999868 s ] <<<<< .. * Number of generators 9988 .. >>>>> [ RES MEM : 1.383335 GB ] [ VIRT MEM : 8.378674 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33.019017 s ] [ CPU TIME: 2230.023580 s ] <<<<< .. * Number of selectors 9988 * Number of comb teeth 85 * pt2_n_tasks_max 1 * Number of tasks 9988 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1168296439945698 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0479714176 0.520E-03 0.8014943615 0.0602137552 5.3023 40 -154.0487265708 0.129E-03 0.8050544836 0.0603870422 6.3125 ========== ================= =========== =============== =============== ================= n_d = 14146 Using pt2-matching weight in selection # PT2 weight 0.9371206 1.067099 # Total weight 0.9371206 1.093746 .. >>>>> [ RES MEM : 1.387867 GB ] [ VIRT MEM : 8.382584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.604001 s ] [ CPU TIME: 2684.433768 s ] <<<<< .. * Number of generators 10001 .. >>>>> [ RES MEM : 1.387867 GB ] [ VIRT MEM : 8.382584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.604309 s ] [ CPU TIME: 2684.456916 s ] <<<<< .. * Number of selectors 10001 * Number of comb teeth 100 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 0.5757339 1.736914 # Total weight 0.5757339 1.780287 * Correlation ratio 0.6983449475727131 Summary at N_det = 10003 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.02809692 -153.83672553 # Excit. (au) 0.00000000 0.19137139 # Excit. (eV) 0.00000000 5.20748280 # PT2 -0.17247929 0.00012734 -0.21197061 0.00012569 # rPT2 -0.16495194 0.00012178 -0.19990089 0.00011853 # # E+PT2 -154.20057621 0.00012734 -154.04869614 0.00012569 # E+rPT2 -154.19304886 0.00012178 -154.03662641 0.00011853 # Excit. (au) 0.00000000 0.00018009 0.15188007 0.00017892 # Excit. (eV) 0.00000000 0.00490042 4.13286882 0.00486870 # ============ ============================= ============================= N_det = 10003 N_states = 2 N_sop = 2115 * State 1 < S^2 > = 3.989931167587321E-013 E = -154.028096917753 Variance = 0.699246417794703 PT norm = 0.213620126457351 PT2 = -0.172479288558572 rPT2 = -0.164951944367522 E+PT2 = -154.200576206312 +/- 1.273407730032261E-004 E+rPT2 = -154.193048862121 +/- 1.217833647140320E-004 * State 2 < S^2 > = 2.964891783322108E-011 E = -153.836725527686 Variance = 0.804964847774012 PT norm = 0.245720430063234 PT2 = -0.211970608836285 rPT2 = -0.199900887172968 E+PT2 = -154.048696136522 +/- 1.256867556275335E-004 E+rPT2 = -154.036626414859 +/- 1.185300834571890E-004 ----- Variational Energy difference (au | eV) Delta E = 0.191371390067275 5.20748280091908 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.151880069789562 4.13286882095332 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.156422447261832 4.25647325604579 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.156716789975 Vee = 149.176302518615 Vecp = 0.000000000000000E+000 T = 154.113745716991 State 2 --------- Vnn = 98.8385716366158 Ven = -555.333535504086 Vee = 148.587140883039 Vecp = 0.000000000000000E+000 T = 154.071097456745 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2309 -154.20892585 -0.3106 -154.20751389 -0.3672 -154.20658285 -0.4021 -154.20618643 -0.4143 -154.20547522 -0.4311 -154.20490551 -0.4512 -154.20445336 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.2572 -154.05622224 0.15270361 4.15527841 -0.3034 -154.05734751 0.15016638 4.08623704 -0.3486 -154.05412599 0.15245686 4.14856403 -0.3877 -154.05334727 0.15283916 4.15896693 -0.4279 -154.05293904 0.15253618 4.15072246 -0.4600 -154.05661473 0.14829078 4.03519924 -0.4636 -154.05956560 0.14488776 3.94259824 =========== =================== =================== =================== * Number of unique alpha determinants 4659 * Number of unique beta determinants 4659 .. >>>>> [ RES MEM : 1.389992 GB ] [ VIRT MEM : 8.382584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.721106 s ] [ CPU TIME: 2692.784667 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 24139 * Number of threads for diagonalization 72 * Memory(Gb) 0.4590120911598206E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.0274539430 0.000407 0.140E-01 -153.8366868917 0.000024 0.252E-01 2 -154.0718236266 0.000014 0.686E-03 -153.9104984455 0.000004 0.169E-02 3 -154.0726599876 0.000001 0.116E-03 -153.9122675425 0.000001 0.245E-03 4 -154.0727521546 0.000000 0.475E-05 -153.9124703564 0.000000 0.196E-04 5 -154.0727594927 0.000000 0.322E-06 -153.9124901393 0.000000 0.215E-05 6 -154.0727600473 0.000000 0.157E-07 -153.9124930996 0.000000 0.121E-06 7 -154.0727600813 0.000000 0.925E-09 -153.9124933358 0.000000 0.870E-08 8 -154.0727600833 0.000000 0.565E-10 -153.9124933526 0.000000 0.674E-09 9 -154.0727600834 0.000000 0.335E-11 -153.9124933538 0.000000 0.602E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 1.425209 GB ] [ VIRT MEM : 8.417004 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.145023 s ] [ CPU TIME: 2723.223142 s ] <<<<< .. .. >>>>> [ RES MEM : 1.414627 GB ] [ VIRT MEM : 8.400364 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.146856 s ] [ CPU TIME: 2723.355501 s ] <<<<< .. * Energy of state 1 -154.0727600834389 * S^2 of state 1 0.2567804804464072E-10 * Energy of state 2 -153.9124933538419 * S^2 of state 2 0.1138091496026589E-09 * Saved determinants 24139 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.5757339 1.736914 # Total weight 0.5757339 1.785396 .. >>>>> [ RES MEM : 1.410397 GB ] [ VIRT MEM : 8.391384 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.721656 s ] [ CPU TIME: 2748.591688 s ] <<<<< .. * Number of generators 24115 .. >>>>> [ RES MEM : 1.410397 GB ] [ VIRT MEM : 8.391384 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.722007 s ] [ CPU TIME: 2748.618114 s ] <<<<< .. * Number of selectors 24115 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -154.0727600834389 * PT2 Energy denominator -153.9124933538419 .. >>>>> [ RES MEM : 1.416714 GB ] [ VIRT MEM : 8.396488 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.740126 s ] [ CPU TIME: 2749.900585 s ] <<<<< .. * Number of generators 24056 .. >>>>> [ RES MEM : 1.416714 GB ] [ VIRT MEM : 8.396488 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.740457 s ] [ CPU TIME: 2749.924758 s ] <<<<< .. * Number of selectors 24056 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 24640 * Number of fragmented tasks 292 * Number of threads for PT2 72 * Memory (Gb) 0.2722440701723099 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2013086280 0.922E-03 0.5615686816 0.0315211448 3.6893 8 -154.2011842169 0.417E-03 0.5613860423 0.0314757582 4.8549 14 -154.2013738624 0.294E-03 0.5625309263 0.0315113928 6.1099 19 -154.2013978277 0.212E-03 0.5630204976 0.0315001679 7.2207 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.846321 GB ] [ VIRT MEM : 8.779537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49.102097 s ] [ CPU TIME: 3337.969424 s ] <<<<< .. * Number of generators 24082 .. >>>>> [ RES MEM : 1.846321 GB ] [ VIRT MEM : 8.779537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49.102438 s ] [ CPU TIME: 3337.994346 s ] <<<<< .. * Number of selectors 24082 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 24758 * Number of fragmented tasks 338 * Number of threads for PT2 72 * Memory (Gb) 0.2722453554719687 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0497705106 0.188E-02 0.5877934619 0.0346055961 3.7196 6 -154.0484578835 0.104E-02 0.5804887070 0.0343818788 4.9291 8 -154.0483343089 0.836E-03 0.5797409581 0.0343539709 5.9455 15 -154.0482327494 0.410E-03 0.5797585067 0.0343091526 7.3065 20 -154.0480727238 0.351E-03 0.5793762847 0.0342564936 8.5625 29 -154.0481203149 0.272E-03 0.5791346439 0.0342835161 9.6065 34 -154.0480893685 0.221E-03 0.5786333383 0.0342896148 10.9679 42 -154.0481356222 0.195E-03 0.5788359020 0.0343029685 12.0932 ========== ================= =========== =============== =============== ================= n_d = 34137 Using pt2-matching weight in selection # PT2 weight 0.5757339 1.736914 # Total weight 0.5757339 1.785396 .. >>>>> [ RES MEM : 1.819950 GB ] [ VIRT MEM : 8.749516 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.297427 s ] [ CPU TIME: 4198.962737 s ] <<<<< .. * Number of generators 24115 .. >>>>> [ RES MEM : 1.819950 GB ] [ VIRT MEM : 8.749516 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.297790 s ] [ CPU TIME: 4198.989249 s ] <<<<< .. * Number of selectors 24115 * Number of comb teeth 100 * pt2_n_tasks_max 3 Using pt2-matching weight in selection # PT2 weight 0.4968621 2.012631 # Total weight 0.4968621 2.068809 * Correlation ratio 0.7737088482626524 Summary at N_det = 24139 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.07276008 -153.91249335 # Excit. (au) 0.00000000 0.16026673 # Excit. (eV) 0.00000000 4.36108155 # PT2 -0.12868157 0.00019487 -0.13568196 0.00019165 # rPT2 -0.12475098 0.00018892 -0.13118078 0.00018529 # # E+PT2 -154.20144166 0.00019487 -154.04817532 0.00019165 # E+rPT2 -154.19751106 0.00018892 -154.04367413 0.00018529 # Excit. (au) 0.00000000 0.00027559 0.15326634 0.00027332 # Excit. (eV) 0.00000000 0.00749919 4.17059115 0.00743748 # ============ ============================= ============================= N_det = 24139 N_states = 2 N_sop = 4840 * State 1 < S^2 > = 2.567804804464072E-011 E = -154.072760083439 Variance = 0.563237698580519 PT norm = 0.177503516046719 PT2 = -0.128681572440734 rPT2 = -0.124750981126331 E+PT2 = -154.201441655880 +/- 1.948715028807957E-004 E+rPT2 = -154.197511064565 +/- 1.889191336167305E-004 * State 2 < S^2 > = 1.138091496026589E-010 E = -153.912493353842 Variance = 0.579001553100797 PT norm = 0.185237238243582 PT2 = -0.135681962746410 rPT2 = -0.131180778415948 E+PT2 = -154.048175316588 +/- 1.916508448225123E-004 E+rPT2 = -154.043674132258 +/- 1.852929195524664E-004 ----- Variational Energy difference (au | eV) Delta E = 0.160266729597026 4.36108154746994 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.153266339291350 4.17059115021822 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.153836932307428 4.18611778309947 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.187919430251 Vee = 149.125174937681 Vecp = 0.000000000000000E+000 T = 154.151412772516 State 2 --------- Vnn = 98.8385716366158 Ven = -555.389879249924 Vee = 148.527988869746 Vecp = 0.000000000000000E+000 T = 154.110825389720 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1650 -154.21135810 -0.2309 -154.20999706 -0.3106 -154.20871124 -0.3672 -154.20786139 -0.4021 -154.20744327 -0.4143 -154.20688440 -0.4311 -154.20643022 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1999 -154.05712762 0.15423048 4.19682678 -0.2572 -154.05682344 0.15317362 4.16806804 -0.3034 -154.05714653 0.15156471 4.12428731 -0.3486 -154.05565728 0.15220411 4.14168646 -0.3877 -154.05500666 0.15243661 4.14801313 -0.4279 -154.05454103 0.15234337 4.14547588 -0.4600 -154.05655333 0.14987690 4.07835964 =========== =================== =================== =================== * Number of unique alpha determinants 10498 * Number of unique beta determinants 10498 .. >>>>> [ RES MEM : 1.824905 GB ] [ VIRT MEM : 8.749516 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.530186 s ] [ CPU TIME: 4215.406702 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 58274 * Number of threads for diagonalization 72 * Memory(Gb) 0.1084204725921154 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.0727630697 0.000002 0.854E-02 -153.9124872234 0.000004 0.118E-01 2 -154.1019917340 0.000001 0.418E-03 -153.9507702768 0.000002 0.937E-03 3 -154.1027694162 0.000001 0.416E-04 -153.9521454362 0.000001 0.253E-03 4 -154.1028485941 0.000000 0.769E-05 -153.9524219096 0.000001 0.461E-04 5 -154.1028603159 0.000000 0.111E-05 -153.9525017164 0.000000 0.500E-05 6 -154.1028616916 0.000000 0.710E-07 -153.9525106189 0.000000 0.503E-06 7 -154.1028618264 0.000000 0.513E-08 -153.9525114995 0.000000 0.500E-07 8 -154.1028618384 0.000000 0.537E-09 -153.9525115943 0.000000 0.645E-08 9 -154.1028618396 0.000000 0.503E-10 -153.9525116048 0.000000 0.632E-09 10 -154.1028618397 0.000000 0.482E-11 -153.9525116061 0.000000 0.903E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 1.886078 GB ] [ VIRT MEM : 8.820782 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63.601088 s ] [ CPU TIME: 4362.017003 s ] <<<<< .. .. >>>>> [ RES MEM : 1.857456 GB ] [ VIRT MEM : 8.781223 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63.605278 s ] [ CPU TIME: 4362.310064 s ] <<<<< .. * Energy of state 1 -154.1028618396799 * S^2 of state 1 0.1270557699359513E-11 * Energy of state 2 -153.9525116061428 * S^2 of state 2 0.3745009795468225E-10 * Saved determinants 58274 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.4968621 2.012631 # Total weight 0.4968621 2.092173 .. >>>>> [ RES MEM : 1.834278 GB ] [ VIRT MEM : 8.754852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64.826818 s ] [ CPU TIME: 4407.652269 s ] <<<<< .. * Number of generators 58134 .. >>>>> [ RES MEM : 1.834278 GB ] [ VIRT MEM : 8.754852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64.827248 s ] [ CPU TIME: 4407.683275 s ] <<<<< .. * Number of selectors 58134 * Number of comb teeth 100 * pt2_n_tasks_max 6 * PT2 Energy denominator -154.1028618396799 * PT2 Energy denominator -153.9525116061428 .. >>>>> [ RES MEM : 1.846107 GB ] [ VIRT MEM : 8.765110 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64.863570 s ] [ CPU TIME: 4410.254854 s ] <<<<< .. * Number of generators 57941 .. >>>>> [ RES MEM : 1.846107 GB ] [ VIRT MEM : 8.765110 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64.864002 s ] [ CPU TIME: 4410.285791 s ] <<<<< .. * Number of selectors 57941 * Number of comb teeth 100 * pt2_n_tasks_max 6 * Number of tasks 62747 * Number of fragmented tasks 3558 * Number of threads for PT2 72 * Memory (Gb) 0.6474565903469920 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2029861768 0.126E-02 0.4662871592 0.0229742848 4.3318 4 -154.2034447718 0.102E-02 0.4682805938 0.0230771280 5.4678 6 -154.2027135811 0.858E-03 0.4652898395 0.0229084522 6.8037 9 -154.2022395768 0.538E-03 0.4628199361 0.0228134048 8.0403 13 -154.2020219879 0.438E-03 0.4611524431 0.0227893863 9.3328 15 -154.2020664005 0.360E-03 0.4616379094 0.0227924767 11.4709 27 -154.2025529626 0.265E-03 0.4642678572 0.0228794324 13.3186 29 -154.2025878719 0.244E-03 0.4640609031 0.0229032403 16.1478 46 -154.2025296796 0.200E-03 0.4633939490 0.0229077626 17.6438 55 -154.2023052354 0.181E-03 0.4622990954 0.0228612467 19.1794 65 -154.2022863003 0.155E-03 0.4622100770 0.0228576951 20.2201 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 2.365734 GB ] [ VIRT MEM : 9.154907 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85.799780 s ] [ CPU TIME: 5891.279330 s ] <<<<< .. * Number of generators 58036 .. >>>>> [ RES MEM : 2.365734 GB ] [ VIRT MEM : 9.154907 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85.800190 s ] [ CPU TIME: 5891.309863 s ] <<<<< .. * Number of selectors 58036 * Number of comb teeth 100 * pt2_n_tasks_max 6 * Number of tasks 63907 * Number of fragmented tasks 4379 * Number of threads for PT2 72 * Memory (Gb) 0.6474612866342068 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0511164653 0.176E-02 0.4627020589 0.0226485137 6.5898 6 -154.0504051217 0.953E-03 0.4566355051 0.0226119201 8.3025 11 -154.0504322954 0.574E-03 0.4553703254 0.0226771820 9.7186 14 -154.0506061565 0.685E-03 0.4566074630 0.0226933337 10.8049 18 -154.0506941031 0.616E-03 0.4564574037 0.0227291568 11.8109 22 -154.0505479026 0.530E-03 0.4552806112 0.0227168345 13.2039 25 -154.0506582284 0.488E-03 0.4552444905 0.0227613854 15.1629 30 -154.0507352126 0.378E-03 0.4559960646 0.0227598774 17.1249 35 -154.0508393810 0.319E-03 0.4564814110 0.0227832520 18.3503 40 -154.0509706824 0.279E-03 0.4571741334 0.0228092050 20.1029 48 -154.0510901864 0.246E-03 0.4573959045 0.0228490968 21.2620 53 -154.0509620518 0.205E-03 0.4569058299 0.0228159066 23.2160 71 -154.0509092197 0.164E-03 0.4564091577 0.0228154440 24.3229 77 -154.0508747638 0.157E-03 0.4561200854 0.0228125409 26.3175 ========== ================= =========== =============== =============== ================= n_d = 82411 Using pt2-matching weight in selection # PT2 weight 0.4968621 2.012631 # Total weight 0.4968621 2.092173 .. >>>>> [ RES MEM : 2.592262 GB ] [ VIRT MEM : 9.388508 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.372817 s ] [ CPU TIME: 7777.385542 s ] <<<<< .. * Number of generators 58134 .. >>>>> [ RES MEM : 2.592262 GB ] [ VIRT MEM : 9.388508 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.373227 s ] [ CPU TIME: 7777.415080 s ] <<<<< .. * Number of selectors 58134 * Number of comb teeth 100 * pt2_n_tasks_max 6 Using pt2-matching weight in selection # PT2 weight 0.6298732 1.587621 # Total weight 0.6298732 1.650366 * Correlation ratio 0.8244837177666346 Summary at N_det = 58274 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.10286184 -153.95251161 # Excit. (au) 0.00000000 0.15035023 # Excit. (eV) 0.00000000 