Date: 20/11/2020 09:57:49 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : imidazole.localized Task server running : tcp://172.28.1.10:41279 * mo_num 90 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.010902 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.031686 s ] [ CPU TIME: 2.103822 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.010902 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.064414 s ] [ CPU TIME: 4.193089 s ] <<<<< .. * N_int 2 MO map initialized: 8386560 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.090738 s ] [ CPU TIME: 5.967050 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.092849 s ] [ CPU TIME: 6.111636 s ] <<<<< .. AO map initialized : 10399080 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011333 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.100163 s ] [ CPU TIME: 6.599292 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011368 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.103735 s ] [ CPU TIME: 6.837252 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011406 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.108898 s ] [ CPU TIME: 7.150045 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011444 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.113027 s ] [ CPU TIME: 7.401082 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.011620 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.118160 s ] [ CPU TIME: 7.751934 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.011620 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.119420 s ] [ CPU TIME: 7.839893 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.013084 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.246204 s ] [ CPU TIME: 15.343073 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.013222 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.263119 s ] [ CPU TIME: 16.426490 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.013248 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.266489 s ] [ CPU TIME: 16.647741 s ] <<<<< .. .. >>>>> [ RES MEM : 0.013260 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.269271 s ] [ CPU TIME: 16.832434 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.220470 1.090138 0.000000 C 6.000000 -0.807622 -0.859083 0.000000 C 6.000000 0.551194 -1.021351 0.000000 N 7.000000 -1.007266 0.502268 0.000000 N 7.000000 1.186497 0.201529 0.000000 H 1.000000 0.346620 2.157711 0.000000 H 1.000000 -1.891812 0.974232 0.000000 H 1.000000 -1.621208 -1.558740 0.000000 H 1.000000 1.104255 -1.942086 0.000000 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 67.8052654266357 MB Number of AO integrals : 5515596 cpu time : 260.813991000000 s wall time : 4.08943486213684 s ( x 63.7775144470005 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.087742 GB ] [ VIRT MEM : 5.138550 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.230323 s ] [ CPU TIME: 269.054766 s ] <<<<< .. Buffers : 25.31765 MB / core 75.78947 % in 2.66024112701416 s 1.370620727539062E-002 MB 97.89474 % in 3.86409592628479 s 92.9922790527344 MB Molecular integrals provided: Size of MO map 92.9769439697266 MB Number of MO integrals: 4854997 cpu time : 289.190521000000 s wall time : 4.33101105690002 s ( x 66.7720578868694 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.640179 GB ] [ VIRT MEM : 5.765827 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.542593 s ] [ CPU TIME: 558.019380 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.640179 GB ] [ VIRT MEM : 5.765827 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.582268 s ] [ CPU TIME: 560.790308 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 83886080 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 1.265297 GB ] [ VIRT MEM : 6.391319 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.077384 s ] [ CPU TIME: 571.846536 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 1.265297 GB ] [ VIRT MEM : 6.391319 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.077989 s ] [ CPU TIME: 571.846992 s ] <<<<< .. .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 3.765373 GB ] [ VIRT MEM : 8.891811 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.488032 s ] [ CPU TIME: 575.236481 s ] <<<<< .. .. >>>>> [ RES MEM : 3.765472 GB ] [ VIRT MEM : 8.891811 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.595474 s ] [ CPU TIME: 578.915165 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 3.765472 GB ] [ VIRT MEM : 8.891811 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.596221 s ] [ CPU TIME: 578.968075 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 3.766151 GB ] [ VIRT MEM : 11.392303 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.597521 s ] [ CPU TIME: 579.052862 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 3.778275 GB ] [ VIRT MEM : 11.404045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.600026 s ] [ CPU TIME: 579.226645 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 3.778275 GB ] [ VIRT MEM : 11.404045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.600797 s ] [ CPU TIME: 579.281167 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 3.778275 GB ] [ VIRT MEM : 11.404045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.613214 s ] [ CPU TIME: 580.148670 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 3.778275 GB ] [ VIRT MEM : 11.404045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.613975 s ] [ CPU TIME: 580.202183 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 4.402225 GB ] [ VIRT MEM : 13.289917 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.034328 s ] [ CPU TIME: 606.024808 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 4.402225 GB ] [ VIRT MEM : 13.289917 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.093463 s ] [ CPU TIME: 606.981942 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 4.406288 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.129789 s ] [ CPU TIME: 609.397368 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 4.406288 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.131165 s ] [ CPU TIME: 609.494332 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 4.406902 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.167353 s ] [ CPU TIME: 611.280186 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 4.406902 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.203155 s ] [ CPU TIME: 613.815599 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 4.407074 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.304020 s ] [ CPU TIME: 620.958855 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 4.407074 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.304792 s ] [ CPU TIME: 621.013708 s ] <<<<< .. .. >>>>> [ RES MEM : 4.407074 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.342501 s ] [ CPU TIME: 623.684029 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 4.407074 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.343321 s ] [ CPU TIME: 623.742003 s ] <<<<< .. .. >>>>> [ RES MEM : 4.407074 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.343676 s ] [ CPU TIME: 623.767355 s ] <<<<< .. * Nuclear repulsion energy 163.5043497210638 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 4.407074 GB ] [ VIRT MEM : 13.356136 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.354294 s ] [ CPU TIME: 624.518912 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 9.094604 GB ] [ VIRT MEM : 18.046097 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.495208 s ] [ CPU TIME: 642.339173 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 9.094604 GB ] [ VIRT MEM : 18.046097 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.495846 s ] [ CPU TIME: 642.339645 s ] <<<<< .. * Target maximum memory (GB) 2000 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 9.094604 GB ] [ VIRT MEM : 18.046097 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.508394 s ] [ CPU TIME: 642.340468 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 9.094803 GB ] [ VIRT MEM : 18.046097 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.646996 s ] [ CPU TIME: 642.385966 s ] <<<<< .. * Energy of state 1 -224.8337148795770 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 9.095078 GB ] [ VIRT MEM : 23.048321 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.578550 s ] [ CPU TIME: 673.720531 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 9.095078 GB ] [ VIRT MEM : 23.048321 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.579426 s ] [ CPU TIME: 673.783357 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 9.095268 GB ] [ VIRT MEM : 26.174305 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.580453 s ] [ CPU TIME: 673.856777 s ] <<<<< .. .. >>>>> [ RES MEM : 9.095268 GB ] [ VIRT MEM : 26.174305 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.580831 s ] [ CPU TIME: 673.884009 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 9.095268 GB ] [ VIRT MEM : 26.174305 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.581217 s ] [ CPU TIME: 673.911713 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.8337148795770 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of virtual MOs 0 * Number of active MOs 85 Active MOs: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 9.098747 GB ] [ VIRT MEM : 33.051861 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27.642559 s ] [ CPU TIME: 694.325365 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 9.098507 GB ] [ VIRT MEM : 33.051861 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.066439 s ] [ CPU TIME: 704.531667 s ] <<<<< .. .. >>>>> [ RES MEM : 9.098507 GB ] [ VIRT MEM : 33.051861 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.055496 s ] [ CPU TIME: 735.498854 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 5 * Number of unique beta determinants 5 * Number of unique alpha determinants 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.098537 GB ] [ VIRT MEM : 33.051868 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.112305 s ] [ CPU TIME: 736.914091 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio -0.2980210545343277E-02 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.83371488 # PT2 -0.65357914 0.00000000 # rPT2 -0.55255433 0.00000000 # # E+PT2 -225.48729402 0.00000000 # E+rPT2 -225.38626921 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -224.833714879577 Variance = 2.45991773880260 PT norm = 0.427589004575029 PT2 = -0.653579140248988 rPT2 = -0.552554329844908 E+PT2 = -225.487294019826 +/- 0.000000000000000E+000 E+rPT2 = -225.386269209422 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 9.098537 GB ] [ VIRT MEM : 33.051868 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.114460 s ] [ CPU TIME: 737.064329 s ] <<<<< .. Energy components ================= Vnn : Nucleus-Nucleus potential energy Ven : Electron-Nucleus potential energy Vee : Electron-Electron potential energy Vecp : Potential energy of the pseudo-potentials T : Electronic kinetic energy State 1 --------- Vnn = 163.504349721064 Ven = -852.872371231275 Vee = 239.798854713357 Vecp = 0.000000000000000E+000 T = 224.735451917278 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 9.098572 GB ] [ VIRT MEM : 33.051868 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.178658 s ] [ CPU TIME: 741.489870 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 9.098572 GB ] [ VIRT MEM : 33.051868 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.181944 s ] [ CPU TIME: 741.713195 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 9.098572 GB ] [ VIRT MEM : 33.051868 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.185226 s ] [ CPU TIME: 741.935487 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 9.098812 GB ] [ VIRT MEM : 33.051868 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36.334149 s ] [ CPU TIME: 797.916834 s ] <<<<< .. * Energy of state 1 -224.8651471012429 * S^2 of state 1 0.000000000000000 * Saved determinants 5 -------------------------------------------------------------------------------- * Number of unique beta determinants 5 * Number of unique alpha determinants 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.098988 GB ] [ VIRT MEM : 33.051868 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.544534 s ] [ CPU TIME: 815.011805 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 9.098988 GB ] [ VIRT MEM : 33.051868 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.544949 s ] [ CPU TIME: 815.042122 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.8651471012429 .. >>>>> [ RES MEM : 12.536400 GB ] [ VIRT MEM : 36.490845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.301558 s ] [ CPU TIME: 847.175490 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 12.536400 GB ] [ VIRT MEM : 36.490845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.301882 s ] [ CPU TIME: 847.175758 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 5 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4436166398227215E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 4 -225.4798215924 0.00 2.3514493216 0.1697086963 0.2992 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.536583 GB ] [ VIRT MEM : 36.490845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.850047 s ] [ CPU TIME: 894.722602 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 12.536583 GB ] [ VIRT MEM : 36.490845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.850337 s ] [ CPU TIME: 894.722838 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5364891575676817E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.86514710 # PT2 -0.61467449 0.00000000 # rPT2 -0.52549365 0.00000000 # # E+PT2 -225.47982159 0.00000000 # E+rPT2 -225.39064075 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -224.865147101243 Variance = 2.35144932157354 PT norm = 0.411957153481255 PT2 = -0.614674491120553 rPT2 = -0.525493649027812 E+PT2 = -225.479821592363 +/- 0.000000000000000E+000 