4.09123984 # PT2 -0.09943039 0.00014313 -0.09836764 0.00014839 # rPT2 -0.09720879 0.00013994 -0.09617360 0.00014508 # # E+PT2 -154.20229223 0.00014313 -154.05087925 0.00014839 # E+rPT2 -154.20007063 0.00013994 -154.04868521 0.00014508 # Excit. (au) 0.00000000 0.00020242 0.15141298 0.00020617 # Excit. (eV) 0.00000000 0.00550816 4.12015878 0.00561025 # ============ ============================= ============================= N_det = 58274 N_states = 2 N_sop = 10236 * State 1 < S^2 > = 1.270557699359513E-012 E = -154.102861839680 Variance = 0.462375981396508 PT norm = 0.151175143351148 PT2 = -9.943039017131056E-002 rPT2 = -9.720878792316694E-002 E+PT2 = -154.202292229851 +/- 1.431332361527436E-004 E+rPT2 = -154.200070627603 +/- 1.399351684525852E-004 * State 2 < S^2 > = 3.745009795468225E-011 E = -153.952511606143 Variance = 0.456134496556696 PT norm = 0.151040809860241 PT2 = -9.836763919359569E-002 rPT2 = -9.617359949238935E-002 E+PT2 = -154.050879245336 +/- 1.483918691876563E-004 E+rPT2 = -154.048685205635 +/- 1.450820647133090E-004 ----- Variational Energy difference (au | eV) Delta E = 0.150350233537097 4.09123983989123 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.151412984514812 4.12015877827676 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.151385421967859 4.11940876287920 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.170522202586 Vee = 149.062395147946 Vecp = 0.000000000000000E+000 T = 154.166693578344 State 2 --------- Vnn = 98.8385716366158 Ven = -555.433512365360 Vee = 148.481738289287 Vecp = 0.000000000000000E+000 T = 154.160690833314 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1248 -154.20910448 -0.1650 -154.21031423 -0.2309 -154.20990656 -0.3106 -154.20902966 -0.3672 -154.20835668 -0.4021 -154.20799708 -0.4143 -154.20755077 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1312 -154.06245190 0.14665258 3.99062157 -0.1999 -154.05928155 0.15103268 4.10981006 -0.2572 -154.05847923 0.15142733 4.12054923 -0.3034 -154.05837129 0.15065837 4.09962460 -0.3486 -154.05724894 0.15110774 4.11185272 -0.3877 -154.05663459 0.15136249 4.11878462 -0.4279 -154.05614873 0.15140203 4.11986077 =========== =================== =================== =================== * Number of unique beta determinants 23099 * Number of unique alpha determinants 23099 .. >>>>> [ RES MEM : 2.617722 GB ] [ VIRT MEM : 9.403133 GB ] <<<<< .. .. >>>>> [ WALL TIME: 113.024482 s ] [ CPU TIME: 7823.819929 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 140671 * Number of threads for diagonalization 72 * Memory(Gb) 0.2549209594726562 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1028587724 0.000001 0.497E-02 -153.9519624604 0.000180 0.542E-02 2 -154.1204998346 0.000001 0.339E-03 -153.9698172089 0.000013 0.106E-02 3 -154.1210991162 0.000001 0.593E-04 -153.9706860511 0.000003 0.249E-03 4 -154.1211858078 0.000000 0.144E-04 -153.9710144177 0.000001 0.716E-04 5 -154.1212059283 0.000000 0.952E-06 -153.9711402992 0.000001 0.106E-04 6 -154.1212079983 0.000000 0.932E-07 -153.9711585088 0.000000 0.119E-05 7 -154.1212082169 0.000000 0.108E-07 -153.9711609346 0.000000 0.170E-06 8 -154.1212082436 0.000000 0.153E-08 -153.9711612647 0.000000 0.235E-07 9 -154.1212082472 0.000000 0.218E-09 -153.9711613135 0.000000 0.301E-08 10 -154.1212082477 0.000000 0.270E-10 -153.9711613209 0.000000 0.487E-09 11 -154.1212082478 0.000000 0.303E-11 -153.9711613220 0.000000 0.667E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 2.786163 GB ] [ VIRT MEM : 9.590218 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.358986 s ] [ CPU TIME: 8268.751466 s ] <<<<< .. .. >>>>> [ RES MEM : 2.710838 GB ] [ VIRT MEM : 9.495483 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.369079 s ] [ CPU TIME: 8269.478292 s ] <<<<< .. * Energy of state 1 -154.1212082478094 * S^2 of state 1 0.5721441897904336E-11 * Energy of state 2 -153.9711613219662 * S^2 of state 2 0.1212249572641180E-10 * Saved determinants 140671 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.6298732 1.587621 # Total weight 0.6298732 1.675178 .. >>>>> [ RES MEM : 2.377174 GB ] [ VIRT MEM : 9.156929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 124.202069 s ] [ CPU TIME: 8332.264052 s ] <<<<< .. * Number of generators 140007 .. >>>>> [ RES MEM : 2.377174 GB ] [ VIRT MEM : 9.156929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 124.202713 s ] [ CPU TIME: 8332.309971 s ] <<<<< .. * Number of selectors 140007 * Number of comb teeth 100 * pt2_n_tasks_max 15 * PT2 Energy denominator -154.1212082478094 * PT2 Energy denominator -153.9711613219662 .. >>>>> [ RES MEM : 2.412251 GB ] [ VIRT MEM : 9.189178 GB ] <<<<< .. .. >>>>> [ WALL TIME: 124.307461 s ] [ CPU TIME: 8339.727001 s ] <<<<< .. * Number of generators 138819 .. >>>>> [ RES MEM : 2.412251 GB ] [ VIRT MEM : 9.189178 GB ] <<<<< .. .. >>>>> [ WALL TIME: 124.308173 s ] [ CPU TIME: 8339.778012 s ] <<<<< .. * Number of selectors 138819 * Number of comb teeth 100 * pt2_n_tasks_max 14 * Number of tasks 150858 * Number of fragmented tasks 4210 * Number of threads for PT2 72 * Memory (Gb) 1.553149804957211 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2054856700 0.434E-03 0.4140324934 0.0182583890 9.7155 6 -154.2042871390 0.646E-03 0.4079608461 0.0180162773 12.0905 7 -154.2039974066 0.643E-03 0.4061764910 0.0179725767 13.2967 10 -154.2033431051 0.544E-03 0.4023631460 0.0178677847 15.4255 14 -154.2032323306 0.471E-03 0.4012250487 0.0178594734 16.8346 17 -154.2034781446 0.396E-03 0.4027279071 0.0179018289 18.0165 23 -154.2035047089 0.320E-03 0.4031771917 0.0178963301 19.4680 24 -154.2035266807 0.314E-03 0.4033631255 0.0178968988 20.6125 27 -154.2033251229 0.266E-03 0.4022132606 0.0178622232 21.8155 30 -154.2035115100 0.253E-03 0.4033057597 0.0178952913 23.6164 32 -154.2035377582 0.238E-03 0.4033523538 0.0179050089 25.0515 34 -154.2036418085 0.237E-03 0.4037420011 0.0179313644 27.0755 42 -154.2037962963 0.222E-03 0.4042687532 0.0179707189 28.1115 45 -154.2038172283 0.195E-03 0.4042847118 0.0179781750 29.1193 54 -154.2038095002 0.172E-03 0.4043194550 0.0179742994 30.1462 58 -154.2038856124 0.165E-03 0.4047614992 0.0179870457 31.2145 63 -154.2039522000 0.157E-03 0.4050075816 0.0180035883 33.3634 68 -154.2039441744 0.148E-03 0.4050084126 0.0180006427 34.6967 82 -154.2039376639 0.140E-03 0.4050290928 0.0179976116 36.3964 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 3.037533 GB ] [ VIRT MEM : 9.558369 GB ] <<<<< .. .. >>>>> [ WALL TIME: 161.309158 s ] [ CPU TIME: 10951.800671 s ] <<<<< .. * Number of generators 139664 .. >>>>> [ RES MEM : 3.037533 GB ] [ VIRT MEM : 9.558369 GB ] <<<<< .. .. >>>>> [ WALL TIME: 161.309792 s ] [ CPU TIME: 10951.845441 s ] <<<<< .. * Number of selectors 139664 * Number of comb teeth 100 * pt2_n_tasks_max 14 * Number of tasks 154457 * Number of fragmented tasks 5268 * Number of threads for PT2 72 * Memory (Gb) 1.553191577196121 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0531332542 0.114E-02 0.4030260546 0.0177927876 10.5875 5 -154.0527121439 0.693E-03 0.3991813599 0.0177771180 13.6045 8 -154.0532665151 0.613E-03 0.4021773189 0.0178925849 16.2935 13 -154.0530782648 0.437E-03 0.4011867225 0.0178535856 18.8235 15 -154.0530974383 0.379E-03 0.4013429639 0.0178510921 20.6056 19 -154.0533010067 0.393E-03 0.4022133457 0.0178938113 21.6255 20 -154.0532551093 0.376E-03 0.4019352826 0.0178878207 25.7526 29 -154.0531428174 0.397E-03 0.4006249346 0.0178935301 27.4867 32 -154.0530778660 0.355E-03 0.4005460710 0.0178719079 28.8597 34 -154.0529247598 0.351E-03 0.3997787245 0.0178406803 30.6005 39 -154.0530314663 0.295E-03 0.4005127269 0.0178541385 32.0671 41 -154.0529628743 0.285E-03 0.4001037505 0.0178429735 33.5795 47 -154.0529777080 0.252E-03 0.4000946075 0.0178512064 36.2505 55 -154.0531180409 0.238E-03 0.4009091164 0.0178765132 37.5178 60 -154.0530672812 0.219E-03 0.4006376679 0.0178661291 38.5855 65 -154.0530341276 0.209E-03 0.4004347527 0.0178618331 40.0375 71 -154.0530466909 0.194E-03 0.4006309612 0.0178595968 41.3408 74 -154.0531023897 0.192E-03 0.4009270539 0.0178704198 42.4226 82 -154.0529982620 0.181E-03 0.4005145779 0.0178436968 44.2016 91 -154.0529210581 0.168E-03 0.4000630960 0.0178306320 46.3355 103 -154.0529503106 0.154E-03 0.4002513713 0.0178349667 49.0225 113 -154.0529465690 0.145E-03 0.4002292556 0.0178342724 50.0676 118 -154.0529685646 0.142E-03 0.4003485244 0.0178386829 52.1664 126 -154.0529871166 0.138E-03 0.4004328134 0.0178429206 54.0316 ========== ================= =========== =============== =============== ================= n_d = 198938 Using pt2-matching weight in selection # PT2 weight 0.6298732 1.587621 # Total weight 0.6298732 1.675178 .. >>>>> [ RES MEM : 3.028271 GB ] [ VIRT MEM : 9.484238 GB ] <<<<< .. .. >>>>> [ WALL TIME: 216.004644 s ] [ CPU TIME: 14830.004981 s ] <<<<< .. * Number of generators 140007 .. >>>>> [ RES MEM : 3.028271 GB ] [ VIRT MEM : 9.484238 GB ] <<<<< .. .. >>>>> [ WALL TIME: 216.005274 s ] [ CPU TIME: 14830.051371 s ] <<<<< .. * Number of selectors 140007 * Number of comb teeth 100 * pt2_n_tasks_max 15 Using pt2-matching weight in selection # PT2 weight 0.9449792 1.058224 # Total weight 0.9449792 1.116585 * Correlation ratio 0.8538720159844069 Summary at N_det = 140671 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.12120825 -153.97116132 # Excit. (au) 0.00000000 0.15004693 # Excit. (eV) 0.00000000 4.08298641 # PT2 -0.08274979 0.00014006 -0.08181157 0.00013685 # rPT2 -0.08128646 0.00013758 -0.08037759 0.00013445 # # E+PT2 -154.20395804 0.00014006 -154.05297289 0.00013685 # E+rPT2 -154.20249470 0.00013758 -154.05153891 0.00013445 # Excit. (au) 0.00000000 0.00019808 0.15098515 0.00019582 # Excit. (eV) 0.00000000 0.00538994 4.10851694 0.00532856 # ============ ============================= ============================= N_det = 140671 N_states = 2 N_sop = 20051 * State 1 < S^2 > = 5.721441897904336E-012 E = -154.121208247809 Variance = 0.405116480669606 PT norm = 0.134172429171252 PT2 = -8.274979417826345E-002 rPT2 = -8.128645583070800E-002 E+PT2 = -154.203958041988 +/- 1.400612477016919E-004 E+rPT2 = -154.202494703640 +/- 1.375844198521045E-004 * State 2 < S^2 > = 1.212249572641180E-011 E = -153.971161321966 Variance = 0.400355463401616 PT norm = 0.133568241095519 PT2 = -8.181156515934536E-002 rPT2 = -8.037759075849897E-002 E+PT2 = -154.052972887126 +/- 1.368527306211865E-004 E+rPT2 = -154.051538912725 +/- 1.344540072620320E-004 ----- Variational Energy difference (au | eV) Delta E = 0.150046925843128 4.08298641392629 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.150985154862046 4.10851693590045 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.150955790915333 4.10771790189948 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.163471262204 Vee = 149.020492538951 Vecp = 0.000000000000000E+000 T = 154.183198838828 State 2 --------- Vnn = 98.8385716366158 Ven = -555.458653796667 Vee = 148.452180638185 Vecp = 0.000000000000000E+000 T = 154.196740199900 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0972 -154.21487006 -0.1248 -154.21137326 -0.1650 -154.21115204 -0.2309 -154.21050932 -0.3106 -154.20965393 -0.3672 -154.20902221 -0.4021 -154.20867330 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0962 -154.06605993 0.14881013 4.04933153 -0.1312 -154.06364756 0.14772570 4.01982267 -0.1999 -154.06065567 0.15049637 4.09521651 -0.2572 -154.05970416 0.15080516 4.10361893 -0.3034 -154.05942892 0.15022501 4.08783231 -0.3486 -154.05846149 0.15056072 4.09696736 -0.3877 -154.05788089 0.15079242 4.10327223 =========== =================== =================== =================== * Number of unique beta determinants 48625 * Number of unique alpha determinants 48625 .. >>>>> [ RES MEM : 3.093792 GB ] [ VIRT MEM : 9.543930 GB ] <<<<< .. .. >>>>> [ WALL TIME: 217.972270 s ] [ CPU TIME: 14969.496007 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 339368 * Number of threads for diagonalization 72 * Memory(Gb) 0.5938413515686989 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1211879608 0.000014 0.303E-02 -153.9711117573 0.000037 0.291E-02 2 -154.1320714005 0.000001 0.254E-03 -153.9813675085 0.000003 0.476E-03 3 -154.1324394762 0.000000 0.589E-04 -153.9817251470 0.000001 0.745E-04 4 -154.1325066025 0.000000 0.575E-05 -153.9818314199 0.000000 0.161E-04 5 -154.1325182766 0.000000 0.509E-06 -153.9818660440 0.000002 0.444E-05 6 -154.1325195439 0.000000 0.607E-07 -153.9818747173 0.000001 0.752E-06 7 -154.1325196933 0.000000 0.918E-08 -153.9818762959 0.000000 0.125E-06 8 -154.1325197160 0.000000 0.180E-08 -153.9818765706 0.000000 0.255E-07 9 -154.1325197204 0.000000 0.387E-09 -153.9818766267 0.000000 0.529E-08 10 -154.1325197213 0.000000 0.580E-10 -153.9818766386 0.000000 0.101E-08 11 -154.1325197215 0.000000 0.740E-11 -153.9818766407 0.000000 0.164E-09 12 -154.1325197215 -0.000000 0.903E-12 -153.9818766411 0.000000 0.240E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 3.471508 GB ] [ VIRT MEM : 9.952705 GB ] <<<<< .. .. >>>>> [ WALL TIME: 237.779035 s ] [ CPU TIME: 16308.692718 s ] <<<<< .. .. >>>>> [ RES MEM : 3.122578 GB ] [ VIRT MEM : 9.572811 GB ] <<<<< .. .. >>>>> [ WALL TIME: 237.832826 s ] [ CPU TIME: 16312.556546 s ] <<<<< .. * Energy of state 1 -154.1325197214993 * S^2 of state 1 -0.3851115873967220E-11 * Energy of state 2 -153.9818766410502 * S^2 of state 2 0.9468077686660558E-11 * Saved determinants 339368 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.9449792 1.058224 # Total weight 0.9449792 1.126022 .. >>>>> [ RES MEM : 3.060539 GB ] [ VIRT MEM : 9.507355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 243.157529 s ] [ CPU TIME: 16407.782809 s ] <<<<< .. * Number of generators 337502 .. >>>>> [ RES MEM : 3.060539 GB ] [ VIRT MEM : 9.507355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 243.158604 s ] [ CPU TIME: 16407.860730 s ] <<<<< .. * Number of selectors 337502 * Number of comb teeth 100 * pt2_n_tasks_max 34 * PT2 Energy denominator -154.1325197214993 * PT2 Energy denominator -153.9818766410502 .. >>>>> [ RES MEM : 3.175842 GB ] [ VIRT MEM : 9.623711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 243.405074 s ] [ CPU TIME: 16425.561547 s ] <<<<< .. * Number of generators 333567 .. >>>>> [ RES MEM : 3.175842 GB ] [ VIRT MEM : 9.623711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 243.406111 s ] [ CPU TIME: 16425.636772 s ] <<<<< .. * Number of selectors 333567 * Number of comb teeth 100 * pt2_n_tasks_max 34 * Number of tasks 361976 * Number of fragmented tasks 4659 * Number of threads for PT2 72 * Memory (Gb) 3.737205051220954 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2039475595 0.686E-03 0.3662082294 0.0147959840 21.4334 6 -154.2041089088 0.303E-03 0.3654329169 0.0148794764 24.7769 9 -154.2040815034 0.294E-03 0.3641742943 0.0149198833 30.3037 13 -154.2040709418 0.298E-03 0.3633404551 0.0149406432 32.6894 15 -154.2041628397 0.262E-03 0.3638823747 0.0149532281 34.0254 19 -154.2040971272 0.285E-03 0.3632864726 0.0149433536 35.4524 20 -154.2040818947 0.271E-03 0.3634945359 0.0149319851 37.6744 22 -154.2039728087 0.254E-03 0.3631642282 0.0149017001 39.8074 27 -154.2039725561 0.196E-03 0.3628625728 0.0149133239 44.7119 33 -154.2038752106 0.168E-03 0.3623054179 0.0148954363 48.6786 34 -154.2038840411 0.164E-03 0.3622547861 0.0148997008 50.2987 41 -154.2039801115 0.154E-03 0.3629622689 0.0149108591 52.9444 46 -154.2040482406 0.153E-03 0.3634234301 0.0149213523 54.1954 48 -154.2040456787 0.146E-03 0.3634305687 0.0149206065 56.7095 49 -154.2040666668 0.145E-03 0.3635147407 0.0149256985 57.7784 58 -154.2041386139 0.132E-03 0.3639510081 0.0149386784 59.1734 59 -154.2041257842 0.130E-03 0.3638879519 0.0149359547 60.3254 67 -154.2042367176 0.121E-03 0.3645322451 0.0149554491 63.4183 78 -154.2042662862 0.108E-03 0.3646665931 0.0149618448 64.5594 80 -154.2043314595 0.115E-03 0.3650702870 0.0149723919 68.6531 82 -154.2043549066 0.116E-03 0.3651964181 0.0149766269 70.1338 92 -154.2044378147 0.123E-03 0.3656307298 0.0149932149 71.7374 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 4.105690 GB ] [ VIRT MEM : 10.580574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 316.507412 s ] [ CPU TIME: 21580.712979 s ] <<<<< .. * Number of generators 335953 .. >>>>> [ RES MEM : 4.105690 GB ] [ VIRT MEM : 10.580574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 316.508490 s ] [ CPU TIME: 21580.789719 s ] <<<<< .. * Number of selectors 335953 * Number of comb teeth 100 * pt2_n_tasks_max 34 * Number of tasks 370597 * Number of fragmented tasks 5819 * Number of threads for PT2 72 * Memory (Gb) 3.737323002181947 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0527605650 0.845E-03 0.3599509951 0.0148175074 20.0041 4 -154.0535207126 0.944E-03 0.3628423286 0.0150031361 22.5690 5 -154.0537217692 0.766E-03 0.3644886557 0.0150228344 24.1357 6 -154.0541067819 0.738E-03 0.3668072610 0.0150937895 28.9857 8 -154.0537563423 0.677E-03 0.3643031595 0.0150552270 31.4767 9 -154.0535282492 0.691E-03 0.3631240440 0.0150080079 33.6993 10 -154.0532490757 0.667E-03 0.3615841853 0.0149544478 36.0537 15 -154.0534003297 0.459E-03 0.3614971271 0.0150160314 41.3337 19 -154.0535148440 0.408E-03 0.3622722679 0.0150340167 43.6177 22 -154.0535808299 0.357E-03 0.3629331835 0.0150401997 45.1695 24 -154.0536800461 0.370E-03 0.3635685759 0.0150546485 47.3977 27 -154.0535410108 0.349E-03 0.3629839800 0.0150225570 50.6867 29 -154.0534862790 0.360E-03 0.3627159887 0.0150101554 52.2687 30 -154.0535081031 0.342E-03 0.3628060776 0.0150150349 53.8937 32 -154.0536162733 0.323E-03 0.3634271862 0.0150341234 56.7618 36 -154.0538176938 0.326E-03 0.3643407352 0.0150792100 58.6767 38 -154.0538702276 0.299E-03 0.3644346211 0.0150963844 59.9018 42 -154.0537134030 0.284E-03 0.3634230282 0.0150728388 63.3967 47 -154.0537232742 0.261E-03 0.3634420537 0.0150775498 67.8269 53 -154.0537295399 0.229E-03 0.3636615912 0.0150731870 70.1908 56 -154.0536804889 0.228E-03 0.3633932095 0.0150632416 72.5716 60 -154.0537097057 0.225E-03 0.3635721387 0.0150683097 76.1891 76 -154.0538157757 0.200E-03 0.3643638332 0.0150809104 79.1807 82 -154.0537969902 0.188E-03 0.3643330768 0.0150750295 80.7365 85 -154.0538289110 0.184E-03 0.3645170621 0.0150812411 83.1447 89 -154.0537993663 0.184E-03 0.3643128163 0.0150767656 84.1827 91 -154.0537480327 0.180E-03 0.3639595450 0.0150693507 85.5317 97 -154.0537788921 0.170E-03 0.3641280924 0.0150749717 87.7377 105 -154.0538189415 0.157E-03 0.3643815956 0.0150809706 88.7407 110 -154.0537625350 0.153E-03 0.3640364486 0.0150708745 89.8487 114 -154.0536886835 0.154E-03 0.3637225253 0.0150530354 90.9217 116 -154.0536817708 0.152E-03 0.3637275050 0.0150502056 92.0170 120 -154.0537164365 0.148E-03 0.3639277216 0.0150565695 93.3216 124 -154.0536883813 0.145E-03 0.3637780159 0.0150515121 96.2847 131 -154.0536731628 0.141E-03 0.3637258905 0.0150477717 97.4797 132 -154.0536804541 0.140E-03 0.3637685798 0.0150490366 98.5167 139 -154.0536479191 0.136E-03 0.3635108093 0.0150457044 99.6537 144 -154.0536703567 0.133E-03 0.3635924491 0.0150523229 104.2309 155 -154.0536783343 0.134E-03 0.3636053723 0.0150550956 105.9096 158 -154.0537150184 0.133E-03 0.3637789739 0.0150628316 107.8311 160 -154.0536927899 0.133E-03 0.3636582138 0.0150586657 108.9526 ========== ================= =========== =============== =============== ================= n_d = 479938 Using pt2-matching weight in selection # PT2 weight 0.9449792 1.058224 # Total weight 0.9449792 1.126022 .. >>>>> [ RES MEM : 3.574493 GB ] [ VIRT MEM : 9.906879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 427.140240 s ] [ CPU TIME: 29423.323538 s ] <<<<< .. * Number of generators 337502 .. >>>>> [ RES MEM : 3.574493 GB ] [ VIRT MEM : 9.906879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 427.141304 s ] [ CPU TIME: 29423.400744 s ] <<<<< .. * Number of selectors 337502 * Number of comb teeth 100 * pt2_n_tasks_max 34 Using pt2-matching weight in selection # PT2 weight 1.046158 0.9558787 # Total weight 1.046158 1.017119 * Correlation ratio 0.8729105240395291 Summary at N_det = 339368 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.13251972 -153.98187664 # Excit. (au) 0.00000000 0.15064308 # Excit. (eV) 0.00000000 4.09920861 # PT2 -0.07186187 0.00011860 -0.07182336 0.00012664 # rPT2 -0.07080089 0.00011685 -0.07075756 0.00012476 # # E+PT2 -154.20438160 0.00011860 -154.05370000 0.00012664 # E+rPT2 -154.20332061 0.00011685 -154.05263421 0.00012476 # Excit. (au) 0.00000000 0.00016773 0.15068159 0.00017350 # Excit. (eV) 0.00000000 0.00456417 4.10025657 0.00472125 # ============ ============================= ============================= N_det = 339368 N_states = 2 N_sop = 37068 * State 1 < S^2 > = -3.851115873967220E-012 E = -154.132519721499 Variance = 0.365214682253843 PT norm = 0.122415154280655 PT2 = -7.186187428270203E-002 rPT2 = -7.080088967468179E-002 E+PT2 = -154.204381595782 +/- 1.186029615354557E-004 E+rPT2 = -154.203320611174 +/- 1.168518811759357E-004 * State 2 < S^2 > = 9.468077686660558E-012 E = -153.981876641050 Variance = 0.363611262332602 PT norm = 0.122730091872782 PT2 = -7.182336258537808E-002 rPT2 = -7.075756435774691E-002 E+PT2 = -154.053700003636 +/- 1.266353997118640E-004 E+rPT2 = -154.052634205408 +/- 1.247562370033814E-004 ----- Variational Energy difference (au | eV) Delta E = 0.150643080449072 4.09920861336817 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.150681592146396 4.10025657043938 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.150686405766010 4.10038755575197 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.151051654334 Vee = 148.983227090571 Vecp = 0.000000000000000E+000 T = 154.196733205648 State 2 --------- Vnn = 98.8385716366158 Ven = -555.475651920805 Vee = 148.434667183562 Vecp = 0.000000000000000E+000 T = 154.220536459577 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0813 -154.20889732 -0.0972 -154.21238666 -0.1248 -154.21121330 -0.1650 -154.21111070 -0.2309 -154.21060938 -0.3106 -154.20987924 -0.3672 -154.20932130 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0804 -154.06069034 0.14820698 4.03291898 -0.0962 -154.06396707 0.14841959 4.03870440 -0.1312 -154.06338852 0.14782478 4.02251885 -0.1999 -154.06108270 0.15002800 4.08247130 -0.2572 -154.06020407 0.15040531 4.09273847 -0.3034 -154.05990815 0.14997109 4.08092283 -0.3486 -154.05907170 0.15024960 4.08850145 =========== =================== =================== =================== * Number of unique beta determinants 101091 * Number of unique alpha determinants 101091 .. >>>>> [ RES MEM : 3.534126 GB ] [ VIRT MEM : 9.820004 GB ] <<<<< .. .. >>>>> [ WALL TIME: 433.319595 s ] [ CPU TIME: 29859.561379 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 818523 * Number of threads for diagonalization 72 * Memory(Gb) 1.384291023015976 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1324178329 0.000046 0.219E-02 -153.9817420869 0.000082 0.191E-02 2 -154.1404488968 0.000002 0.258E-03 -153.9887289983 0.000005 0.263E-03 3 -154.1407010988 0.000001 0.382E-04 -153.9889354685 0.000002 0.359E-04 4 -154.1407547649 0.000000 0.344E-05 -153.9889867619 0.000001 0.599E-05 5 -154.1407628000 0.000000 0.479E-06 -153.9889975294 0.000000 0.206E-05 6 -154.1407639135 0.000000 0.687E-07 -153.9890008437 0.000000 0.386E-06 7 -154.1407640884 0.000000 0.110E-07 -153.9890017530 0.000000 0.792E-07 8 -154.1407641164 0.000000 0.223E-08 -153.9890019477 0.000000 0.177E-07 9 -154.1407641216 0.000000 0.566E-09 -153.9890019890 0.000000 0.407E-08 10 -154.1407641228 0.000000 0.106E-09 -153.9890019986 0.000000 0.890E-09 11 -154.1407641231 0.000000 0.190E-10 -153.9890020005 0.000000 0.161E-09 12 -154.1407641232 -0.000000 0.276E-11 -153.9890020009 0.000000 0.314E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 4.442753 GB ] [ VIRT MEM : 10.802948 GB ] <<<<< .. .. >>>>> [ WALL TIME: 499.994437 s ] [ CPU TIME: 34324.669292 s ] <<<<< .. .. >>>>> [ RES MEM : 3.601189 GB ] [ VIRT MEM : 9.887409 GB ] <<<<< .. .. >>>>> [ WALL TIME: 500.091244 s ] [ CPU TIME: 34330.409780 s ] <<<<< .. * Energy of state 1 -154.1407641231649 * S^2 of state 1 -0.6213062737430172E-12 * Energy of state 2 -153.9890020008827 * S^2 of state 2 0.2231398337154558E-10 * Saved determinants 818523 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.046158 0.9558787 # Total weight 1.046158 1.020634 .. >>>>> [ RES MEM : 3.441013 GB ] [ VIRT MEM : 9.723846 GB ] <<<<< .. .. >>>>> [ WALL TIME: 512.985309 s ] [ CPU TIME: 34519.047375 s ] <<<<< .. * Number of generators 812234 .. >>>>> [ RES MEM : 3.441013 GB ] [ VIRT MEM : 9.723846 GB ] <<<<< .. .. >>>>> [ WALL TIME: 512.987526 s ] [ CPU TIME: 34519.206984 s ] <<<<< .. * Number of selectors 812234 * Number of comb teeth 100 * pt2_n_tasks_max 82 * PT2 Energy denominator -154.1407641231649 * PT2 Energy denominator -153.9890020008827 .. >>>>> [ RES MEM : 3.712746 GB ] [ VIRT MEM : 9.998657 GB ] <<<<< .. .. >>>>> [ WALL TIME: 513.644681 s ] [ CPU TIME: 34563.141748 s ] <<<<< .. * Number of generators 802030 .. >>>>> [ RES MEM : 3.712746 GB ] [ VIRT MEM : 9.998657 GB ] <<<<< .. .. >>>>> [ WALL TIME: 513.646875 s ] [ CPU TIME: 34563.301300 s ] <<<<< .. * Number of selectors 802030 * Number of comb teeth 100 * pt2_n_tasks_max 81 * Number of tasks 865670 * Number of fragmented tasks 4931 * Number of threads for PT2 72 * Memory (Gb) 9.003918379917740 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2050373855 0.126E-02 0.3346546644 0.0130262306 51.3171 5 -154.2046652851 0.675E-03 0.3330056619 0.0129354746 56.1001 6 -154.2048844206 0.607E-03 0.3343370563 0.0129712841 67.4691 9 -154.2045087278 0.471E-03 0.3327639990 0.0128743186 69.0031 11 -154.2047309624 0.461E-03 0.3342048591 0.0129036472 73.6311 12 -154.2045392078 0.424E-03 0.3332050246 0.0128656166 75.5291 14 -154.2044964730 0.369E-03 0.3327767278 0.0128647220 80.1022 15 -154.2045660936 0.333E-03 0.3330165670 0.0128829942 81.3331 19 -154.2046124687 0.276E-03 0.3333894052 0.0128833135 90.1656 25 -154.2049271476 0.259E-03 0.3355756554 0.0129307978 93.8331 26 -154.2049443194 0.250E-03 0.3355852869 0.0129365831 95.1371 27 -154.2051190406 0.314E-03 0.3362548120 0.0129796869 100.8602 30 -154.2050475742 0.269E-03 0.3359547274 0.0129630225 106.1591 34 -154.2050980687 0.252E-03 0.3363273106 0.0129688139 107.1906 35 -154.2050939902 0.242E-03 0.3363583069 0.0129662224 114.0631 41 -154.2049554771 0.220E-03 0.3356768468 0.0129380888 122.3221 43 -154.2050305375 0.225E-03 0.3360582230 0.0129524722 133.7011 50 -154.2051242473 0.208E-03 0.3364449727 0.0129750670 134.8921 56 -154.2053223298 0.208E-03 0.3376326282 0.0130098429 138.9983 64 -154.2052915090 0.189E-03 0.3376290416 0.0129988996 141.9791 73 -154.2051986155 0.168E-03 0.3371690212 0.0129794056 145.1911 78 -154.2052036296 0.174E-03 0.3372148460 0.0129803631 150.6341 80 -154.2052092850 0.170E-03 0.3372910040 0.0129798420 152.1117 86 -154.2051633179 0.165E-03 0.3371143057 0.0129689881 154.0591 91 -154.2052132756 0.161E-03 0.3373608577 0.0129800401 155.0681 93 -154.2052106627 0.158E-03 0.3373761786 0.0129788219 162.1161 105 -154.2053449712 0.153E-03 0.3381562992 0.0130025592 163.3541 106 -154.2053661200 0.153E-03 0.3382772729 0.0130061775 170.0242 111 -154.2054210061 0.152E-03 0.3385648832 0.0130167900 171.3952 125 -154.2054584066 0.143E-03 0.3387618328 0.0130234003 176.6921 128 -154.2054237503 0.142E-03 0.3385362273 0.0130180245 187.1281 138 -154.2055034548 0.135E-03 0.3389261044 0.0130344497 189.0400 142 -154.2054690267 0.133E-03 0.3387208776 0.0130285606 190.5202 157 -154.2054624277 0.124E-03 0.3385982256 0.0130302527 196.3513 158 -154.2054758145 0.124E-03 0.3386761018 0.0130325379 199.5079 182 -154.2054033108 0.113E-03 0.3382195071 0.0130210913 202.6173 184 -154.2054092779 0.111E-03 0.3382667470 0.0130216519 210.3511 194 -154.2054853772 0.109E-03 0.3386508555 0.0130370340 219.1168 229 -154.2055071957 0.985E-04 0.3388218050 0.0130399076 226.4505 244 -154.2054971580 0.934E-04 0.3387562081 0.0130385253 232.2875 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 3.697746 GB ] [ VIRT MEM : 10.270920 GB ] <<<<< .. .. >>>>> [ WALL TIME: 749.267170 s ] [ CPU TIME: 51218.469014 s ] <<<<< .. * Number of generators 805372 .. >>>>> [ RES MEM : 3.697746 GB ] [ VIRT MEM : 10.270920 GB ] <<<<< .. .. >>>>> [ WALL TIME: 749.269278 s ] [ CPU TIME: 51218.618781 s ] <<<<< .. * Number of selectors 805372 * Number of comb teeth 100 * pt2_n_tasks_max 81 * Number of tasks 883268 * Number of fragmented tasks 6191 * Number of threads for PT2 72 * Memory (Gb) 9.004083590358496 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0541811971 0.150E-02 0.3410227041 0.0131957091 51.9627 4 -154.0537193839 0.973E-03 0.3366551798 0.0131729995 55.7935 5 -154.0531487596 0.919E-03 0.3342534316 0.0130311024 59.7365 6 -154.0536134281 0.809E-03 0.3362911029 0.0131381877 71.1725 8 -154.0541064321 0.679E-03 0.3381694970 0.0132610392 75.9486 11 -154.0534419731 0.665E-03 0.3339003692 0.0131542764 81.5915 13 -154.0541374715 0.754E-03 0.3375602632 0.0132905039 83.2886 14 -154.0540949779 0.698E-03 0.3371483945 0.0132916882 84.7082 15 -154.0541368485 0.650E-03 0.3374800876 0.0132954442 87.8465 18 -154.0540004744 0.543E-03 0.3365915391 0.0132706451 90.5575 19 -154.0538716263 0.530E-03 0.3358709486 0.0132466582 95.6435 20 -154.0538982843 0.524E-03 0.3362780348 0.0132430743 102.1656 22 -154.0540642872 0.488E-03 0.3374870735 0.0132628664 109.1981 27 -154.0539918049 0.402E-03 0.3372560431 0.0132419253 116.1703 30 -154.0540443282 0.363E-03 0.3372441534 0.0132627417 117.7067 32 -154.0540528129 0.340E-03 0.3372833827 0.0132637220 126.8566 34 -154.0540546546 0.342E-03 0.3373080850 0.0132654680 134.7895 41 -154.0541941216 0.323E-03 0.3380544869 0.0132929898 138.7505 45 -154.0540989766 0.303E-03 0.3375830702 0.0132728011 140.9736 47 -154.0540909574 0.301E-03 0.3375898730 0.0132707893 146.8626 50 -154.0540902823 0.289E-03 0.3375736331 0.0132707575 151.0485 54 -154.0539769275 0.290E-03 0.3370234658 0.0132478024 155.0005 55 -154.0539616958 0.292E-03 0.3369399655 0.0132445634 156.6167 58 -154.0539545696 0.283E-03 0.3369185854 0.0132426324 162.8596 63 -154.0539906020 0.264E-03 0.3371634950 0.0132484025 164.4457 69 -154.0539712090 0.245E-03 0.3369803510 0.0132474522 167.8615 73 -154.0540067229 0.239E-03 0.3371785577 0.0132545373 171.2508 78 -154.0540584445 0.224E-03 0.3372816337 0.0132711638 178.2087 82 -154.0540356141 0.213E-03 0.3372100104 0.0132657261 184.7549 89 -154.0540990649 0.197E-03 0.3377718405 0.0132716902 187.9756 100 -154.0540262397 0.196E-03 0.3373671492 0.0132577302 189.8346 107 -154.0539778523 0.190E-03 0.3370451817 0.0132504163 192.3153 113 -154.0539349758 0.186E-03 0.3367893163 0.0132427994 194.9945 114 -154.0539501187 0.185E-03 0.3368673240 0.0132455980 197.6677 115 -154.0539589930 0.181E-03 0.3369819380 0.0132448322 200.3875 123 -154.0540120346 0.172E-03 0.3372233031 0.0132567826 201.5297 126 -154.0540285933 0.171E-03 0.3373489083 0.0132585568 204.2885 128 -154.0540129815 0.166E-03 0.3372668986 0.0132556901 210.7223 137 -154.0540396029 0.161E-03 0.3375018024 0.0132578026 212.5175 143 -154.0540382386 0.156E-03 0.3374964564 0.0132569472 214.5125 148 -154.0540625445 0.151E-03 0.3376515766 0.0132608582 218.1085 149 -154.0540726658 0.149E-03 0.3377159170 0.0132624147 219.7896 154 -154.0540613480 0.146E-03 0.3377018510 0.0132590585 223.7339 160 -154.0540873011 0.142E-03 0.3378371260 0.0132641175 229.4495 168 -154.0540818088 0.138E-03 0.3378195023 0.0132627855 232.7785 172 -154.0540977211 0.136E-03 0.3379322378 0.0132651723 240.2792 186 -154.0541210064 0.129E-03 0.3381423649 0.0132672244 248.8786 187 -154.0541421924 0.130E-03 0.3382733182 0.0132707839 251.8013 203 -154.0541164772 0.122E-03 0.3382115496 0.0132635806 253.3415 218 -154.0541845102 0.119E-03 0.3385686197 0.0132766103 254.4258 229 -154.0541868544 0.116E-03 0.3386372196 0.0132754231 260.6661 235 -154.0541871121 0.114E-03 0.3386238716 0.0132760517 266.3315 255 -154.0542260911 0.110E-03 0.3388533077 0.0132832233 270.4087 257 -154.0542430462 0.108E-03 0.3389330276 0.0132870907 272.6246 266 -154.0542681741 0.106E-03 0.3390149277 0.0132938865 279.0862 277 -154.0542541580 0.105E-03 0.3389340265 0.0132913348 280.4573 288 -154.0542354624 0.102E-03 0.3388097890 0.0132888207 287.6079 ========== ================= =========== =============== =============== ================= n_d = 1157566 Using pt2-matching weight in selection # PT2 weight 1.046158 0.9558787 # Total weight 1.046158 1.020634 .. >>>>> [ RES MEM : 3.893509 GB ] [ VIRT MEM : 10.215443 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1040.803513 s ] [ CPU TIME: 71831.686803 s ] <<<<< .. * Number of generators 812234 .. >>>>> [ RES MEM : 3.893509 GB ] [ VIRT MEM : 10.215443 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1040.805586 s ] [ CPU TIME: 71831.834198 s ] <<<<< .. * Number of selectors 812234 * Number of comb teeth 100 * pt2_n_tasks_max 82 Using pt2-matching weight in selection # PT2 weight 1.008056 0.9920084 # Total weight 1.008056 1.059211 * Correlation ratio 0.8855873084947101 Summary at N_det = 818523 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.14076412 -153.98900200 # Excit. (au) 0.00000000 0.15176212 # Excit. (eV) 0.00000000 4.12965930 # PT2 -0.06472443 0.00008968 -0.06525053 0.00010161 # rPT2 -0.06389146 0.00008853 -0.06439460 0.00010028 # # E+PT2 -154.20548856 0.00008968 -154.05425253 0.00010161 # E+rPT2 -154.20465558 0.00008853 -154.05339660 0.00010028 # Excit. (au) 0.00000000 0.00012683 0.15123602 0.00013553 # Excit. (eV) 0.00000000 0.00345121 4.11534346 0.00368787 # ============ ============================= ============================= N_det = 818523 N_states = 2 N_sop = 64735 * State 1 < S^2 > = -6.213062737430172E-013 E = -154.140764123165 Variance = 0.338692443430144 PT norm = 0.114181289302900 PT2 = -6.472443224320459E-002 rPT2 = -6.389145589559084E-002 E+PT2 = -154.205488555408 +/- 8.968200915186399E-005 E+rPT2 = -154.204655579060 +/- 8.852783923733645E-005 * State 2 < S^2 > = 2.231398337154558E-011 E = -153.989002000883 Variance = 0.338908155805463 PT norm = 0.115290565144599 PT2 = -6.525052957367138E-002 rPT2 = -6.439460203487023E-002 E+PT2 = -154.054252530456 +/- 1.016103558313873E-004 E+rPT2 = -154.053396602918 +/- 1.002774762003451E-004 ----- Variational Energy difference (au | eV) Delta E = 0.151762122282207 4.12965930454783 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.151236024951740 4.11534346141656 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.151258976142941 4.11596799538371 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.141410684403 Vee = 148.953120705161 Vecp = 0.000000000000000E+000 T = 154.208954219462 State 2 --------- Vnn = 98.8385716366158 Ven = -555.498912244998 Vee = 148.430415078078 Vecp = 0.000000000000000E+000 T = 154.240923529421 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0708 -154.21700001 -0.0813 -154.21216693 -0.0972 -154.21296599 -0.1248 -154.21177900 -0.1650 -154.21147859 -0.2309 -154.21093153 -0.3106 -154.21022701 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0708 -154.06111224 0.15588778 4.24192410 -0.0804 -154.06085977 0.15130716 4.11727904 -0.0962 -154.06312235 0.14984364 4.07745469 -0.1312 -154.06311150 0.14866750 4.04545038 -0.1999 -154.06126698 0.15021161 4.08746763 -0.2572 -154.06047082 0.15046071 4.09424604 -0.3034 -154.06018178 0.15004524 4.08294049 =========== =================== =================== =================== * Number of unique beta determinants 212022 * Number of unique alpha determinants 212022 .. >>>>> [ RES MEM : 3.818684 GB ] [ VIRT MEM : 10.370502 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1063.887631 s ] [ CPU TIME: 73427.981841 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 1973197 * Number of threads for diagonalization 72 * Memory(Gb) 3.243330936878920 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1400292348 0.000575 0.208E-02 -153.9885866505 0.000185 0.185E-02 2 -154.1474289015 0.000041 0.288E-03 -153.9953177745 0.000011 0.301E-03 3 -154.1477117711 0.000006 0.395E-04 -153.9955669723 0.000002 0.404E-04 4 -154.1477720708 0.000001 0.424E-05 -153.9956269793 0.000001 0.769E-05 5 -154.1477827959 0.000000 0.747E-06 -153.9956420709 0.000000 0.253E-05 6 -154.1477844944 0.000000 0.112E-06 -153.9956463759 0.000000 0.411E-06 7 -154.1477847896 0.000000 0.231E-07 -153.9956473853 0.000000 0.769E-07 8 -154.1477848486 0.000000 0.476E-08 -153.9956476020 0.000000 0.185E-07 9 -154.1477848607 0.000000 0.107E-08 -153.9956476471 0.000000 0.460E-08 10 -154.1477848633 0.000000 0.231E-09 -153.9956476581 0.000000 0.126E-08 11 -154.1477848639 0.000000 0.516E-10 -153.9956476612 0.000000 0.339E-09 12 -154.1477848640 0.000000 0.101E-10 -153.9956476620 0.000000 0.759E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 5.864067 GB ] [ VIRT MEM : 12.592537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1318.862383 s ] [ CPU TIME: 90529.977659 s ] <<<<< .. .. >>>>> [ RES MEM : 3.835415 GB ] [ VIRT MEM : 10.386471 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1319.087822 s ] [ CPU TIME: 90536.878100 s ] <<<<< .. * Energy of state 1 -154.1477848640116 * S^2 of state 1 0.4333034855921179E-10 * Energy of state 2 -153.9956476619820 * S^2 of state 2 0.6427252396438096E-09 * Saved determinants 1973197 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.008056 0.9920084 # Total weight 1.008056 1.062562 .. >>>>> [ RES MEM : 3.370258 GB ] [ VIRT MEM : 9.922737 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1350.693521 s ] [ CPU TIME: 90946.083301 s ] <<<<< .. * Number of generators 1955077 .. >>>>> [ RES MEM : 3.370258 GB ] [ VIRT MEM : 9.922737 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1350.698117 s ] [ CPU TIME: 90946.409165 s ] <<<<< .. * Number of selectors 1955077 * Number of comb teeth 100 * pt2_n_tasks_max 196 * PT2 Energy denominator -154.1477848640116 * PT2 Energy denominator -153.9956476619820 .. >>>>> [ RES MEM : 4.051975 GB ] [ VIRT MEM : 10.604950 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1352.484073 s ] [ CPU TIME: 91038.820005 s ] <<<<< .. * Number of generators 1930178 .. >>>>> [ RES MEM : 4.051975 GB ] [ VIRT MEM : 10.604950 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1352.488671 s ] [ CPU TIME: 91039.145761 s ] <<<<< .. * Number of selectors 1930178 * Number of comb teeth 100 * pt2_n_tasks_max 194 * Number of tasks 2053840 * Number of fragmented tasks 5207 * Number of threads for PT2 72 * Memory (Gb) 9.685580916926265 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2065844848 0.332E-04 0.3145559635 0.0115254399 169.1897 4 -154.2065772288 0.342E-04 0.3142705530 0.0115479203 176.6808 5 -154.2062336262 0.332E-03 0.3127538976 0.0114725653 187.8240 6 -154.2058327848 0.487E-03 0.3106835259 0.0113875791 191.4304 7 -154.2058885744 0.420E-03 0.3108802120 0.0113991578 201.8145 8 -154.2062274637 0.582E-03 0.3126694522 0.0114620296 223.3643 12 -154.2057247394 0.484E-03 0.3104646651 0.0113511827 238.1239 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 4.764095 GB ] [ VIRT MEM : 12.074677 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1598.520564 s ] [ CPU TIME: 108163.234937 s ] <<<<< .. * Number of generators 1934045 .. >>>>> [ RES MEM : 4.764095 GB ] [ VIRT MEM : 12.074677 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1598.525204 s ] [ CPU TIME: 108163.564402 s ] <<<<< .. * Number of selectors 1934045 * Number of comb teeth 100 * pt2_n_tasks_max 194 * Number of tasks 2085102 * Number of fragmented tasks 6600 * Number of threads for PT2 72 * Memory (Gb) 9.685772080533207 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0539130285 0.899E-03 0.3093509778 0.0115655616 183.4031 4 -154.0547823973 0.128E-02 0.3139437279 0.0117389631 186.6783 5 -154.0543669214 0.105E-02 0.3121815214 0.0116351148 198.2631 6 -154.0547870449 0.968E-03 0.3142240948 0.0117204528 214.1132 7 -154.0543444985 0.828E-03 0.3113948268 0.0116517126 229.6741 9 -154.0542496838 0.647E-03 0.3115508738 0.0116175856 247.2671 11 -154.0548828370 0.656E-03 0.3147593735 0.0117476530 248.5511 12 -154.0546372451 0.615E-03 0.3137949839 0.0116876899 251.5331 14 -154.0547957663 0.573E-03 0.3148151411 0.0117103357 270.3221 18 -154.0548891426 0.499E-03 0.3158072333 0.0117099257 310.7401 20 -154.0548741994 0.467E-03 0.3157839290 0.0117052846 325.0271 28 -154.0551581160 0.403E-03 0.3174577221 0.0117548262 362.0764 32 -154.0551729298 0.350E-03 0.3173585960 0.0117637980 400.8881 42 -154.0550201295 0.312E-03 0.3165046811 0.0117362208 425.7971 48 -154.0549414306 0.289E-03 0.3158567902 0.0117281576 455.4934 69 -154.0549354187 0.241E-03 0.3155678349 0.0117359525 456.7991 85 -154.0551200464 0.224E-03 0.3168222945 0.0117619738 466.4482 86 -154.0551398177 0.222E-03 0.3169142157 0.0117663509 470.7168 89 -154.0551720064 0.218E-03 0.3171124802 0.0117716835 481.7711 97 -154.0551384783 0.206E-03 0.3168916047 0.0117667192 507.9871 113 -154.0550992256 0.182E-03 0.3167987377 0.0117558361 509.4801 120 -154.0550337946 0.177E-03 0.3164768502 0.0117417640 513.1147 123 -154.0550542783 0.177E-03 0.3166327674 0.0117442911 516.9871 124 -154.0550502959 0.176E-03 0.3166330334 0.0117427817 529.8597 126 -154.0550612269 0.176E-03 0.3166591699 0.0117458225 544.8051 131 -154.0550517177 0.171E-03 0.3165938426 0.0117448291 554.8021 139 -154.0551186095 0.165E-03 0.3169667933 0.0117572448 565.8602 146 -154.0551438936 0.160E-03 0.3170637988 0.0117631523 567.2941 149 -154.0551688180 0.159E-03 0.3171787993 0.0117682689 586.8679 168 -154.0551552491 0.148E-03 0.3170893587 0.0117664279 588.5982 171 -154.0551556413 0.145E-03 0.3170904005 0.0117664781 594.2641 172 -154.0551588314 0.145E-03 0.3171256837 0.0117665190 608.4921 182 -154.0551902748 0.137E-03 0.3172543670 0.0117737956 610.2421 189 -154.0552171723 0.135E-03 0.3174814633 0.0117759300 614.2003 192 -154.0552506202 0.137E-03 0.3176687636 0.0117819677 615.7312 193 -154.0552358252 0.137E-03 0.3175878928 0.0117791078 642.2596 224 -154.0552133369 0.126E-03 0.3174179673 0.0117765453 648.6509 226 -154.0552048953 0.127E-03 0.3173381741 0.0117758704 650.7861 229 -154.0552126704 0.126E-03 0.3173858615 0.0117771838 652.5941 231 -154.0552060216 0.125E-03 0.3173580921 0.0117757292 659.5513 235 -154.0552016613 0.123E-03 0.3173294248 0.0117749211 665.5573 236 -154.0552013848 0.123E-03 0.3173162008 0.0117752625 674.9002 251 -154.0551970096 0.119E-03 0.3172530362 0.0117757401 679.8912 252 -154.0552051436 0.117E-03 0.3172737719 0.0117780571 687.6742 266 -154.0552265557 0.113E-03 0.3174031905 0.0117819568 693.3541 281 -154.0552527779 0.109E-03 0.3175567778 0.0117867803 708.3281 288 -154.0552482737 0.107E-03 0.3175454264 0.0117855116 712.1901 300 -154.0552818745 0.103E-03 0.3177111241 0.0117925519 722.3700 312 -154.0552580220 0.103E-03 0.3175599094 0.0117889033 732.2012 322 -154.0552308807 0.101E-03 0.3174149012 0.0117836250 734.3070 ========== ================= =========== =============== =============== ================= n_d = 2790521 Using pt2-matching weight in selection # PT2 weight 1.008056 0.9920084 # Total weight 1.008056 1.062562 .. >>>>> [ RES MEM : 5.183224 GB ] [ VIRT MEM : 11.957096 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2342.106426 s ] [ CPU TIME: 160490.255795 s ] <<<<< .. * Number of generators 1955077 .. >>>>> [ RES MEM : 5.183224 GB ] [ VIRT MEM : 11.957096 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2342.111133 s ] [ CPU TIME: 160490.594325 s ] <<<<< .. * Number of selectors 1955077 * Number of comb teeth 100 * pt2_n_tasks_max 196 Using pt2-matching weight in selection # PT2 weight 0.9234834 1.082856 # Total weight 0.9234834 1.159871 * Correlation ratio 0.8979683693278793 Summary at N_det = 1973197 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.14778486 -153.99564766 # Excit. (au) 0.00000000 0.15213720 # Excit. (eV) 0.00000000 4.13986575 # PT2 -0.05763276 0.00040237 -0.05957009 0.00009881 # rPT2 -0.05698964 0.00039788 -0.05887647 0.00009766 # # E+PT2 -154.20541763 0.00040237 -154.05521775 0.00009881 # E+rPT2 -154.20477450 0.00039788 -154.05452413 0.00009766 # Excit. (au) 0.00000000 0.00056903 0.15019988 0.00041432 # Excit. (eV) 0.00000000 0.01548415 4.08714841 0.01127424 # ============ ============================= ============================= N_det = 1973197 N_states = 2 N_sop = 116180 * State 1 < S^2 > = 4.333034855921179E-011 E = -154.147784864012 Variance = 0.309107856859614 PT norm = 0.106230655708375 PT2 = -5.763276168784504E-002 rPT2 = -5.698963636487498E-002 E+PT2 = -154.205417625699 +/- 4.023661304788980E-004 E+rPT2 = -154.204774500376 +/- 3.978761175064496E-004 * State 2 < S^2 > = 6.427252396438096E-010 E = -153.995647661982 Variance = 0.317354434807926 PT norm = 0.108539892646634 PT2 = -5.957008752121475E-002 rPT2 = -5.887646923636403E-002 E+PT2 = -154.055217749503 +/- 9.880733442692106E-005 E+rPT2 = -154.054524131218 +/- 9.765684805552761E-005 ----- Variational Energy difference (au | eV) Delta E = 0.152137202029621 4.13986574832683 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.150199876196252 4.08714840665156 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.150250369158130 4.08852239066482 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.140313083027 Vee = 148.931812559582 Vecp = 0.000000000000000E+000 T = 154.222144022818 State 2 --------- Vnn = 98.8385716366158 Ven = -555.519599723262 Vee = 148.426460512291 Vecp = 0.000000000000000E+000 T = 154.258919912373 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0639 -154.20575646 -0.0708 -154.21097728 -0.0813 -154.21078727 -0.0972 -154.21197770 -0.1248 -154.21145393 -0.1650 -154.21131923 -0.2309 -154.21089761 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0644 -154.06655445 0.13920201 3.78788106 -0.0708 -154.06374202 0.14723527 4.00647731 -0.0804 -154.06227914 0.14850813 4.04111357 -0.0962 -154.06332563 0.14865207 4.04503043 -0.1312 -154.06321374 0.14824019 4.03382254 -0.1999 -154.06155030 0.14976894 4.07542191 -0.2572 -154.06078514 0.15011246 4.08476978 =========== =================== =================== =================== * Number of unique beta determinants 454205 * Number of unique alpha determinants 454205 .. >>>>> [ RES MEM : 4.496624 GB ] [ VIRT MEM : 11.558491 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2443.492256 s ] [ CPU TIME: 167496.777908 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 4759754 * Number of threads for diagonalization 72 * Memory(Gb) 7.654318325221539 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1474790726 0.000104 0.130E-02 -153.9951579744 0.000170 0.131E-02 2 -154.1526376821 0.000007 0.150E-03 -154.0002167655 0.000013 0.141E-03 3 -154.1528039632 0.000001 0.219E-04 -154.0003880919 0.000003 0.267E-04 4 -154.1528362154 0.000000 0.177E-05 -154.0004226407 0.000001 0.379E-05 5 -154.1528410334 0.000000 0.358E-06 -154.0004301037 0.000000 0.117E-05 6 -154.1528418497 0.000000 0.568E-07 -154.0004318571 0.000000 0.173E-06 7 -154.1528420078 0.000000 0.120E-07 -154.0004322692 0.000000 0.320E-07 8 -154.1528420391 0.000000 0.278E-08 -154.0004323530 0.000000 0.810E-08 9 -154.1528420458 0.000000 0.685E-09 -154.0004323725 0.000000 0.267E-08 10 -154.1528420475 0.000000 0.146E-09 -154.0004323786 0.000000 0.911E-09 11 -154.1528420478 0.000000 0.293E-10 -154.0004323809 0.000000 0.265E-09 12 -154.1528420479 0.000000 0.551E-11 -154.0004323815 0.000000 0.629E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 9.920399 GB ] [ VIRT MEM : 17.390572 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3656.193994 s ] [ CPU TIME: 248881.086429 s ] <<<<< .. .. >>>>> [ RES MEM : 4.884731 GB ] [ VIRT MEM : 11.928642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3656.726761 s ] [ CPU TIME: 248888.094202 s ] <<<<< .. * Energy of state 1 -154.1528420479208 * S^2 of state 1 0.3749674388778092E-11 * Energy of state 2 -154.0004323814949 * S^2 of state 2 0.3922950101777742E-09 * Saved determinants 4759754 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.9234834 1.082856 # Total weight 0.9234834 1.161950 .. >>>>> [ RES MEM : 4.587872 GB ] [ VIRT MEM : 11.643948 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3733.618811 s ] [ CPU TIME: 249802.948027 s ] <<<<< .. * Number of generators 4703675 .. >>>>> [ RES MEM : 4.587872 GB ] [ VIRT MEM : 11.643948 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3733.629328 s ] [ CPU TIME: 249803.703915 s ] <<<<< .. * Number of selectors 4703675 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.1528420479208 * PT2 Energy denominator -154.0004323814949 .. >>>>> [ RES MEM : 6.221828 GB ] [ VIRT MEM : 13.273624 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3737.584064 s ] [ CPU TIME: 249966.856012 s ] <<<<< .. * Number of generators 4631147 .. >>>>> [ RES MEM : 6.221828 GB ] [ VIRT MEM : 13.273624 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3737.593909 s ] [ CPU TIME: 249966.865780 s ] <<<<< .. * Number of selectors 4631147 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 4854938 * Number of fragmented tasks 5437 * Number of threads for PT2 72 * Memory (Gb) 10.41362273950130 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2075325355 0.180E-02 0.2973959673 0.0105286562 386.4247 4 -154.2068252725 0.133E-02 0.2936073332 0.0103883837 422.7664 5 -154.2064801811 0.105E-02 0.2913888881 0.0103457013 507.5322 6 -154.2060991075 0.100E-02 0.2894282589 0.0102643912 511.0251 7 -154.2053730512 0.116E-02 0.2861202890 0.0101078844 591.1463 8 -154.2053514408 0.997E-03 0.2861647192 0.0100941650 647.1459 12 -154.2054470248 0.660E-03 0.2875803187 0.0100838738 674.1983 15 -154.2061061172 0.656E-03 0.2914900154 0.0102003579 743.9033 18 -154.2060912269 0.591E-03 0.2912640990 0.0102052324 745.8800 19 -154.2061628986 0.563E-03 0.2917027153 0.0102170850 758.6405 20 -154.2061959563 0.535E-03 0.2917421702 0.0102284368 830.8864 27 -154.2060698514 0.431E-03 0.2912765132 0.0102030493 851.8366 28 -154.2060508648 0.403E-03 0.2911799642 0.0101985460 868.8113 31 -154.2062197864 0.398E-03 0.2921578723 0.0102285451 922.7925 32 -154.2062680678 0.389E-03 0.2924690692 0.0102356343 932.0428 33 -154.2063134851 0.379E-03 0.2927622016 0.0102425797 947.7388 40 -154.2062785677 0.318E-03 0.2926077806 0.0102330004 953.8764 42 -154.2062753592 0.308E-03 0.2924916708 0.0102352164 1042.3913 48 -154.2062793901 0.277E-03 0.2926145402 0.0102323613 1056.6226 69 -154.2063952091 0.224E-03 0.2932080588 0.0102571070 1096.0032 74 -154.2063824749 0.215E-03 0.2930777431 0.0102568596 1098.1854 80 -154.2063491043 0.198E-03 0.2929104774 0.0102502950 1113.3222 82 -154.2063266871 0.194E-03 0.2927440828 0.0102472401 1118.8878 85 -154.2063405377 0.189E-03 0.2928633572 0.0102484196 1137.9199 86 -154.2063361893 0.193E-03 0.2928059470 0.0102483455 1142.4252 87 -154.2063428256 0.191E-03 0.2928313653 0.0102497562 1151.3672 93 -154.2063405476 0.181E-03 0.2927860240 0.0102504404 1176.8694 105 -154.2063251975 0.169E-03 0.2929065280 0.0102412070 1213.4658 114 -154.2062915702 0.161E-03 0.2927103715 