E+rPT2 = -225.390640750271 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.908006805869 Vee = 239.750162718737 Vecp = 0.000000000000000E+000 T = 224.788347264825 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5526 -225.47553207 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 12.536591 GB ] [ VIRT MEM : 36.490845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60.038637 s ] [ CPU TIME: 943.428430 s ] <<<<< .. * Energy of state 1 -224.8988588369707 * S^2 of state 1 0.000000000000000 * Saved determinants 10 -------------------------------------------------------------------------------- * Number of unique beta determinants 10 * Number of unique alpha determinants 10 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.536766 GB ] [ VIRT MEM : 36.490883 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62.693406 s ] [ CPU TIME: 970.094498 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 12.536766 GB ] [ VIRT MEM : 36.490883 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62.693804 s ] [ CPU TIME: 970.123350 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.8988588369707 .. >>>>> [ RES MEM : 12.536766 GB ] [ VIRT MEM : 36.490883 GB ] <<<<< .. .. >>>>> [ WALL TIME: 65.346855 s ] [ CPU TIME: 1000.149787 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 12.536766 GB ] [ VIRT MEM : 36.490883 GB ] <<<<< .. .. >>>>> [ WALL TIME: 65.347150 s ] [ CPU TIME: 1000.150028 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 10 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4490318521857261E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 9 -225.4771898244 0.00 2.2404939601 0.1581433066 0.3289 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.536793 GB ] [ VIRT MEM : 36.490883 GB ] <<<<< .. .. >>>>> [ WALL TIME: 74.394752 s ] [ CPU TIME: 1048.312905 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 12.536793 GB ] [ VIRT MEM : 36.490883 GB ] <<<<< .. .. >>>>> [ WALL TIME: 74.395055 s ] [ CPU TIME: 1048.313154 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1128199367056228 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.89885884 # PT2 -0.57833099 0.00000000 # rPT2 -0.49936047 0.00000000 # # E+PT2 -225.47718982 0.00000000 # E+rPT2 -225.39821931 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -224.898858836971 Variance = 2.24049396005385 PT norm = 0.397672360913612 PT2 = -0.578330987420815 rPT2 = -0.499360471288618 E+PT2 = -225.477189824392 +/- 0.000000000000000E+000 E+rPT2 = -225.398219308259 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.950940327713 Vee = 239.704511335199 Vecp = 0.000000000000000E+000 T = 224.843220434479 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5255 -225.54303263 -0.5526 -225.50963614 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 12.536793 GB ] [ VIRT MEM : 36.490883 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80.544779 s ] [ CPU TIME: 1108.014636 s ] <<<<< .. * Energy of state 1 -224.9276984684508 * S^2 of state 1 0.7346514043979692E-02 * Saved determinants 20 -------------------------------------------------------------------------------- * Number of unique beta determinants 16 * Number of unique alpha determinants 16 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.536903 GB ] [ VIRT MEM : 36.490925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82.346717 s ] [ CPU TIME: 1125.611717 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 12.536903 GB ] [ VIRT MEM : 36.490925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82.347062 s ] [ CPU TIME: 1125.636625 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9276984684508 .. >>>>> [ RES MEM : 12.536903 GB ] [ VIRT MEM : 36.490925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85.351659 s ] [ CPU TIME: 1155.638342 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 12.536903 GB ] [ VIRT MEM : 36.490925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85.351962 s ] [ CPU TIME: 1155.638590 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 20 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4598622769117355E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 19 -225.4746895564 0.00 2.1735638534 0.1452398814 0.3280 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.537342 GB ] [ VIRT MEM : 36.490925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 94.860258 s ] [ CPU TIME: 1205.366055 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 12.537342 GB ] [ VIRT MEM : 36.490925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 94.860552 s ] [ CPU TIME: 1205.366295 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1620135464755402 