0.0102352627 1224.3533 118 -154.2063271044 0.160E-03 0.2928864146 0.0102422558 1250.0766 120 -154.2063240183 0.161E-03 0.2928685372 0.0102417326 1263.3493 124 -154.2062735355 0.155E-03 0.2926022053 0.0102320373 1266.8917 125 -154.2063154137 0.160E-03 0.2927991338 0.0102408560 1271.1583 128 -154.2063146540 0.156E-03 0.2928157615 0.0102402440 1274.2443 131 -154.2063374023 0.162E-03 0.2929263005 0.0102449569 1281.8237 134 -154.2063785506 0.161E-03 0.2931391667 0.0102531554 1310.9410 146 -154.2063661951 0.157E-03 0.2929742859 0.0102535645 1314.7375 147 -154.2063616580 0.156E-03 0.2929722850 0.0102520063 1316.8299 149 -154.2063783433 0.154E-03 0.2930719451 0.0102548303 1323.0021 151 -154.2063784343 0.154E-03 0.2930334847 0.0102559842 1328.1312 154 -154.2063815075 0.151E-03 0.2930449376 0.0102566216 1347.1912 155 -154.2063849815 0.150E-03 0.2930511665 0.0102577964 1370.9062 157 -154.2063911862 0.148E-03 0.2930642779 0.0102593982 1374.0881 160 -154.2063696085 0.146E-03 0.2929242720 0.0102559249 1383.7363 167 -154.2063421578 0.147E-03 0.2926894895 0.0102532221 1386.4974 172 -154.2063793338 0.145E-03 0.2929496513 0.0102583863 1392.9211 173 -154.2063858719 0.144E-03 0.2929778076 0.0102598423 1407.9765 175 -154.2063893450 0.144E-03 0.2929894329 0.0102607331 1426.7262 181 -154.2064047578 0.140E-03 0.2930928375 0.0102631014 1436.6312 186 -154.2064504526 0.137E-03 0.2933156103 0.0102726535 1442.8931 194 -154.2064525389 0.132E-03 0.2932930816 0.0102739541 1466.9453 201 -154.2064722634 0.128E-03 0.2934025160 0.0102775470 1477.2726 203 -154.2064974928 0.127E-03 0.2935320952 0.0102826453 1479.6053 215 -154.2064244636 0.124E-03 0.2931727212 0.0102678489 1492.1334 221 -154.2064168827 0.122E-03 0.2930996673 0.0102672157 1533.3479 245 -154.2064042552 0.111E-03 0.2929877259 0.0102660802 1536.2967 248 -154.2063874105 0.109E-03 0.2928612250 0.0102637809 1537.3923 250 -154.2063945988 0.108E-03 0.2929163594 0.0102646500 1553.9860 251 -154.2063848069 0.108E-03 0.2928515371 0.0102631258 1555.2432 258 -154.2063796858 0.108E-03 0.2928409081 0.0102616596 1592.3704 276 -154.2063505278 0.105E-03 0.2926918636 0.0102557340 1599.8212 277 -154.2063454804 0.104E-03 0.2926615742 0.0102548407 1616.1534 292 -154.2063639828 0.101E-03 0.2927783460 0.0102578978 1619.9819 299 -154.2063314497 0.987E-04 0.2926120416 0.0102514851 1625.6028 310 -154.2063450406 0.986E-04 0.2926803702 0.0102541085 1640.1638 328 -154.2062875463 0.940E-04 0.2923821540 0.0102428404 1645.7041 331 -154.2062940329 0.935E-04 0.2924133914 0.0102442191 1656.4191 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 7.208691 GB ] [ VIRT MEM : 14.521320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5412.018822 s ] [ CPU TIME: 366401.920494 s ] <<<<< .. * Number of generators 4653649 .. >>>>> [ RES MEM : 7.208691 GB ] [ VIRT MEM : 14.521320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5412.029043 s ] [ CPU TIME: 366401.930637 s ] <<<<< .. * Number of selectors 4653649 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 4923831 * Number of fragmented tasks 6899 * Number of threads for PT2 72 * Memory (Gb) 10.41473511692137 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0559030717 0.208E-03 0.2995029067 0.0107990882 489.1357 5 -154.0550300023 0.574E-03 0.2949556990 0.0106186303 503.3086 6 -154.0547348590 0.694E-03 0.2932869575 0.0105677892 549.9398 7 -154.0549662090 0.654E-03 0.2944360044 0.0106167829 595.9366 8 -154.0548221913 0.583E-03 0.2935702290 0.0105942855 614.8221 9 -154.0550682598 0.559E-03 0.2959669531 0.0106080005 729.9663 12 -154.0551286300 0.450E-03 0.2962729171 0.0106230060 745.7746 14 -154.0551021160 0.382E-03 0.2966952686 0.0105980133 783.9646 15 -154.0552065577 0.353E-03 0.2973865366 0.0106132891 800.8610 19 -154.0550386497 0.360E-03 0.2966402696 0.0105748136 843.2886 20 -154.0548914779 0.327E-03 0.2957333252 0.0105498941 887.8714 27 -154.0544428727 0.347E-03 0.2925851529 0.0104891126 981.4668 30 -154.0546274222 0.354E-03 0.2937989404 0.0105166975 1018.4394 33 -154.0546921722 0.334E-03 0.2941552479 0.0105290660 1039.5819 34 -154.0547593769 0.325E-03 0.2944990700 0.0105424834 1060.9326 40 -154.0547932111 0.290E-03 0.2946714628 0.0105491366 1155.8363 45 -154.0548029281 0.256E-03 0.2946816783 0.0105520053 1158.0895 47 -154.0548105620 0.250E-03 0.2946431173 0.0105573470 1189.4116 50 -154.0547772089 0.233E-03 0.2945321510 0.0105487811 1200.8626 53 -154.0548217485 0.226E-03 0.2948375778 0.0105551459 1215.0268 58 -154.0549489129 0.227E-03 0.2956302912 0.0105768241 1268.7154 60 -154.0549545791 0.219E-03 0.2958096337 0.0105728959 1295.3627 85 -154.0550324833 0.198E-03 0.2959130489 0.0105977507 1299.0511 86 -154.0550247005 0.196E-03 0.2959040951 0.0105950181 1308.4496 87 -154.0550462635 0.194E-03 0.2959984276 0.0105996075 1319.1337 91 -154.0550103079 0.193E-03 0.2958205540 0.0105927458 1321.6199 92 -154.0550224816 0.192E-03 0.2958570622 0.0105960120 1326.9267 93 -154.0550522666 0.191E-03 0.2960329653 0.0106008105 1330.8631 95 -154.0550850501 0.188E-03 0.2962219949 0.0106065761 1351.9815 100 -154.0551246155 0.183E-03 0.2964238856 0.0106140496 1364.9684 104 -154.0551821667 0.179E-03 0.2967874853 0.0106232180 1386.0070 111 -154.0551952096 0.170E-03 0.2968281894 0.0106260450 1395.0207 114 -154.0551965939 0.169E-03 0.2968412402 0.0106259646 1396.4806 115 -154.0551685329 0.169E-03 0.2966844354 0.0106208232 1411.2497 116 -154.0551752748 0.168E-03 0.2967669469 0.0106206207 1416.2597 120 -154.0552224564 0.169E-03 0.2969645781 0.0106306876 1437.4021 124 -154.0552233776 0.171E-03 0.2969015129 0.0106330390 1442.1536 126 -154.0552476978 0.168E-03 0.2970328905 0.0106380535 1468.9819 128 -154.0552904251 0.169E-03 0.2972513631 0.0106464190 1474.9529 131 -154.0552761426 0.166E-03 0.2972001069 0.0106433812 1487.5863 137 -154.0552625737 0.164E-03 0.2971557867 0.0106399022 1506.5685 140 -154.0552416961 0.161E-03 0.2970566342 0.0106354824 1516.5358 143 -154.0552250708 0.159E-03 0.2969468076 0.0106330132 1523.0167 145 -154.0552557200 0.158E-03 0.2971042281 0.0106389732 1531.4498 153 -154.0553394301 0.158E-03 0.2975035730 0.0106566676 1571.5182 154 -154.0553665070 0.160E-03 0.2976365449 0.0106620785 1581.7446 156 -154.0553955790 0.159E-03 0.2978549136 0.0106658469 1583.3628 160 -154.0553672142 0.158E-03 0.2976890103 0.0106608546 1584.7910 163 -154.0554125913 0.158E-03 0.2979011862 0.0106707348 1595.4716 168 -154.0553595358 0.154E-03 0.2976208761 0.0106606998 1612.1778 171 -154.0553745890 0.151E-03 0.2976944458 0.0106637119 1627.1000 172 -154.0553619332 0.151E-03 0.2976360148 0.0106609151 1631.5926 175 -154.0553291415 0.150E-03 0.2974468092 0.0106549221 1634.3248 176 -154.0553181309 0.149E-03 0.2973975571 0.0106525309 1635.6819 180 -154.0553273807 0.148E-03 0.2974181092 0.0106550405 1636.9838 182 -154.0553189429 0.148E-03 0.2973793785 0.0106531695 1667.1876 189 -154.0553517611 0.143E-03 0.2975712151 0.0106589133 1685.2580 190 -154.0553596753 0.142E-03 0.2975989973 0.0106609431 1712.2297 201 -154.0553657772 0.141E-03 0.2976458551 0.0106617950 1718.0584 207 -154.0553515082 0.137E-03 0.2975586380 0.0106590897 1723.2399 208 -154.0553519670 0.137E-03 0.2975664782 0.0106589623 1724.4075 216 -154.0553714240 0.133E-03 0.2976560154 0.0106632027 1736.9371 221 -154.0554066284 0.132E-03 0.2978330033 0.0106702888 1752.7754 224 -154.0553930472 0.131E-03 0.2977720220 0.0106673897 1774.2346 231 -154.0554095783 0.128E-03 0.2978807994 0.0106699233 1787.7859 248 -154.0554307862 0.124E-03 0.2979631908 0.0106753686 1798.0382 255 -154.0554183378 0.124E-03 0.2978785288 0.0106733154 1803.4217 258 -154.0554287683 0.123E-03 0.2979473598 0.0106749233 1813.4673 259 -154.0554219993 0.123E-03 0.2979211618 0.0106733540 1828.1973 264 -154.0554072461 0.121E-03 0.2978239532 0.0106709786 1852.5498 266 -154.0554059110 0.120E-03 0.2978146846 0.0106706878 1862.6880 280 -154.0554186170 0.116E-03 0.2978930041 0.0106726565 1869.0495 287 -154.0554145249 0.114E-03 0.2978587465 0.0106724379 1879.1235 290 -154.0554098136 0.113E-03 0.2978301150 0.0106716419 1912.7557 307 -154.0553887541 0.109E-03 0.2976998835 0.0106679394 1928.9596 308 -154.0553946075 0.109E-03 0.2977163725 0.0106694916 1944.3961 329 -154.0554072680 0.106E-03 0.2977085608 0.0106740861 1947.7366 335 -154.0554109978 0.104E-03 0.2977144500 0.0106752092 1967.6924 351 -154.0553853818 0.100E-03 0.2975829885 0.0106700551 1977.2761 ========== ================= =========== =============== =============== ================= n_d = 6731308 Using pt2-matching weight in selection # PT2 weight 0.9234834 1.082856 # Total weight 0.9234834 1.161950 .. >>>>> [ RES MEM : 6.400150 GB ] [ VIRT MEM : 12.554852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7411.688712 s ] [ CPU TIME: 505357.623255 s ] <<<<< .. * Number of generators 4703675 .. >>>>> [ RES MEM : 6.400150 GB ] [ VIRT MEM : 12.554852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7411.699013 s ] [ CPU TIME: 505357.633477 s ] <<<<< .. * Number of selectors 4703675 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 0.8734770 1.144850 # Total weight 0.8734770 1.228472 * Correlation ratio 0.9054374024892077 Summary at N_det = 4759754 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.15284205 -154.00043238 # Excit. (au) 0.00000000 0.15240967 # Excit. (eV) 0.00000000 4.14727989 # PT2 -0.05345232 0.00009072 -0.05495069 0.00009839 # rPT2 -0.05291028 0.00008980 -0.05437056 0.00009736 # # E+PT2 -154.20629437 0.00009072 -154.05538308 0.00009839 # E+rPT2 -154.20575233 0.00008980 -154.05480294 0.00009736 # Excit. (au) 0.00000000 0.00012830 0.15091129 0.00013383 # Excit. (eV) 0.00000000 0.00349112 4.10650697 0.00364181 # ============ ============================= ============================= N_det = 4759754 N_states = 2 N_sop = 205734 * State 1 < S^2 > = 3.749674388778092E-012 E = -154.152842047921 Variance = 0.292407588735805 PT norm = 0.101214608604553 PT2 = -5.345231769678858E-002 rPT2 = -5.291028374498827E-002 E+PT2 = -154.206294365618 +/- 9.071927143806503E-005 E+rPT2 = -154.205752331666 +/- 8.979933143694186E-005 * State 2 < S^2 > = 3.922950101777742E-010 E = -154.000432381495 Variance = 0.297556411708100 PT norm = 0.103295854726164 PT2 = -5.495069428915375E-002 rPT2 = -5.437055860182530E-002 E+PT2 = -154.055383075784 +/- 9.839499779362040E-005 E+rPT2 = -154.054802940097 +/- 9.735620382726371E-005 ----- Variational Energy difference (au | eV) Delta E = 0.152409666425854 4.14727988508335 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.150911289833488 4.10650696531045 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.150949391569014 4.10754376674856 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.144130492783 Vee = 148.918980917231 Vecp = 0.000000000000000E+000 T = 154.233735891016 State 2 --------- Vnn = 98.8385716366158 Ven = -555.531558643520 Vee = 148.421452483032 Vecp = 0.000000000000000E+000 T = 154.271102142378 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0570 -154.21843506 -0.0639 -154.21034214 -0.0708 -154.21200061 -0.0813 -154.21144746 -0.0972 -154.21213421 -0.1248 -154.21163296 -0.1650 -154.21145574 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0589 -154.05816719 0.16026788 4.36111274 -0.0644 -154.06268876 0.14765338 4.01785472 -0.0708 -154.06255633 0.14944429 4.06658775 -0.0804 -154.06199906 0.14944839 4.06669951 -0.0962 -154.06294865 0.14918557 4.05954759 -0.1312 -154.06303083 0.14860212 4.04367131 -0.1999 -154.06162302 0.14983272 4.07715754 =========== =================== =================== =================== * Number of unique beta determinants 879382 * Number of unique alpha determinants 879382 .. >>>>> [ RES MEM : 8.030396 GB ] [ VIRT MEM : 15.785454 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7934.275566 s ] [ CPU TIME: 541494.749994 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 11457399 * Number of threads for diagonalization 72 * Memory(Gb) 17.79279638454318 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1524487822 0.000163 0.134E-02 -153.9999728128 0.000213 0.147E-02 2 -154.1580740035 0.000011 0.157E-03 -154.0061256757 0.000014 0.184E-03 3 -154.1582344343 0.000002 0.204E-04 -154.0063133537 0.000003 0.283E-04 4 -154.1582622143 0.000000 0.137E-05 -154.0063471685 0.000001 0.285E-05 5 -154.1582657931 0.000000 0.309E-06 -154.0063529775 0.000000 0.105E-05 6 -154.1582664733 0.000000 0.510E-07 -154.0063548933 0.000000 0.263E-06 7 -154.1582666025 0.000000 0.879E-08 -154.0063554953 0.000000 0.576E-07 8 -154.1582666255 0.000000 0.189E-08 -154.0063556481 0.000000 0.154E-07 9 -154.1582666300 0.000000 0.432E-09 -154.0063556901 0.000000 0.448E-08 10 -154.1582666311 0.000000 0.865E-10 -154.0063557016 0.000000 0.109E-08 11 -154.1582666313 0.000000 0.171E-10 -154.0063557046 0.000000 0.273E-09 12 -154.1582666314 0.000000 0.395E-11 -154.0063557053 0.000000 0.630E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 21.056953 GB ] [ VIRT MEM : 29.804077 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14135.748892 s ] [ CPU TIME: 968506.318651 s ] <<<<< .. .. >>>>> [ RES MEM : 8.935322 GB ] [ VIRT MEM : 16.657089 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14136.980978 s ] [ CPU TIME: 968513.244282 s ] <<<<< .. * Energy of state 1 -154.1582666313965 * S^2 of state 1 0.4353370518665513E-11 * Energy of state 2 -154.0063557052879 * S^2 of state 2 0.6049378093083162E-10 * Saved determinants 11457399 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.8734770 1.144850 # Total weight 0.8734770 1.228410 .. >>>>> [ RES MEM : 8.064842 GB ] [ VIRT MEM : 14.973671 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14320.914761 s ] [ CPU TIME: 970541.000383 s ] <<<<< .. * Number of generators 11326244 .. >>>>> [ RES MEM : 8.064842 GB ] [ VIRT MEM : 14.973671 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14320.940488 s ] [ CPU TIME: 970542.848656 s ] <<<<< .. * Number of selectors 11326244 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.1582666313965 * PT2 Energy denominator -154.0063557052879 .. >>>>> [ RES MEM : 11.879406 GB ] [ VIRT MEM : 18.794964 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14331.055135 s ] [ CPU TIME: 970912.394968 s ] <<<<< .. * Number of generators 11153505 .. >>>>> [ RES MEM : 11.879406 GB ] [ VIRT MEM : 18.794964 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14331.079300 s ] [ CPU TIME: 970912.419022 s ] <<<<< .. * Number of selectors 11153505 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 11378749 * Number of fragmented tasks 5538 * Number of threads for PT2 72 * Memory (Gb) 12.14747614916414 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2058781805 0.113E-02 0.2652729245 0.0089565228 632.1536 4 -154.2064915013 0.108E-02 0.2684215967 0.0090745161 811.4261 5 -154.2061674905 0.877E-03 0.2667500078 0.0090110048 901.7006 6 -154.2064827904 0.822E-03 0.2688782114 0.0090600884 961.3200 7 -154.2066211994 0.679E-03 0.2699579458 0.0090750686 1031.8449 8 -154.2066275233 0.569E-03 0.2694785058 0.0090930249 1128.0509 9 -154.2064588394 0.548E-03 0.2681777822 0.0090712125 1223.7337 11 -154.2064675091 0.415E-03 0.2680959123 0.0090757437 1232.5571 14 -154.2071313209 0.653E-03 0.2716726037 0.0092039741 1340.5322 19 -154.2070547051 0.549E-03 0.2713836546 0.0091859732 1436.3493 20 -154.2069109408 0.541E-03 0.2706092569 0.0091585250 1479.1385 21 -154.2068125721 0.512E-03 0.2699408949 0.0091438179 1482.3950 22 -154.2067108109 0.499E-03 0.2692220136 0.0091304842 1508.5514 23 -154.2066172065 0.486E-03 0.2688323059 0.0091091228 1521.1014 25 -154.2066716072 0.444E-03 0.2691965499 0.0091167871 1577.6676 27 -154.2066120451 0.401E-03 0.2688342094 0.0091067842 1622.2235 29 -154.2065580957 0.370E-03 0.2684548006 0.0091002295 1757.0996 31 -154.2064516700 0.344E-03 0.2678124650 0.0090829970 1759.3972 32 -154.2064339717 0.319E-03 0.2676298712 0.0090831299 1791.9156 33 -154.2065777083 0.341E-03 0.2683817331 0.0091114921 1794.7381 34 -154.2066506503 0.339E-03 0.2687649249 0.0091261180 1826.7166 35 -154.2066279605 0.320E-03 0.2685150193 0.0091260262 1834.3604 36 -154.2066603775 0.312E-03 0.2688031166 0.0091287459 1864.5374 37 -154.2067680777 0.322E-03 0.2694695119 0.0091477645 1865.6719 39 -154.2067998313 0.310E-03 0.2696583109 0.0091529634 1907.5851 41 -154.2068500121 0.320E-03 0.2700754545 0.0091587355 1923.3266 42 -154.2068683550 0.303E-03 0.2701507784 0.0091620933 1984.7480 49 -154.2070577503 0.294E-03 0.2710873491 0.0091998860 1997.3801 50 -154.2071171412 0.299E-03 0.2714142057 0.0092110310 2003.2387 52 -154.2070851268 0.289E-03 0.2712692584 0.0092040120 2016.0508 54 -154.2070297726 0.281E-03 0.2709021783 0.0091958446 2034.1255 55 -154.2069895227 0.279E-03 0.2707010625 0.0091877912 2066.1773 59 -154.2069735089 0.254E-03 0.2708194728 0.0091789686 2079.0421 62 -154.2069960966 0.240E-03 0.2709823194 0.0091822194 2093.1946 63 -154.2070164145 0.237E-03 0.2710643025 0.0091870596 2109.2017 67 -154.2070045981 0.236E-03 0.2709372727 0.0091871027 2117.2253 68 -154.2070083207 0.232E-03 0.2709394136 0.0091882963 2123.7520 70 -154.2070417911 0.225E-03 0.2711676892 0.0091930580 2148.8556 73 -154.2070717754 0.217E-03 0.2714352137 0.0091955800 2150.7293 74 -154.2070324258 0.218E-03 0.2712100747 0.0091884504 2157.6119 75 -154.2070898043 0.214E-03 0.2715100205 0.0091995853 2189.4118 77 -154.2070845768 0.212E-03 0.2714869673 0.0091982642 2230.9635 78 -154.2070708093 0.205E-03 0.2714345305 0.0091948362 2239.1872 83 -154.2069950407 0.197E-03 0.2710358850 0.0091806016 2258.2122 84 -154.2069983188 0.195E-03 0.2710752051 0.0091805214 2278.2059 89 -154.2070055831 0.206E-03 0.2711690261 0.0091805492 2284.0775 90 -154.2070044478 0.204E-03 0.2711194743 0.0091816443 2303.0177 91 -154.2069976909 0.202E-03 0.2710380768 0.0091815660 2324.6863 92 -154.2070238043 0.201E-03 0.2711768321 0.0091864732 2343.1531 93 -154.2069878026 0.199E-03 0.2709470226 0.0091806212 2357.7943 96 -154.2069817744 0.193E-03 0.2708891302 0.0091801799 2360.4069 102 -154.2069851551 0.184E-03 0.2709238491 0.0091803236 2369.1659 104 -154.2070161637 0.182E-03 0.2710694593 0.0091869741 2409.7516 105 -154.2070028235 0.180E-03 0.2710153921 0.0091838926 2417.4220 107 -154.2070073044 0.180E-03 0.2710495827 0.0091844641 2438.6277 111 -154.2069911784 0.175E-03 0.2708767190 0.0091838506 2445.4920 118 -154.2069578810 0.173E-03 0.2706579115 0.0091786104 2465.1821 121 -154.2069186423 0.171E-03 0.2704322531 0.0091719422 2477.5323 122 -154.2069330359 0.170E-03 0.2705095580 0.0091746814 2497.7154 125 -154.2069534164 0.162E-03 0.2706048396 0.0091788115 2533.6697 126 -154.2069549686 0.161E-03 0.2706245014 0.0091787270 2552.9169 131 -154.2069040306 0.160E-03 0.2703305021 0.0091694438 2558.3179 134 -154.2069416271 0.160E-03 0.2705481661 0.0091760159 2579.6442 137 -154.2069344007 0.157E-03 0.2704999427 0.0091748504 2604.7654 138 -154.2069458847 0.156E-03 0.2705901021 0.0091761383 2622.9138 141 -154.2069251975 0.155E-03 0.2703756270 0.0091751425 2630.6284 143 -154.2069263890 0.153E-03 0.2703519655 0.0091765236 2657.5733 147 -154.2069330187 0.150E-03 0.2704440119 0.0091761546 2665.7942 149 -154.2069463655 0.148E-03 0.2705016104 0.0091792788 2716.5939 157 -154.2069219901 0.139E-03 0.2703507409 0.0091751616 2747.3714 158 -154.2069084259 0.139E-03 0.2702748588 0.0091727054 2753.8532 162 -154.2068800919 0.136E-03 0.2701226464 0.0091672950 2776.1249 170 -154.2069110960 0.134E-03 0.2703259242 0.0091721338 2814.0347 174 -154.2069024990 0.132E-03 0.2702149467 0.0091725137 2848.8476 179 -154.2069443715 0.130E-03 0.2704755167 0.0091793256 2857.5350 181 -154.2069480748 0.129E-03 0.2704675812 0.0091811388 2859.6510 182 -154.2069405816 0.129E-03 0.2704095431 0.0091802661 2879.6996 189 -154.2069769296 0.130E-03 0.2706119792 0.0091872869 2907.9598 193 -154.2069761924 0.128E-03 0.2706021066 0.0091875425 2926.7840 194 -154.2069575424 0.128E-03 0.2704944870 0.0091841553 2934.7813 197 -154.2069379988 0.127E-03 0.2703967255 0.0091802576 2942.8051 207 -154.2069803059 0.121E-03 0.2705250707 0.0091915185 2986.6722 213 -154.2069804249 0.119E-03 0.2705000148 0.0091922967 2989.8019 217 -154.2069862214 0.116E-03 0.2705612667 0.0091925155 3030.4312 227 -154.2070136082 0.115E-03 0.2707643905 0.0091963476 3046.5461 230 -154.2070177915 0.115E-03 0.2707817917 0.0091972719 3061.8881 235 -154.2070129567 0.115E-03 0.2707690287 0.0091960107 3079.8081 244 -154.2069748028 0.111E-03 0.2705891559 0.0091877147 3107.3860 247 -154.2069588243 0.110E-03 0.2704976963 0.0091848291 3126.3143 251 -154.2069531279 0.110E-03 0.2704703528 0.0091837242 3137.8888 258 -154.2069771733 0.108E-03 0.2705871455 0.0091888919 3146.7948 259 -154.2069836157 0.108E-03 0.2706121821 0.0091903502 3149.3456 266 -154.2069656338 0.111E-03 0.2705381507 0.0091865347 3171.7435 270 -154.2069608021 0.109E-03 0.2705289589 0.0091850727 3173.4158 271 -154.2069685771 0.109E-03 0.2705681688 0.0091866029 3204.9345 281 -154.2069600392 0.107E-03 0.2705135200 0.0091852287 3219.0552 288 -154.2069587063 0.106E-03 0.2705149067 0.0091847281 3227.3054 289 -154.2069662338 0.106E-03 0.2705505116 0.0091862872 3233.8506 296 -154.2069574052 0.104E-03 0.2705259095 0.0091840537 3242.4615 302 -154.2069649489 0.103E-03 0.2705957002 0.0091845497 3245.1983 303 -154.2069589268 0.103E-03 0.2705595847 0.0091835456 3249.6096 306 -154.2069570939 0.102E-03 0.2705454439 0.0091833634 3259.9148 307 -154.2069608677 0.102E-03 0.2705636990 0.0091841704 3271.9894 308 -154.2069595687 0.101E-03 0.2705607273 0.0091838254 3293.3818 313 -154.2069583497 0.101E-03 0.2705663603 0.0091833304 3311.2972 318 -154.2069524645 0.100E-03 0.2705292881 0.0091823475 3324.7668 322 -154.2069616507 0.986E-04 0.2705875718 0.0091839168 3341.6228 325 -154.2069738312 0.980E-04 0.2706594727 0.0091859757 3343.0531 329 -154.2069675710 0.970E-04 0.2706241551 0.0091848318 3348.6357 330 -154.2069730049 0.968E-04 0.2706569802 0.0091857322 3382.9090 350 -154.2070051328 0.921E-04 0.2708302731 0.0091918585 3401.5855 371 -154.2069721361 0.883E-04 0.2706808172 0.0091849038 3418.2231 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 12.312897 GB ] [ VIRT MEM : 19.323227 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17794.561929 s ] [ CPU TIME: 1209613.316386 s ] <<<<< .. * Number of generators 11193900 .. >>>>> [ RES MEM : 12.312897 GB ] [ VIRT MEM : 19.323227 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17794.585356 s ] [ CPU TIME: 1209613.339700 s ] <<<<< .. * Number of selectors 11193900 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 11465728 * Number of fragmented tasks 7031 * Number of threads for PT2 72 * Memory (Gb) 12.14947305992246 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0540103761 0.133E-02 0.2621476772 0.0091034068 729.2541 4 -154.0554087508 0.181E-02 0.2683383507 0.0094153555 805.5899 5 -154.0552148192 0.134E-02 0.2676507635 0.0093675433 886.1749 6 -154.0554418822 0.111E-02 0.2693002265 0.0093962167 1047.0160 7 -154.0559807549 0.111E-02 0.2727179893 0.0094850336 1092.5229 8 -154.0558292339 0.984E-03 0.2717952358 0.0094595763 1198.6110 9 -154.0554395712 0.909E-03 0.2698155252 0.0093872216 1272.0024 12 -154.0554364305 0.759E-03 0.2695919077 0.0093975271 1356.3565 14 -154.0557271655 0.751E-03 0.2711288107 0.0094518176 1475.1949 18 -154.0557823424 0.636E-03 0.2719878321 0.0094446360 1568.3168 19 -154.0557594020 0.608E-03 0.2720560956 0.0094340733 1619.5380 20 -154.0557997070 0.578E-03 0.2720937975 0.0094473595 1699.2709 23 -154.0559605615 0.532E-03 0.2735185396 0.0094617709 1747.3930 24 -154.0559785264 0.510E-03 0.2737394337 0.0094615950 1758.7568 25 -154.0559482567 0.491E-03 0.2734314439 0.0094605452 1783.9998 27 -154.0558515191 0.464E-03 0.2727671591 0.0094464890 1863.7217 28 -154.0558136035 0.455E-03 0.2725142354 0.0094400774 1909.0530 29 -154.0557994137 0.437E-03 0.2724316395 0.0094370563 1963.2969 30 -154.0558370366 0.423E-03 0.2727889525 0.0094395895 2023.4909 32 -154.0559752029 0.402E-03 0.2735445662 0.0094651310 2059.2003 34 -154.0558264302 0.397E-03 0.2726423746 0.0094382589 2146.9018 36 -154.0559081787 0.368E-03 0.2729901577 0.0094568681 2154.5681 39 -154.0559539474 0.333E-03 0.2732248120 0.0094650304 2210.6189 42 -154.0558351493 0.320E-03 0.2724832247 0.0094464581 2253.6833 43 -154.0558770535 0.315E-03 0.2727156820 0.0094542175 2289.1347 45 -154.0558318032 0.295E-03 0.2725292807 0.0094438275 2292.6746 46 -154.0558194733 0.289E-03 0.2724305840 0.0094421194 2293.7169 47 -154.0558121815 0.283E-03 0.2724132195 0.0094400104 2384.5579 49 -154.0557541573 0.271E-03 0.2720740296 0.0094297618 2419.9629 56 -154.0556140390 0.263E-03 0.2712880734 0.0094043266 2428.8915 58 -154.0556665139 0.254E-03 0.2716845306 0.0094104702 2440.8684 61 -154.0556813582 0.246E-03 0.2717838030 0.0094130652 2472.3490 63 -154.0556706537 0.244E-03 0.2717723601 0.0094095775 2497.1179 69 -154.0556633263 0.231E-03 0.2716970423 0.0094091964 2520.7396 71 -154.0557163879 0.228E-03 0.2719725413 0.0094191614 2564.2347 74 -154.0557519041 0.225E-03 0.2722564901 0.0094225745 2579.9936 77 -154.0557573863 0.220E-03 0.2723856558 0.0094204430 2592.8785 78 -154.0558162954 0.225E-03 0.2727314464 0.0094307146 2612.4559 80 -154.0558116748 0.226E-03 0.2727260568 0.0094293668 2634.9550 84 -154.0558486694 0.226E-03 0.2730512197 0.0094326672 2647.1843 85 -154.0558949584 0.228E-03 0.2733020122 0.0094411665 2684.5078 87 -154.0559597603 0.228E-03 0.2736273293 0.0094542999 2704.6302 89 -154.0560267089 0.226E-03 0.2739499244 0.0094681903 2750.4910 93 -154.0560082939 0.220E-03 0.2738594814 0.0094645729 2754.5996 94 -154.0560164857 0.218E-03 0.2739187923 0.0094657453 2769.8824 98 -154.0560545472 0.210E-03 0.2741586379 0.0094722790 2771.9904 100 -154.0560179663 0.208E-03 0.2739445554 0.0094656608 2777.7476 101 -154.0560670842 0.211E-03 0.2741927916 0.0094754189 2786.6027 103 -154.0560703758 0.207E-03 0.2742105961 0.0094763282 2788.5141 104 -154.0560419597 0.207E-03 0.2740815491 0.0094702821 2807.5203 105 -154.0560232232 0.206E-03 0.2739937387 0.0094662649 2822.9770 109 -154.0560427955 0.201E-03 0.2741419541 0.0094688211 2845.3165 110 -154.0560437346 0.200E-03 0.2741466840 0.0094689122 2879.1035 111 -154.0560563767 0.198E-03 0.2741831108 0.0094721763 2880.9170 114 -154.0560940421 0.196E-03 0.2743981543 0.0094788313 2890.8209 115 -154.0561024688 0.194E-03 0.2744465911 0.0094803441 2912.1843 118 -154.0560768674 0.190E-03 0.2742145078 0.0094783323 2923.6793 122 -154.0560796311 0.184E-03 0.2742209887 0.0094792558 2931.7796 124 -154.0560808047 0.182E-03 0.2742471924 0.0094786537 2985.5576 126 -154.0560657619 0.177E-03 0.2741588759 0.0094758061 2994.5183 127 -154.0560853928 0.176E-03 0.2742678549 0.0094793338 2999.1409 129 -154.0560684872 0.175E-03 0.2741754956 0.0094760679 3007.8341 131 -154.0560456645 0.173E-03 0.2740571486 0.0094717110 3086.8689 142 -154.0561547066 0.166E-03 0.2745733474 0.0094951720 3092.6041 143 -154.0561529078 0.165E-03 0.2745350294 0.0094957520 3154.4158 151 -154.0561302088 0.159E-03 0.2743766795 0.0094924786 3160.2574 152 -154.0561180809 0.159E-03 0.2743131294 0.0094901557 3177.7118 154 -154.0561524438 0.160E-03 0.2745030074 0.0094964278 3206.9233 155 -154.0561489632 0.159E-03 0.2744692002 0.0094960936 3234.1969 159 -154.0561882625 0.157E-03 0.2746978545 0.0095029701 3254.5750 163 -154.0562255872 0.156E-03 0.2748676694 0.0095112317 3262.0389 165 -154.0562434144 0.157E-03 0.2749905402 0.0095134966 3296.2540 169 -154.0562360146 0.155E-03 0.2749692930 0.0095115879 3299.5872 171 -154.0562342468 0.154E-03 0.2749563199 0.0095112634 3345.1291 176 -154.0562007050 0.150E-03 0.2747386918 0.0095061174 3370.9967 181 -154.0561617922 0.146E-03 0.2745625102 0.0094976220 3377.0279 182 -154.0561559935 0.146E-03 0.2745266695 0.0094965714 3389.6013 185 -154.0561663981 0.143E-03 0.2745319616 0.0095000252 3391.9935 187 -154.0561615340 0.142E-03 0.2745246346 0.0094985676 3412.6020 190 -154.0561661509 0.140E-03 0.2745284508 0.0095000620 3419.9211 191 -154.0561588530 0.139E-03 0.2744879846 0.0094988357 3458.2603 193 -154.0561552986 0.138E-03 0.2744791133 0.0094977945 3460.9258 194 -154.0561506528 0.137E-03 0.2744601461 0.0094968025 3464.9589 198 -154.0561885268 0.138E-03 0.2746559408 0.0095041777 3472.7984 201 -154.0561721943 0.136E-03 0.2745392980 0.0095019443 3502.9235 210 -154.0561975770 0.134E-03 0.2746787567 0.0095066723 3515.5603 214 -154.0561944112 0.134E-03 0.2746621708 0.0095059856 3524.0493 215 -154.0561822984 0.134E-03 0.2745924116 0.0095038304 3541.6665 216 -154.0561801093 0.134E-03 0.2745855324 0.0095032816 3545.9732 217 -154.0561813275 0.133E-03 0.2745791472 0.0095038743 3560.3115 218 -154.0561750584 0.133E-03 0.2745579753 0.0095023101 3579.6017 224 -154.0562037613 0.136E-03 0.2746997236 0.0095080306 3605.2766 229 -154.0562208032 0.134E-03 0.2747784180 0.0095117092 3626.7457 231 -154.0562229027 0.133E-03 0.2747836295 0.0095123864 3637.4979 232 -154.0562334113 0.133E-03 0.2748447987 0.0095142735 3643.3505 235 -154.0562253419 0.132E-03 0.2748111907 0.0095124212 3663.1670 237 -154.0562288114 0.132E-03 0.2748434886 0.0095126570 3673.2511 247 -154.0562468092 0.135E-03 0.2749549639 0.0095155584 3694.2166 250 -154.0562367666 0.134E-03 0.2748554722 0.0095149925 3709.6248 251 -154.0562607801 0.134E-03 0.2749905608 0.0095194501 3715.9128 252 -154.0562792514 0.134E-03 0.2750760376 0.0095233819 3720.4333 254 -154.0562757291 0.133E-03 0.2750415575 0.0095232849 3759.3335 264 -154.0562880443 0.132E-03 0.2751047987 0.0095256107 3766.6633 266 -154.0563144486 0.132E-03 0.2752701441 0.0095299852 3774.5632 269 -154.0563218127 0.131E-03 0.2753133546 0.0095314121 3778.1213 271 -154.0563289870 0.130E-03 0.2753569288 0.0095325375 3848.9290 279 -154.0563251787 0.127E-03 0.2753652225 0.0095310307 3851.1647 284 -154.0563563749 0.127E-03 0.2755305273 0.0095370345 3862.1209 293 -154.0563182151 0.124E-03 0.2753184002 0.0095299443 3876.6336 297 -154.0563089372 0.123E-03 0.2752476941 0.0095287973 3913.6660 302 -154.0563122813 0.122E-03 0.2752818125 0.0095290174 3919.7069 305 -154.0563105364 0.121E-03 0.2752848592 0.0095283660 3922.7202 307 -154.0563175477 0.120E-03 0.2753170385 0.0095298761 3959.3953 314 -154.0563303389 0.119E-03 0.2753906752 0.0095320769 3971.5005 319 -154.0563297324 0.117E-03 0.2753891821 0.0095318843 3972.6532 324 -154.0563357699 0.115E-03 0.2754370013 0.0095324964 3980.7655 325 -154.0563388900 0.115E-03 0.2754480869 0.0095332790 3996.4429 331 -154.0563327340 0.113E-03 0.2754256224 0.0095318215 4007.5967 335 -154.0563220797 0.113E-03 0.2753553282 0.0095301488 4025.8162 338 -154.0563117267 0.113E-03 0.2753072236 0.0095279143 4042.9109 346 -154.0563318795 0.112E-03 0.2754325414 0.0095312231 4048.6781 347 -154.0563258508 0.112E-03 0.2753987422 0.0095300779 4061.6519 359 -154.0562952948 0.108E-03 0.2752550417 0.0095235054 4064.0149 360 -154.0562982385 0.108E-03 0.2752746265 0.0095239560 4093.1474 362 -154.0562856687 0.108E-03 0.2752156449 0.0095213193 4109.4123 363 -154.0562890389 0.108E-03 0.2752280739 0.0095221233 4110.9064 369 -154.0562906944 0.107E-03 0.2752458873 0.0095223014 4112.6454 372 -154.0562901357 0.106E-03 0.2752290205 0.0095225412 4126.4398 373 -154.0562899522 0.106E-03 0.2752255453 0.0095225979 4147.1770 380 -154.0563108629 0.102E-03 0.2753017712 0.0095277186 4164.9919 384 -154.0563183170 0.101E-03 0.2753398166 0.0095292474 4173.0702 386 -154.0563214149 0.100E-03 0.2753518534 0.0095299956 4175.3916 389 -154.0563392721 0.100E-03 0.2754648985 0.0095328537 4183.2848 395 -154.0563462742 0.100E-03 0.2754944263 0.0095343892 4208.1960 396 -154.0563511991 0.998E-04 0.2755264944 0.0095351929 4241.4102 420 -154.0563147077 0.938E-04 0.2753517457 0.0095277456 4242.9952 421 -154.0563224357 0.939E-04 0.2753907465 0.0095293547 4260.4333 428 -154.0563016642 0.932E-04 0.2752697869 0.0095257145 4277.5645 430 -154.0563069777 0.930E-04 0.2752873008 0.0095270716 4279.2058 ========== ================= =========== =============== =============== ================= n_d = 16203209 Using pt2-matching weight in selection # PT2 weight 0.8734770 1.144850 # Total weight 0.8734770 1.228410 .. >>>>> [ RES MEM : 11.894524 GB ] [ VIRT MEM : 17.814014 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22128.512828 s ] [ CPU TIME: 1507877.615112 s ] <<<<< .. * Number of generators 11326244 .. >>>>> [ RES MEM : 11.894524 GB ] [ VIRT MEM : 17.814014 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22128.537380 s ] [ CPU TIME: 1507877.639557 s ] <<<<< .. * Number of selectors 11326244 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 0.8430481 1.186172 # Total weight 0.8430481 1.272748 * Correlation ratio 0.9138632120636515 Summary at N_det = 11457399 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.15826663 -154.00635571 # Excit. (au) 0.00000000 0.15191093 # Excit. (eV) 0.00000000 4.13370846 # PT2 -0.04870598 0.00008698 -0.04998497 0.00009119 # rPT2 -0.04826275 0.00008619 -0.04951296 0.00009033 # # E+PT2 -154.20697262 0.00008698 -154.05634068 0.00009119 # E+rPT2 -154.20652938 0.00008619 -154.05586867 0.00009033 # Excit. (au) 0.00000000 0.00012301 0.15063194 0.00012602 # Excit. (eV) 0.00000000 0.00334731 4.09890535 0.00342920 # ============ ============================= ============================= N_det = 11457399 N_states = 2 N_sop = 425804 * State 1 < S^2 > = 4.353370518665513E-012 E = -154.158266631397 Variance = 0.270732599419351 PT norm = 9.583174829171269E-002 PT2 = -4.870598416920254E-002 rPT2 = -4.826275237286388E-002 E+PT2 = -154.206972615566 +/- 8.698204653601411E-005 E+rPT2 = -154.206529383769 +/- 8.619049680361493E-005 * State 2 < S^2 > = 6.049378093083162E-011 E = -154.006355705288 Variance = 0.275479637740157 PT norm = 9.763750611695754E-002 PT2 = -4.998497461558110E-002 rPT2 = -4.951296344525016E-002 E+PT2 = -154.056340679904 +/- 9.118849123707389E-005 E+rPT2 = -154.055868668733 +/- 9.032739274096489E-005 ----- Variational Energy difference (au | eV) Delta E = 0.151910926108599 4.13370846448951 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.150631935662220 4.09890534815266 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.150660715036224 4.09968847511377 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.137739721539 Vee = 148.898644976009 Vecp = 0.000000000000000E+000 T = 154.242256477517 State 2 --------- Vnn = 98.8385716366158 Ven = -555.540764649784 Vee = 148.411395296743 Vecp = 0.000000000000000E+000 T = 154.284442011137 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0529 -154.21459876 -0.0570 -154.21624577 -0.0639 -154.21228337 -0.0708 -154.21273282 -0.0813 -154.21204939 -0.0972 -154.21238971 -0.1248 -154.21186850 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0544 -154.06673153 0.14786723 4.02367381 -0.0589 -154.06290906 0.15333671 4.17250599 -0.0644 -154.06358116 0.14870221 4.04639482 -0.0708 -154.06317696 0.14955586 4.06962395 -0.0804 -154.06254120 0.14950819 4.06832667 -0.0962 -154.06309402 0.14929569 4.06254415 -0.1312 -154.06310014 0.14876835 4.04819469 =========== =================== =================== =================== * Number of unique beta determinants 1573218 * Number of unique alpha determinants 1573218 .. >>>>> [ RES MEM : 16.605343 GB ] [ VIRT MEM : 25.457031 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24891.715448 s ] [ CPU TIME: 1699492.566690 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 27458636 * Number of threads for diagonalization 72 * Memory(Gb) 41.06338967010379 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1574341647 0.000364 0.201E-02 -154.0050544995 0.000681 0.230E-02 2 -154.1661042872 0.000019 0.349E-03 -154.0144430823 0.000041 0.432E-03 3 -154.1664226285 0.000004 0.332E-04 -154.0148302004 0.000009 0.498E-04 4 -154.1664773796 0.000001 0.275E-05 -154.0149002084 0.000002 0.598E-05 5 -154.1664846716 0.000000 0.606E-06 -154.0149122788 0.000000 0.177E-05 6 -154.1664861442 0.000000 0.109E-06 -154.0149161019 0.000000 0.451E-06 7 -154.1664864722 0.000000 0.262E-07 -154.0149172710 0.000000 0.139E-06 8 -154.1664865494 0.000000 0.650E-08 -154.0149176152 0.000000 0.364E-07 9 -154.1664865679 0.000000 0.159E-08 -154.0149177123 0.000000 0.102E-07 10 -154.1664865723 0.000000 0.411E-09 -154.0149177397 0.000000 0.342E-08 11 -154.1664865734 0.000000 0.117E-09 -154.0149177480 0.000000 0.102E-08 12 -154.1664865737 0.000000 0.328E-10 -154.0149177506 0.000000 0.299E-09 13 -154.1664865738 0.000000 0.756E-11 -154.0149177513 0.000000 0.751E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 46.633862 GB ] [ VIRT MEM : 56.711906 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60646.192406 s ] [ CPU TIME: 4168461.320387 s ] <<<<< .. .. >>>>> [ RES MEM : 16.151196 GB ] [ VIRT MEM : 25.000462 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60649.250382 s ] [ CPU TIME: 4168469.056675 s ] <<<<< .. * Energy of state 1 -154.1664865738115 * S^2 of state 1 0.9946456519161663E-11 * Energy of state 2 -154.0149177512927 * S^2 of state 2 0.5309497710381939E-10 * Saved determinants 27458636 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.8430481 1.186172 # Total weight 0.8430481 1.272267 .. >>>>> [ RES MEM : 15.950401 GB ] [ VIRT MEM : 21.884716 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61092.220370 s ] [ CPU TIME: 4173107.161321 s ] <<<<< .. * Number of generators 27183822 .. >>>>> [ RES MEM : 15.950401 GB ] [ VIRT MEM : 21.884716 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61092.279721 s ] [ CPU TIME: 4173111.424091 s ] <<<<< .. * Number of selectors 27183822 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.1664865738115 * PT2 Energy denominator -154.0149177512927 .. >>>>> [ RES MEM : 25.122986 GB ] [ VIRT MEM : 31.076450 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61117.405835 s ] [ CPU TIME: 4174006.420284 s ] <<<<< .. * Number of generators 26778847 .. >>>>> [ RES MEM : 25.122986 GB ] [ VIRT MEM : 31.076450 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61117.461514 s ] [ CPU TIME: 4174006.475772 s ] <<<<< .. * Number of selectors 26778847 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 27008809 * Number of fragmented tasks 5719 * Number of threads for PT2 72 * Memory (Gb) 16.29191721860320 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2075082515 0.153E-02 0.2350011698 0.0075066223 1217.4944 4 -154.2080718473 0.121E-02 0.2380151659 0.0076068992 1454.8364 5 -154.2074903656 0.114E-02 0.2333200925 0.0075488683 1616.1673 6 -154.2070642020 0.110E-02 0.2307375058 0.0074761557 1836.0094 7 -154.2073232462 0.946E-03 0.2322356780 0.0075190031 1995.8574 8 -154.2072817300 0.818E-03 0.2322165921 0.0075089187 2190.7807 9 -154.2072799953 0.701E-03 0.2327774851 0.0074921088 2309.5883 10 -154.2073189655 0.562E-03 0.2335471782 0.0074838008 2386.7063 11 -154.2076669183 0.622E-03 0.2353288212 0.0075505505 2404.7473 12 -154.2077499194 0.581E-03 0.2360299562 0.0075605577 2439.5843 13 -154.2077555918 0.534E-03 0.2360115176 0.0075632578 2445.7511 14 -154.2079478640 0.531E-03 0.2369904296 0.0076004574 2620.1075 15 -154.2076294456 0.565E-03 0.2351590898 0.0075424617 2680.3554 18 -154.2073604100 0.500E-03 0.2336821599 0.0074936459 2702.3143 19 -154.2073683236 0.473E-03 0.2337534402 0.0074932383 2859.1441 20 -154.2075468908 0.478E-03 0.2347661842 0.0075252038 3014.4974 22 -154.2074651358 0.450E-03 0.2340837887 0.0075178108 3068.4511 23 -154.2074055169 0.434E-03 0.2338185191 0.0075049363 3077.2004 24 -154.2075249953 0.426E-03 0.2346774837 0.0075217309 3086.8510 26 -154.2072363049 0.480E-03 0.2328576852 0.0074756538 3100.5584 27 -154.2072909219 0.455E-03 0.2332376058 0.0074831813 3273.8924 28 -154.2073764496 0.433E-03 0.2336973315 0.0074987968 3347.3103 29 -154.2073462841 0.439E-03 0.2334704629 0.0074945708 3387.0566 30 -154.2073402491 0.420E-03 0.2333144240 0.0074965619 3528.6655 32 -154.2073796390 0.406E-03 0.2336441476 0.0075008249 3575.9312 33 -154.2074611343 0.402E-03 0.2341907245 0.0075124673 3688.1470 37 -154.2075929415 0.369E-03 0.2348685653 0.0075384709 3726.7443 39 -154.2075698626 0.346E-03 0.2347627078 0.0075331644 3764.5768 40 -154.2076205402 0.341E-03 0.2350674627 0.0075418775 3892.9432 41 -154.2075666401 0.333E-03 0.2347585865 0.0075323556 3911.8897 43 -154.2076819655 0.329E-03 0.2353110339 0.0075572276 3920.7644 45 -154.2077052732 0.301E-03 0.2354140861 0.0075624732 3943.9423 46 -154.2077306972 0.295E-03 0.2355366307 0.0075679288 3982.1053 48 -154.2077753856 0.294E-03 0.2358459637 0.0075739265 3993.5963 49 -154.2077454158 0.284E-03 0.2356461199 0.0075691004 4009.2679 50 -154.2077144068 0.280E-03 0.2355558657 0.0075612288 4059.8453 51 -154.2077011346 0.275E-03 0.2354458473 0.0075592960 4075.8113 52 -154.2076725936 0.275E-03 0.2353103219 0.0075535142 4106.9927 53 -154.2076559555 0.270E-03 0.2352282098 0.0075504146 4112.2726 54 -154.2076921397 0.270E-03 0.2353903217 0.0075585512 4143.7935 55 -154.2076604390 0.267E-03 0.2351852096 0.0075536674 4147.8182 56 -154.2076794874 0.263E-03 0.2353198667 0.0075563690 4158.2037 58 -154.2077110260 0.258E-03 0.2355730446 0.0075603183 4210.1911 60 -154.2077482634 0.262E-03 0.2357950414 0.0075666736 4262.4146 63 -154.2078128142 0.254E-03 0.2362076033 0.0075768736 4281.4081 67 -154.2078259988 0.236E-03 0.2361882344 0.0075819238 4285.9867 68 -154.2078400612 0.233E-03 0.2362434063 0.0075854038 4310.6689 69 -154.2078359978 0.230E-03 0.2362187493 0.0075846305 4324.1292 70 -154.2078555511 0.227E-03 0.2363075685 0.0075886437 4345.3563 72 -154.2078701632 0.222E-03 0.2364477584 0.0075898403 4358.8979 73 -154.2078530416 0.220E-03 0.2363531565 0.0075865181 4360.9614 74 -154.2078639540 0.218E-03 0.2364499481 0.0075877095 4406.3735 75 -154.2078478394 0.215E-03 0.2364096384 0.0075833445 4433.0830 76 -154.2078683789 0.214E-03 0.2365125981 0.0075873169 4481.0857 77 -154.2078607580 0.211E-03 0.2364443160 0.0075864734 4522.5523 78 -154.2078207214 0.212E-03 0.2362211902 0.0075793900 4527.4954 82 -154.2077434983 0.212E-03 0.2357526700 0.0075663655 4581.8993 84 -154.2077393544 0.207E-03 0.2357877587 0.0075638820 4583.7971 85 -154.2077535516 0.205E-03 0.2358409938 0.0075672045 4622.5657 87 -154.2077030959 0.202E-03 0.2356266957 0.0075560699 4639.0866 91 -154.2077097257 0.194E-03 0.2356270358 0.0075583275 4702.5143 93 -154.2076960123 0.194E-03 0.2355204276 0.0075563241 4717.2124 95 -154.2077176878 0.191E-03 0.2356826863 0.0075592847 4723.2473 96 -154.2076927457 0.191E-03 0.2355199980 0.0075553416 4737.1619 97 -154.2076733634 0.190E-03 0.2354094727 0.0075519297 4772.5985 98 -154.2076770868 0.186E-03 0.2353932319 0.0075540610 4775.3254 100 -154.2076556843 0.184E-03 0.2353219201 0.0075487411 4801.7363 103 -154.2076412309 0.181E-03 0.2352113000 0.0075467381 4828.5864 104 -154.2076166278 0.180E-03 0.2350778417 0.0075422684 4894.0786 105 -154.2076217761 0.179E-03 0.2351229836 0.0075427698 4911.5036 109 -154.2076707036 0.179E-03 0.2354255941 0.0075508059 4918.4783 111 -154.2076702047 0.177E-03 0.2354210475 0.0075506931 4953.4334 113 -154.2077269911 0.179E-03 0.2357584583 0.0075604065 4977.4499 114 -154.2077200946 0.177E-03 0.2357000211 0.0075596660 5051.6123 120 -154.2076105381 0.173E-03 0.2350100871 0.0075415972 5055.6932 123 -154.2075883629 0.172E-03 0.2348984336 0.0075371791 5077.9383 124 -154.2075794365 0.170E-03 0.2348213699 0.0075362947 5156.9156 128 -154.2076115927 0.166E-03 0.2349811384 0.0075426156 5183.9574 131 -154.2076018428 0.164E-03 0.2349419906 0.0075404952 5185.1743 132 -154.2075944929 0.163E-03 0.2349139120 0.0075388063 5212.7995 134 -154.2076010613 0.162E-03 0.2349151690 0.0075407686 5224.1070 135 -154.2076241380 0.162E-03 0.2350116027 0.0075461307 5229.3127 136 -154.2076234851 0.161E-03 0.2350185943 0.0075457715 5259.7275 137 -154.2076380427 0.160E-03 0.2350858627 0.0075489099 5262.1491 138 -154.2076174981 0.160E-03 0.2349510517 0.0075457406 5283.2527 139 -154.2075904605 0.159E-03 0.2347447913 0.0075421687 5296.7911 140 -154.2076029640 0.158E-03 0.2348066721 0.0075447045 5305.0226 141 -154.2076107992 0.157E-03 0.2348679222 0.0075456478 5313.3893 142 -154.2076207862 0.157E-03 0.2349351243 0.0075471112 5333.5594 143 -154.2076215552 0.155E-03 0.2349440639 0.0075472037 5372.4748 145 -154.2075975798 0.155E-03 0.2347926704 0.0075431877 5385.9714 148 -154.2076362141 0.153E-03 0.2350695303 0.0075485953 5387.3817 149 -154.2076460367 0.153E-03 0.2351322192 0.0075502100 5422.6163 151 -154.2076357877 0.151E-03 0.2350901660 0.0075479604 5440.4112 152 -154.2076205640 0.150E-03 0.2350112487 0.0075448956 5451.3995 154 -154.2076297194 0.150E-03 0.2350684768 0.0075463589 5521.4146 157 -154.2076130775 0.148E-03 0.2349579752 0.0075438962 5537.4133 159 -154.2076214261 0.148E-03 0.2349640744 0.0075466439 5569.9004 162 -154.2076033003 0.146E-03 0.2348902038 0.0075425576 5596.4095 165 -154.2076401607 0.145E-03 0.2350884710 0.0075493784 5626.8993 170 -154.2076475367 0.139E-03 0.2351552879 0.0075503189 5684.5856 172 -154.2076380368 0.140E-03 0.2350832028 0.0075492018 5698.4985 173 -154.2076530141 0.140E-03 0.2351602681 0.0075520696 5753.8251 175 -154.2076318485 0.139E-03 0.2350099629 0.0075490944 5766.3766 181 -154.2076017377 0.137E-03 0.2348397114 0.0075436826 5779.6742 182 -154.2076042949 0.136E-03 0.2348502762 0.0075442041 5826.1214 186 -154.2076047878 0.134E-03 0.2348852440 0.0075434973 5846.0394 189 -154.2076192087 0.131E-03 0.2349499622 0.0075465577 5861.0814 191 -154.2076328675 0.130E-03 0.2350311278 0.0075489523 5892.5588 193 -154.2076228169 0.129E-03 0.2349822231 0.0075468922 5914.0836 196 -154.2076078089 0.131E-03 0.2348901550 0.0075443441 5924.9859 197 -154.2076309600 0.132E-03 0.2350013035 0.0075491322 5940.6323 201 -154.2075892021 0.133E-03 0.2347527073 0.0075421426 5961.9499 203 -154.2075730990 0.133E-03 0.2346570156 0.0075392092 6002.6039 207 -154.2075638942 0.130E-03 0.2346630301 0.0075359304 6053.8637 213 -154.2075885090 0.129E-03 0.2347848259 0.0075408772 6085.8725 216 -154.2076079969 0.130E-03 0.2348995404 0.0075441967 6100.1496 218 -154.2076024184 0.129E-03 0.2348899321 0.0075425910 6118.8486 224 -154.2076072726 0.127E-03 0.2348907339 0.0075443814 6159.4980 226 -154.2075999974 0.126E-03 0.2348356011 0.0075433329 6181.7517 230 -154.2075980637 0.123E-03 0.2348120958 0.0075435103 6195.0684 231 -154.2075945141 0.122E-03 0.2347928659 0.0075428798 6225.8315 239 -154.2075778561 0.119E-03 0.2346790178 0.0075404037 6228.1164 241 -154.2076042928 0.118E-03 0.2348403882 0.0075449468 6253.4927 244 -154.2076141272 0.116E-03 0.2348996105 0.0075465733 6271.4789 245 -154.2076218336 0.116E-03 0.2349388877 0.0075481324 6316.4840 253 -154.2076223393 0.114E-03 0.2349947224 0.0075467350 6330.9450 255 -154.2076260342 0.113E-03 0.2350082018 0.0075475728 6348.2378 258 -154.2076102093 0.112E-03 0.2349241675 0.0075446118 6367.5741 263 -154.2076133455 0.112E-03 0.2349650812 0.0075446342 6397.5315 264 -154.2076067512 0.112E-03 0.2349282594 0.0075434293 6421.6679 267 -154.2075947534 0.111E-03 0.2348674168 0.0075410670 6459.9976 272 -154.2075851071 0.108E-03 0.2348000388 0.0075396780 6467.6981 275 -154.2075690737 0.107E-03 0.2347022394 0.0075369635 6523.1886 277 -154.2075675712 0.107E-03 0.2346979377 0.0075366187 6528.1425 284 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-154.2076162593 0.950E-04 0.2349273028 0.0075468463 6918.6040 357 -154.2076168539 0.940E-04 0.2349225947 0.0075470760 6922.5220 359 -154.2076055384 0.938E-04 0.2348536594 0.0075451426 6952.7333 360 -154.2076111549 0.937E-04 0.2348890503 0.0075460248 6965.8179 364 -154.2076111787 0.937E-04 0.2348870790 0.0075460379 6982.6400 371 -154.2076442673 0.927E-04 0.2350908424 0.0075515327 7005.8966 372 -154.2076471967 0.925E-04 0.2351123240 0.0075519247 7018.5440 373 -154.2076598871 0.931E-04 0.2351907456 0.0075540799 7037.6444 379 -154.2076752729 0.931E-04 0.2352759288 0.0075570230 7074.4344 394 -154.2076590812 0.905E-04 0.2351844025 0.0075539438 7117.4470 398 -154.2076520965 0.900E-04 0.2351494403 0.0075525569 7123.1032 404 -154.2076593623 0.888E-04 0.2351793522 0.0075541549 7143.1467 406 -154.2076669412 0.888E-04 0.2352203004 0.0075555565 7164.0124 416 -154.2076563251 0.880E-04 0.2351592604 0.0075537097 7172.9943 420 -154.2076395294 0.878E-04 0.2350704881 0.0075505412 7192.7480 423 -154.2076499695 0.875E-04 0.2351310879 0.0075523432 7236.6223 432 -154.2076749886 0.873E-04 0.2352823286 0.0075566642 7254.1658 437 -154.2076653095 0.868E-04 0.2352384273 0.0075546219 7289.5647 450 -154.2076643823 0.851E-04 0.2352008302 0.0075553562 7298.2850 454 -154.2076642288 0.847E-04 0.2352084081 0.0075551092 7345.9149 459 -154.2076872650 0.848E-04 0.2353520031 0.0075589761 7347.9506 463 -154.2076884284 0.843E-04 0.2353653360 0.0075590360 7351.8926 473 -154.2076661095 0.832E-04 0.2352525636 0.0075546970 7363.3899 474 -154.2076680176 0.823E-04 0.2352794981 0.0075545446 7395.3488 475 -154.2076713117 0.822E-04 0.2352987674 0.0075551032 7467.8661 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 28.143829 GB ] [ VIRT MEM : 41.239231 GB ] <<<<< .. .. >>>>> [ WALL TIME: 68695.538788 s ] [ CPU TIME: 4703391.650359 s ] <<<<< .. * Number of generators 26875975 .. >>>>> [ RES MEM : 28.143829 GB ] [ VIRT MEM : 41.239231 GB ] <<<<< .. .. >>>>> [ WALL TIME: 68695.594518 s ] [ CPU TIME: 4703391.705897 s ] <<<<< .. * Number of selectors 26875975 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 27153236 * Number of fragmented tasks 7272 * Number of threads for PT2 72 * Memory (Gb) 16.29671870265156 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0570939369 0.249E-02 0.2365248621 0.0078902399 1348.1138 4 -154.0568842150 0.165E-02 0.2359476052 0.0078352906 1570.4260 5 -154.0576705434 0.150E-02 0.2398461113 0.0080031330 1910.6268 6 -154.0574975319 0.128E-02 0.2397648136 0.0079455577 2059.9530 7 -154.0576584306 0.105E-02 0.2403201194 0.0079851976 2269.6259 8 -154.0578104775 0.920E-03 0.2413949962 0.0080087958 2480.1760 9 -154.0575203817 0.864E-03 0.2395405757 0.0079651464 2593.7288 10 -154.0574858896 0.694E-03 0.2389092792 0.0079728571 2632.1049 11 -154.0573930183 0.633E-03 0.2383760660 0.0079586482 2737.2268 12 -154.0574967032 0.585E-03 0.2392921178 0.0079650502 2793.9827 14 -154.0571307082 0.567E-03 0.2376325275 0.0078844824 2967.5809 15 -154.0569081157 0.574E-03 0.2363808917 0.0078428205 3091.5858 18 -154.0566630262 0.517E-03 0.2350955548 0.0077934949 3104.8788 19 -154.0567807236 0.511E-03 0.2357316449 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-154.0575040346 0.129E-03 0.2408334382 0.0079152371 7725.3059 253 -154.0575118496 0.128E-03 0.2408802720 0.0079166227 7758.3293 258 -154.0575396679 0.126E-03 0.2410506266 0.0079212789 7765.4186 259 -154.0575313731 0.126E-03 0.2410090278 0.0079195816 7814.8538 264 -154.0575297245 0.126E-03 0.2410168041 0.0079187551 7829.3546 265 -154.0575216683 0.126E-03 0.2409672379 0.0079173977 7897.4218 268 -154.0575350650 0.125E-03 0.2410252670 0.0079201770 7900.7980 270 -154.0575332990 0.124E-03 0.2410136003 0.0079198775 7973.6049 275 -154.0575468727 0.123E-03 0.2410916018 0.0079222738 7975.5070 282 -154.0575247933 0.120E-03 0.2409224815 0.0079195339 7977.0778 284 -154.0575239253 0.119E-03 0.2409200500 0.0079193549 8017.9657 287 -154.0575123155 0.118E-03 0.2408632498 0.0079169187 8022.6025 