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.92769847 # PT2 -0.54699109 0.00000000 # rPT2 -0.47762141 0.00000000 # # E+PT2 -225.47468956 0.00000000 # E+rPT2 -225.40531988 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 7.346514043979692E-003 E = -224.927698468451 Variance = 2.17356385336308 PT norm = 0.381103504901980 PT2 = -0.546991087989530 rPT2 = -0.477621410893987 E+PT2 = -225.474689556440 +/- 0.000000000000000E+000 E+rPT2 = -225.405319879345 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.964523820364 Vee = 239.657944724017 Vecp = 0.000000000000000E+000 T = 224.874530906832 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4994 -225.56132408 -0.5255 -225.55135118 -0.5526 -225.52683191 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 12.537746 GB ] [ VIRT MEM : 36.490925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 101.714662 s ] [ CPU TIME: 1311.329326 s ] <<<<< .. * Energy of state 1 -224.9575842908357 * S^2 of state 1 0.7158738308333165E-02 * Saved determinants 40 -------------------------------------------------------------------------------- * Number of unique beta determinants 34 * Number of unique alpha determinants 34 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.537895 GB ] [ VIRT MEM : 36.490986 GB ] <<<<< .. .. >>>>> [ WALL TIME: 103.583336 s ] [ CPU TIME: 1343.147133 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 12.537895 GB ] [ VIRT MEM : 36.490986 GB ] <<<<< .. .. >>>>> [ WALL TIME: 103.583715 s ] [ CPU TIME: 1343.174932 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9575842908357 .. >>>>> [ RES MEM : 12.537895 GB ] [ VIRT MEM : 36.490986 GB ] <<<<< .. .. >>>>> [ WALL TIME: 106.618861 s ] [ CPU TIME: 1386.416176 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 12.537895 GB ] [ VIRT MEM : 36.490986 GB ] <<<<< .. .. >>>>> [ WALL TIME: 106.619152 s ] [ CPU TIME: 1386.416412 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 40 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4815231263637543E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 39 -225.4755413415 0.00 2.0804889146 0.1363109180 0.4356 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.537941 GB ] [ VIRT MEM : 36.490986 GB ] <<<<< .. .. >>>>> [ WALL TIME: 116.144299 s ] [ CPU TIME: 1455.755194 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 12.537941 GB ] [ VIRT MEM : 36.490986 GB ] <<<<< .. .. >>>>> [ WALL TIME: 116.144593 s ] [ CPU TIME: 1455.755435 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2114477639735934 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.95758429 # PT2 -0.51795705 0.00000000 # rPT2 -0.45582335 0.00000000 # # E+PT2 -225.47554134 0.00000000 # E+rPT2 -225.41340764 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 7.158738308333165E-003 E = -224.957584290836 Variance = 2.08048891458621 PT norm = 0.369203084986273 PT2 = -0.517957050666115 rPT2 = -0.455823351230712 E+PT2 = -225.475541341502 +/- 0.000000000000000E+000 E+rPT2 = -225.413407642066 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.929669458827 Vee = 239.581359995288 Vecp = 0.000000000000000E+000 T = 224.886375451640 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4776 -225.58253238 -0.4994 -225.57226959 -0.5255 -225.56149071 -0.5526 -225.54123485 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 12.538544 GB ] [ VIRT MEM : 36.502869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 122.169649 s ] [ CPU TIME: 1530.973021 s ] <<<<< .. * Energy of state 1 -224.9919323363877 * S^2 of state 1 0.5037521320882483E-02 * Saved determinants 80 -------------------------------------------------------------------------------- * Number of unique beta determinants 48 * Number of unique alpha determinants 47 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.538799 GB ] [ VIRT MEM : 36.503052 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.082987 s ] [ CPU TIME: 1562.853190 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 12.538799 GB ] [ VIRT MEM : 36.503052 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.083379 s ] [ CPU TIME: 1562.881942 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9919323363877 .. >>>>> [ RES MEM : 12.538799 GB ] [ VIRT MEM : 36.503052 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.127561 s ] [ CPU TIME: 1606.237485 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 12.538799 GB ] [ VIRT MEM : 36.503052 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.127865 s ] [ CPU TIME: 1606.237732 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 80 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.5248448252677918E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 78 -225.4740526468 0.00 1.9801292590 0.1244308372 0.6508 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.540504 GB ] [ VIRT MEM : 36.503052 GB ] <<<<< .. .. >>>>> [ WALL TIME: 141.085688 s ] [ CPU TIME: 1697.315015 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 12.540504 GB ] [ VIRT MEM : 36.503052 GB ] <<<<< .. .. >>>>> [ WALL TIME: 141.085986 s ] [ CPU TIME: 1697.315262 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2674933709616463 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.99193234 # PT2 -0.48212031 0.00000000 # rPT2 -0.42876831 0.00000000 # # E+PT2 -225.47405265 0.00000000 # E+rPT2 -225.42070065 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 5.037521320882483E-003 E = -224.991932336388 Variance = 1.98012925903704 PT norm = 0.352747554480420 PT2 = -0.482120310418398 rPT2 = -0.428768310572498 E+PT2 = -225.474052646806 +/- 0.000000000000000E+000 E+rPT2 = -225.420700646960 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.936746179783 Vee = 239.520721994491 Vecp = 0.000000000000000E+000 T = 224.919742127841 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4558 -225.53628020 -0.4776 -225.55528750 -0.4994 -225.55940953 -0.5255 -225.55708392 -0.5526 -225.54462564 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 12.542969 GB ] [ VIRT MEM : 36.503120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 147.088154 s ] [ CPU TIME: 1772.858677 s ] <<<<< .. * Energy of state 1 -225.0345756146842 * S^2 of state 1 0.1037118781986443E-01 * Saved determinants 160 -------------------------------------------------------------------------------- * Number of unique beta determinants 85 * Number of unique alpha determinants 85 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.543106 GB ] [ VIRT MEM : 36.503120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 148.962950 s ] [ CPU TIME: 1804.742877 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 12.543106 GB ] [ VIRT MEM : 36.503120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 148.963335 s ] [ CPU TIME: 1804.771102 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.0345756146842 .. >>>>> [ RES MEM : 12.543106 GB ] [ VIRT MEM : 36.503120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 152.007535 s ] [ CPU TIME: 1848.083584 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 12.543106 GB ] [ VIRT MEM : 36.503120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 152.007839 s ] [ CPU TIME: 1848.083822 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 160 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.6114882230758667E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 143 -225.4686157877 0.347E-02 1.8243316857 0.1097604164 1.0015 154 -225.4727477526 0.00 1.8426193867 0.1106795654 1.0386 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.543537 GB ] [ VIRT MEM : 36.503120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 162.116130 s ] [ CPU TIME: 1963.616196 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 12.543537 GB ] [ VIRT MEM : 36.503120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 162.116423 s ] [ CPU TIME: 1963.616434 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3355395391446007 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.03457561 # PT2 -0.43817214 0.00000000 # rPT2 -0.39450815 0.00000000 # # E+PT2 -225.47274775 0.00000000 # E+rPT2 -225.42908376 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 1.037118781986443E-002 E = -225.034575614684 Variance = 1.84261938674588 PT norm = 0.332685385029669 PT2 = -0.438172137900502 rPT2 = -0.394508147575247 E+PT2 = -225.472747752585 +/- 0.000000000000000E+000 E+rPT2 = -225.429083762259 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.968423959844 Vee = 239.467420216643 Vecp = 0.000000000000000E+000 T = 224.962078407453 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4288 -225.52561592 -0.4558 -225.52986693 -0.4776 -225.54085893 -0.4994 -225.54675110 -0.5255 -225.54850977 -0.5526 -225.54224361 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 12.548851 GB ] [ VIRT MEM : 36.507191 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168.144283 s ] [ CPU TIME: 2041.370936 s ] <<<<< .. * Energy of state 1 -225.0838724942038 * S^2 of state 1 0.1896210483832488E-01 * Saved determinants 320 -------------------------------------------------------------------------------- * Number of unique beta determinants 130 * Number of unique alpha determinants 130 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.548882 GB ] [ VIRT MEM : 36.507191 GB ] <<<<< .. .. >>>>> [ WALL TIME: 170.012115 s ] [ CPU TIME: 2073.116825 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 