290 -154.0574964059 0.118E-03 0.2407835445 0.0079137476 8044.7287 292 -154.0575020358 0.118E-03 0.2408280462 0.0079144811 8055.8380 293 -154.0575069658 0.117E-03 0.2408640330 0.0079152142 8079.0179 294 -154.0575117387 0.117E-03 0.2408833863 0.0079162867 8085.4788 296 -154.0575077874 0.116E-03 0.2408556645 0.0079157203 8093.0000 297 -154.0575148899 0.116E-03 0.2409002572 0.0079169505 8097.9073 298 -154.0575201856 0.116E-03 0.2409273660 0.0079180509 8103.6579 300 -154.0575245995 0.115E-03 0.2409695250 0.0079184038 8129.8248 303 -154.0575472293 0.114E-03 0.2411023936 0.0079223910 8139.1599 305 -154.0575429416 0.113E-03 0.2410966049 0.0079211313 8160.2538 307 -154.0575436024 0.113E-03 0.2410982436 0.0079214262 8172.6049 310 -154.0575447701 0.113E-03 0.2410988183 0.0079217215 8270.6980 319 -154.0575477945 0.111E-03 0.2411358315 0.0079214920 8280.7918 320 -154.0575410025 0.111E-03 0.2411061668 0.0079200010 8311.0211 325 -154.0575289294 0.110E-03 0.2410294639 0.0079179666 8337.2308 329 -154.0575366608 0.109E-03 0.2410501011 0.0079200669 8357.3956 331 -154.0575302850 0.109E-03 0.2410020049 0.0079192319 8406.4578 343 -154.0575225525 0.108E-03 0.2409350216 0.0079185714 8447.4235 347 -154.0575106358 0.107E-03 0.2408399627 0.0079171307 8463.3955 351 -154.0575101275 0.106E-03 0.2408557403 0.0079165943 8472.3288 352 -154.0575151073 0.106E-03 0.2408794263 0.0079176887 8516.9909 357 -154.0574951783 0.106E-03 0.2407574483 0.0079143980 8522.3479 362 -154.0574897200 0.105E-03 0.2407389224 0.0079130155 8529.7523 367 -154.0574751317 0.104E-03 0.2406535082 0.0079103994 8551.2348 369 -154.0574752622 0.104E-03 0.2406515521 0.0079104841 8642.8792 379 -154.0574461794 0.103E-03 0.2404968804 0.0079049264 8647.3668 380 -154.0574366722 0.103E-03 0.2404397351 0.0079032991 8652.2341 384 -154.0574476199 0.103E-03 0.2404996281 0.0079052839 8660.1889 385 -154.0574465867 0.102E-03 0.2404985638 0.0079049827 8687.8415 387 -154.0574416452 0.102E-03 0.2404742426 0.0079040054 8693.0414 388 -154.0574390471 0.102E-03 0.2404609498 0.0079034665 8708.5538 394 -154.0574203703 0.101E-03 0.2403578274 0.0078999403 8739.9307 398 -154.0574070957 0.101E-03 0.2402930497 0.0078973207 8756.9857 402 -154.0574025980 0.100E-03 0.2402573661 0.0078967511 8766.4192 404 -154.0573949393 0.100E-03 0.2402135468 0.0078953786 8772.5642 405 -154.0573913861 0.999E-04 0.2401988405 0.0078945765 8793.3019 407 -154.0573845911 0.100E-03 0.2401639032 0.0078932078 8802.8520 411 -154.0573792575 0.997E-04 0.2401238928 0.0078924719 8860.6725 421 -154.0573910817 0.971E-04 0.2401831621 0.0078948708 8868.6280 422 -154.0573942688 0.969E-04 0.2401942385 0.0078956271 8869.8019 423 -154.0573927790 0.967E-04 0.2401852497 0.0078953846 8899.5940 430 -154.0573911192 0.955E-04 0.2401635098 0.0078953925 8903.2258 431 -154.0573921682 0.953E-04 0.2401715270 0.0078955222 8909.5559 432 -154.0573844557 0.954E-04 0.2401236383 0.0078942436 8918.0778 437 -154.0573858413 0.946E-04 0.2401217868 0.0078947178 8957.2688 440 -154.0573860828 0.940E-04 0.2401234987 0.0078947813 9026.8077 454 -154.0573912110 0.917E-04 0.2401849277 0.0078946396 9053.5058 466 -154.0573947108 0.910E-04 0.2401958593 0.0078954682 9061.0089 468 -154.0573913165 0.912E-04 0.2401737401 0.0078949081 9062.9489 473 -154.0573999596 0.911E-04 0.2402219706 0.0078964544 9110.9944 474 -154.0574013738 0.909E-04 0.2402317195 0.0078966667 9149.7668 489 -154.0574419349 0.903E-04 0.2404720152 0.0079037447 9176.6344 490 -154.0574442391 0.901E-04 0.2404817584 0.0079042688 9199.8974 495 -154.0574387420 0.894E-04 0.2404416531 0.0079035017 9218.9798 511 -154.0574188559 0.876E-04 0.2403218362 0.0079000756 9262.9204 525 -154.0574310741 0.853E-04 0.2403858150 0.0079024265 9291.2898 533 -154.0574073037 0.850E-04 0.2402483140 0.0078981605 9302.9398 534 -154.0574076852 0.848E-04 0.2402543976 0.0078981277 9375.0034 ========== ================= =========== =============== =============== ================= n_d = 38832375 Using pt2-matching weight in selection # PT2 weight 0.8430481 1.186172 # Total weight 0.8430481 1.272267 .. >>>>> [ RES MEM : 27.465153 GB ] [ VIRT MEM : 37.288342 GB ] <<<<< .. .. >>>>> [ WALL TIME: 78202.762632 s ] [ CPU TIME: 5370406.059965 s ] <<<<< .. * Number of generators 27183822 .. >>>>> [ RES MEM : 27.465153 GB ] [ VIRT MEM : 37.288342 GB ] <<<<< .. .. >>>>> [ WALL TIME: 78202.821216 s ] [ CPU TIME: 5370406.118357 s ] <<<<< .. * Number of selectors 27183822 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 0.8459184 1.182147 # Total weight 0.8459184 1.267950 * Correlation ratio 0.9271484011296354 Summary at N_det = 27458636 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.16648657 -154.01491775 # Excit. (au) 0.00000000 0.15156882 # Excit. (eV) 0.00000000 4.12439935 # PT2 -0.04118894 0.00007836 -0.04249474 0.00008310 # rPT2 -0.04088000 0.00007777 -0.04216174 0.00008244 # # E+PT2 -154.20767552 0.00007836 -154.05741249 0.00008310 # E+rPT2 -154.20736658 0.00007777 -154.05707949 0.00008244 # Excit. (au) 0.00000000 0.00011082 0.15026302 0.00011422 # Excit. (eV) 0.00000000 0.00301551 4.08886675 0.00310796 # ============ ============================= ============================= N_det = 27458636 N_states = 2 N_sop = 998992 * State 1 < S^2 > = 9.946456519161663E-012 E = -154.166486573811 Variance = 0.235265073272963 PT norm = 8.693204110402904E-002 PT2 = -4.118894157955409E-002 rPT2 = -4.088000404000450E-002 E+PT2 = -154.207675515391 +/- 7.836018231131907E-005 E+rPT2 = -154.207366577851 +/- 7.777244198603882E-005 * State 2 < S^2 > = 5.309497710381939E-011 E = -154.014917751293 Variance = 0.240314708327115 PT norm = 8.887134156337827E-002 PT2 = -4.249474012013098E-002 rPT2 = -4.216174181982732E-002 E+PT2 = -154.057412491413 +/- 8.309558199039026E-005 E+rPT2 = -154.057079493113 +/- 8.244442640060859E-005 ----- Variational Energy difference (au | eV) Delta E = 0.151568822518755 4.12439934801385 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.150263023978178 4.08886674599257 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.150287084738920 4.08952147289663 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.132520810193 Vee = 148.870610344069 Vecp = 0.000000000000000E+000 T = 154.256852255696 State 2 --------- Vnn = 98.8385716366158 Ven = -555.556928217690 Vee = 148.397901691920 Vecp = 0.000000000000000E+000 T = 154.305537137862 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0483 -154.21200232 -0.0529 -154.21281309 -0.0570 -154.21394314 -0.0639 -154.21257686 -0.0708 -154.21277459 -0.0813 -154.21227845 -0.0972 -154.21246777 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0495 -154.06402398 0.14797834 4.02669722 -0.0544 -154.06490897 0.14790412 4.02467771 -0.0589 -154.06378083 0.15016231 4.08612621 -0.0644 -154.06388889 0.14868797 4.04600743 -0.0708 -154.06355990 0.14921468 4.06033988 -0.0804 -154.06300864 0.14926982 4.06184015 -0.0962 -154.06327288 0.14919489 4.05980144 =========== =================== =================== =================== * Number of unique beta determinants 2797541 * Number of unique alpha determinants 2797541 .. >>>>> [ RES MEM : 35.692059 GB ] [ VIRT MEM : 46.725445 GB ] <<<<< .. .. >>>>> [ WALL TIME: 92606.548048 s ] [ CPU TIME: 6362882.355433 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 65012535 * Number of threads for diagonalization 72 * Memory(Gb) 94.48433635383844 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1644383775 0.000893 0.254E-02 -154.0113932201 0.001684 0.328E-02 2 -154.1753134293 0.000047 0.567E-03 -154.0243382421 0.000121 0.691E-03 3 -154.1758260159 0.000009 0.454E-04 -154.0250541493 0.000024 0.838E-04 4 -154.1759118823 0.000001 0.446E-05 -154.0251757484 0.000005 0.114E-04 5 -154.1759236702 0.000000 0.965E-06 -154.0251985531 0.000001 0.306E-05 6 -154.1759261195 0.000000 0.201E-06 -154.0252051128 0.000000 0.815E-06 7 -154.1759267220 0.000000 0.593E-07 -154.0252072517 0.000000 0.237E-06 8 -154.1759268959 0.000000 0.190E-07 -154.0252079238 0.000000 0.782E-07 9 -154.1759269503 0.000000 0.617E-08 -154.0252081495 0.000000 0.297E-07 10 -154.1759269676 0.000000 0.167E-08 -154.0252082313 0.000000 0.102E-07 11 -154.1759269726 0.000000 0.441E-09 -154.0252082608 0.000000 0.347E-08 12 -154.1759269739 0.000000 0.122E-09 -154.0252082706 0.000000 0.110E-08 13 -154.1759269742 0.000000 0.306E-10 -154.0252082737 0.000000 0.323E-09 14 -154.1759269743 0.000000 0.695E-11 -154.0252082746 0.000000 0.913E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 110.290775 GB ] [ VIRT MEM : 121.321163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 294287.915700 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 35.211910 GB ] [ VIRT MEM : 46.240578 GB ] <<<<< .. .. >>>>> [ WALL TIME: 294296.587084 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -154.1759269743258 * S^2 of state 1 0.1111217588844387E-10 * Energy of state 2 -154.0252082745923 * S^2 of state 2 0.2410784010299168E-09 * Saved determinants 65012535 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.8459184 1.182147 # Total weight 0.8459184 1.268371 .. >>>>> [ RES MEM : 34.476463 GB ] [ VIRT MEM : 40.391544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 295349.028845 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 64371362 .. >>>>> [ RES MEM : 34.476463 GB ] [ VIRT MEM : 40.391544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 295349.168469 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 64371362 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.1759269743258 * PT2 Energy denominator -154.0252082745923 .. >>>>> [ RES MEM : 56.387882 GB ] [ VIRT MEM : 62.389431 GB ] <<<<< .. .. >>>>> [ WALL TIME: 295412.064088 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 63393748 .. >>>>> [ RES MEM : 56.387882 GB ] [ VIRT MEM : 62.389431 GB ] <<<<< .. .. >>>>> [ WALL TIME: 295412.195325 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 63393748 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 63624999 * Number of fragmented tasks 5892 * Number of threads for PT2 72 * Memory (Gb) 26.01585270449519 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2069373132 0.468E-03 0.1830715644 0.0054982691 82149.3490 4 -154.2074641140 0.633E-03 0.1867745587 0.0055726849 ********** 5 -154.2073855533 0.512E-03 0.1860508643 0.0055654556 ********** 6 -154.2069884835 0.618E-03 0.1840587888 0.0054991799 ********** 7 -154.2078025118 0.977E-03 0.1891128963 0.0056326727 ********** 8 -154.2077031328 0.829E-03 0.1882623734 0.0056226397 ********** 9 -154.2078615512 0.759E-03 0.1890875172 0.0056519967 ********** 10 -154.2078295222 0.689E-03 0.1889078808 0.0056463259 ********** 11 -154.2080034019 0.605E-03 0.1898608527 0.0056788078 ********** 12 -154.2083492392 0.684E-03 0.1917741384 0.0057422076 ********** 13 -154.2085450435 0.660E-03 0.1931060745 0.0057713003 ********** 14 -154.2087327007 0.639E-03 0.1943784009 0.0057990043 ********** 15 -154.2083835772 0.661E-03 0.1922795107 0.0057395201 ********** 16 -154.2084641720 0.623E-03 0.1927502454 0.0057533470 ********** 17 -154.2085772211 0.593E-03 0.1935550526 0.0057694482 ********** 18 -154.2085700278 0.559E-03 0.1934743759 0.0057693942 ********** 19 -154.2085055470 0.532E-03 0.1931324101 0.0057572823 ********** 20 -154.2086248784 0.521E-03 0.1938524425 0.0057775859 ********** 21 -154.2087957011 0.525E-03 0.1950485826 0.0058025380 ********** 22 -154.2088926919 0.515E-03 0.1955468098 0.0058216441 ********** 23 -154.2088554368 0.493E-03 0.1953025592 0.0058158765 ********** 24 -154.2089217241 0.476E-03 0.1957196569 0.0058266011 ********** 25 -154.2089400593 0.457E-03 0.1957543315 0.0058318093 ********** 26 -154.2089993481 0.443E-03 0.1960144198 0.0058450750 ********** 27 -154.2088862606 0.433E-03 0.1954425888 0.0058229239 ********** 28 -154.2089260480 0.419E-03 0.1956066296 0.0058312487 ********** 29 -154.2089345486 0.411E-03 0.1958360054 0.0058280083 ********** 30 -154.2090934494 0.417E-03 0.1966785203 0.0058575760 ********** 31 -154.2092010349 0.421E-03 0.1972149170 0.0058790424 ********** 32 -154.2092021835 0.407E-03 0.1972109596 0.0058791350 ********** 33 -154.2092265028 0.396E-03 0.1973924512 0.0058823394 ********** 34 -154.2091241840 0.397E-03 0.1968159827 0.0058636342 ********** 35 -154.2090739511 0.388E-03 0.1965452468 0.0058538940 ********** 36 -154.2090346136 0.379E-03 0.1962839123 0.0058477433 ********** 37 -154.2089959131 0.370E-03 0.1960103014 0.0058424481 ********** 38 -154.2089513584 0.363E-03 0.1957316373 0.0058349669 ********** 39 -154.2088431534 0.350E-03 0.1950321772 0.0058177485 ********** 40 -154.2089042295 0.347E-03 0.1953057558 0.0058308781 ********** 41 -154.2088605965 0.345E-03 0.1950129120 0.0058250142 ********** 42 -154.2088694975 0.330E-03 0.1950730064 0.0058262656 ********** 43 -154.2087810241 0.334E-03 0.1945151422 0.0058116845 ********** 44 -154.2087857632 0.323E-03 0.1945626745 0.0058117342 ********** 45 -154.2087979322 0.312E-03 0.1947080757 0.0058113154 ********** 46 -154.2088837976 0.317E-03 0.1952696164 0.0058250328 ********** 47 -154.2089058362 0.310E-03 0.1953462035 0.0058304104 ********** 48 -154.2088055700 0.320E-03 0.1947534478 0.0058129399 ********** 49 -154.2088095418 0.316E-03 0.1947462335 0.0058146458 ********** 50 -154.2088575655 0.313E-03 0.1950423121 0.0058222482 ********** 51 -154.2087824945 0.316E-03 0.1946061852 0.0058089225 ********** 52 -154.2088150491 0.308E-03 0.1947577248 0.0058155470 ********** 53 -154.2087970532 0.301E-03 0.1945602165 0.0058152437 ********** 54 -154.2087662274 0.297E-03 0.1943584636 0.0058106021 ********** 55 -154.2087745966 0.292E-03 0.1943992763 0.0058123061 ********** 56 -154.2087626232 0.287E-03 0.1943153339 0.0058105226 ********** 57 -154.2088285629 0.290E-03 0.1947803374 0.0058203127 ********** 58 -154.2088331124 0.281E-03 0.1947798292 0.0058219441 ********** 59 -154.2088249804 0.277E-03 0.1946730665 0.0058221656 ********** 60 -154.2088525124 0.273E-03 0.1948498840 0.0058263621 ********** 61 -154.2089222446 0.278E-03 0.1952744007 0.0058383190 ********** 62 -154.2089208169 0.278E-03 0.1952686601 0.0058376196 ********** 63 -154.2088876384 0.276E-03 0.1950608827 0.0058322268 ********** 64 -154.2088279974 0.278E-03 0.1946991330 0.0058221407 ********** 65 -154.2088685126 0.276E-03 0.1949734509 0.0058282416 ********** 66 -154.2089024220 0.274E-03 0.1951299239 0.0058354989 ********** 67 -154.2089151986 0.271E-03 0.1952571553 0.0058365585 ********** 68 -154.2089274211 0.267E-03 0.1953607848 0.0058378118 ********** 69 -154.2089409754 0.263E-03 0.1954428732 0.0058400601 ********** 70 -154.2089306217 0.260E-03 0.1953744444 0.0058383308 ********** 71 -154.2089442025 0.257E-03 0.1954700953 0.0058404124 ********** 72 -154.2090078474 0.261E-03 0.1958477457 0.0058513079 ********** 73 -154.2090365167 0.254E-03 0.1960489385 0.0058556111 ********** 74 -154.2090247623 0.251E-03 0.1959881789 0.0058536914 ********** 75 -154.2089945906 0.250E-03 0.1958197465 0.0058480713 ********** 76 -154.2089605594 0.248E-03 0.1956115561 0.0058422565 ********** 77 -154.2089616461 0.244E-03 0.1956461911 0.0058417500 ********** 78 -154.2089858099 0.242E-03 0.1957384224 0.0058475693 ********** 79 -154.2090073582 0.240E-03 0.1958427372 0.0058519869 ********** 80 -154.2090190822 0.238E-03 0.1959403253 0.0058530905 ********** 81 -154.2089957277 0.236E-03 0.1957894520 0.0058493233 ********** 82 -154.2090232572 0.236E-03 0.1959206133 0.0058546277 ********** 83 -154.2090072461 0.234E-03 0.1957971998 0.0058525458 ********** 84 -154.2090202429 0.232E-03 0.1958505781 0.0058555967 ********** 85 -154.2090039599 0.229E-03 0.1957413911 0.0058530978 ********** 86 -154.2090061944 0.227E-03 0.1957357108 0.0058537840 ********** 87 -154.2090027737 0.224E-03 0.1957320307 0.0058526352 ********** 88 -154.2089539857 0.222E-03 0.1954572492 0.0058440750 ********** 89 -154.2089926424 0.223E-03 0.1956641902 0.0058511742 ********** 91 -154.2090415899 0.221E-03 0.1959608807 0.0058598985 ********** 92 -154.2090726589 0.220E-03 0.1961537342 0.0058650248 ********** 93 -154.2090866496 0.218E-03 0.1962247928 0.0058678730 ********** 94 -154.2090774101 0.216E-03 0.1961833571 0.0058659316 ********** 95 -154.2090949156 0.214E-03 0.1963053024 0.0058684935 ********** 96 -154.2091101586 0.212E-03 0.1964578949 0.0058690932 ********** 97 -154.2091080284 0.210E-03 0.1964689122 0.0058682667 ********** 98 -154.2090644518 0.212E-03 0.1962209963 0.0058604515 ********** 99 -154.2090424539 0.211E-03 0.1960849327 0.0058566064 ********** 100 -154.2090213938 0.210E-03 0.1959776890 0.0058524106 ********** 101 -154.2090190656 0.208E-03 0.1959656636 0.0058519575 ********** 102 -154.2089846175 0.209E-03 0.1957541978 0.0058463337 ********** 103 -154.2090094356 0.207E-03 0.1959155496 0.0058502540 ********** 104 -154.2089924677 0.206E-03 0.1957942187 0.0058477585 ********** 105 -154.2090179531 0.205E-03 0.1959491917 0.0058520410 ********** 107 -154.2090188166 0.202E-03 0.1959238682 0.0058530311 ********** 108 -154.2090285711 0.201E-03 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