12.548882 GB ] [ VIRT MEM : 36.507191 GB ] <<<<< .. .. >>>>> [ WALL TIME: 170.012497 s ] [ CPU TIME: 2073.144917 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.0838724942038 .. >>>>> [ RES MEM : 12.548882 GB ] [ VIRT MEM : 36.507191 GB ] <<<<< .. .. >>>>> [ WALL TIME: 173.019118 s ] [ CPU TIME: 2116.238304 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 12.548882 GB ] [ VIRT MEM : 36.507191 GB ] <<<<< .. .. >>>>> [ WALL TIME: 173.019408 s ] [ CPU TIME: 2116.238539 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 320 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7847750186920166E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 152 -225.4683710969 0.369E-02 1.6519014299 0.0945827720 1.0025 313 -225.4744476013 0.00 1.7078618972 0.0951123634 1.6265 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.548950 GB ] [ VIRT MEM : 36.507191 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.340964 s ] [ CPU TIME: 2268.957022 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 12.548950 GB ] [ VIRT MEM : 36.507191 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.341286 s ] [ CPU TIME: 2268.957289 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4106553227291674 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.08387249 # PT2 -0.39057511 0.00000000 # rPT2 -0.35665300 0.00000000 # # E+PT2 -225.47444760 0.00000000 # E+rPT2 -225.44052549 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 1.896210483832488E-002 E = -225.083872494204 Variance = 1.70786189715580 PT norm = 0.308402923783710 PT2 = -0.390575107050678 rPT2 = -0.356652997541412 E+PT2 = -225.474447601254 +/- 0.000000000000000E+000 E+rPT2 = -225.440525491745 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.007633654939 Vee = 239.410128568234 Vecp = 0.000000000000000E+000 T = 225.009282871438 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3945 -225.54832396 -0.4288 -225.53841352 -0.4558 -225.53674364 -0.4776 -225.54132895 -0.4994 -225.54473986 -0.5255 -225.54623857 -0.5526 -225.54245529 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 12.560268 GB ] [ VIRT MEM : 36.644077 GB ] <<<<< .. .. >>>>> [ WALL TIME: 191.763310 s ] [ CPU TIME: 2341.832135 s ] <<<<< .. * Energy of state 1 -225.1421589564268 * S^2 of state 1 0.1990426121189908E-01 * Saved determinants 640 -------------------------------------------------------------------------------- * Number of unique beta determinants 204 * Number of unique alpha determinants 205 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.560276 GB ] [ VIRT MEM : 36.644077 GB ] <<<<< .. .. >>>>> [ WALL TIME: 193.268917 s ] [ CPU TIME: 2366.287131 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 12.560276 GB ] [ VIRT MEM : 36.644077 GB ] <<<<< .. .. >>>>> [ WALL TIME: 193.269306 s ] [ CPU TIME: 2366.315691 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.1421589564268 .. >>>>> [ RES MEM : 12.560276 GB ] [ VIRT MEM : 36.644077 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195.938027 s ] [ CPU TIME: 2403.328326 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 12.560276 GB ] [ VIRT MEM : 36.644077 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195.938319 s ] [ CPU TIME: 2403.328563 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 640 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1131348609924316E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.3893426424 0.891E-01 1.1917741622 0.0572846185 1.1012 387 -225.4769962970 0.376E-02 1.5287844840 0.0790598281 2.1085 629 -225.4789850518 0.00 1.5298499101 0.0796967876 3.0871 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.558006 GB ] [ VIRT MEM : 36.640167 GB ] <<<<< .. .. >>>>> [ WALL TIME: 207.858171 s ] [ CPU TIME: 2657.555272 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 12.558006 GB ] [ VIRT MEM : 36.640167 GB ] <<<<< .. .. >>>>> [ WALL TIME: 207.858466 s ] [ CPU TIME: 2657.555514 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4958293131506614 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.14215896 # PT2 -0.33682610 0.00000000 # rPT2 -0.31196360 0.00000000 # # E+PT2 -225.47898505 0.00000000 # E+rPT2 -225.45412256 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 1.990426121189908E-002 E = -225.142158956427 Variance = 1.52984991014733 PT norm = 0.282306194776938 PT2 = -0.336826095400088 rPT2 = -0.311963598730211 E+PT2 = -225.478985051827 +/- 0.000000000000000E+000 E+rPT2 = -225.454122555157 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.003104752463 Vee = 239.319724458239 Vecp = 0.000000000000000E+000 T = 225.036871616733 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3567 -225.54903967 -0.3945 -225.54874859 -0.4288 -225.54368467 -0.4558 -225.54155892 -0.4776 -225.54342429 -0.4994 -225.54521399 -0.5255 -225.54610772 =========== =================== * Number of unique alpha determinants 345 * Number of unique beta determinants 345 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 12.558067 GB ] [ VIRT MEM : 36.640167 GB ] <<<<< .. .. >>>>> [ WALL TIME: 213.236900 s ] [ CPU TIME: 2729.810893 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 12.558067 GB ] [ VIRT MEM : 36.640167 GB ] <<<<< .. .. >>>>> [ WALL TIME: 213.238096 s ] [ CPU TIME: 2729.879951 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 12.558067 GB ] [ VIRT MEM : 36.640167 GB ] <<<<< .. .. >>>>> [ WALL TIME: 213.239318 s ] [ CPU TIME: 2729.967306 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 12.558067 GB ] [ VIRT MEM : 36.640167 GB ] <<<<< .. .. >>>>> [ WALL TIME: 213.240144 s ] [ CPU TIME: 2730.026352 s ] <<<<< .. .. >>>>> [ RES MEM : 12.558067 GB ] [ VIRT MEM : 36.640167 GB ] <<<<< .. .. >>>>> [ WALL TIME: 213.240499 s ] [ CPU TIME: 2730.052032 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1280 * Number of threads for diagonalization 72 * Memory(Gb) 0.2841301262378693E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.1423169925 0.019909 0.147E-01 2 -225.2011452193 0.017931 0.223E-03 3 -225.2019155638 0.017937 0.172E-04 4 -225.2019598614 0.018077 0.652E-05 5 -225.2019657177 0.018048 0.371E-06 6 -225.2019668377 0.018067 0.245E-07 7 -225.2019669428 0.018070 0.159E-08 8 -225.2019669491 0.018067 0.662E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 12.559933 GB ] [ VIRT MEM : 36.673798 GB ] <<<<< .. .. >>>>> [ WALL TIME: 213.296571 s ] [ CPU TIME: 2734.049197 s ] <<<<< .. .. >>>>> [ RES MEM : 12.559933 GB ] [ VIRT MEM : 36.673798 GB ] <<<<< .. .. >>>>> [ WALL TIME: 213.296983 s ] [ CPU TIME: 2734.079026 s ] <<<<< .. * Energy of state 1 -225.2019669491464 * S^2 of state 1 0.1806723081336670E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.560169 GB ] [ VIRT MEM : 36.673798 GB ] <<<<< .. .. >>>>> [ WALL TIME: 214.825098 s ] [ CPU TIME: 2759.408055 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 12.560169 GB ] [ VIRT MEM : 36.673798 GB ] <<<<< .. .. >>>>> [ WALL TIME: 214.825486 s ] [ CPU TIME: 2759.436505 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 49 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.2019669491464 .. >>>>> [ RES MEM : 12.560169 GB ] [ VIRT MEM : 36.673798 GB ] <<<<< .. .. >>>>> [ WALL TIME: 217.494674 s ] [ CPU TIME: 2796.354857 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 12.560169 GB ] [ VIRT MEM : 36.673798 GB ] <<<<< .. .. >>>>> [ WALL TIME: 217.494978 s ] [ CPU TIME: 2796.355108 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 49 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1824638843536377E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.4848757367 0.256E-03 1.3436325212 0.0646703649 1.8254 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.558525 GB ] [ VIRT MEM : 36.670734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 229.267546 s ] [ CPU TIME: 2994.239810 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 12.558525 GB ] [ VIRT MEM : 36.670734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 229.267855 s ] [ CPU TIME: 2994.240065 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 49 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5797434642038354 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.20196695 # PT2 -0.28294328 0.00020111 # rPT2 -0.26575607 0.00018889 # # E+PT2 -225.48491023 0.00020111 # E+rPT2 -225.46772302 0.00018889 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 1.806723081336670E-002 E = -225.201966949146 Variance = 1.34379269706683 PT norm = 0.254308569629459 PT2 = -0.282943276515935 rPT2 = -0.265756074170064 E+PT2 = -225.484910225662 +/- 2.011056354727064E-004 E+rPT2 = -225.467723023316 +/- 1.888896065487262E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.996389139929 Vee = 239.225688440194 Vecp = 0.000000000000000E+000 T = 225.064384029525 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3120 -225.54594420 -0.3567 -225.54730721 -0.3945 -225.54768703 -0.4288 -225.54506446 -0.4558 -225.54353145 -0.4776 -225.54443333 -0.4994 -225.54547524 =========== =================== * Number of unique alpha determinants 610 * Number of unique beta determinants 610 .. >>>>> [ RES MEM : 12.558647 GB ] [ VIRT MEM : 36.670734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 235.374682 s ] [ CPU TIME: 3069.965885 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2560 * Number of threads for diagonalization 72 * Memory(Gb) 0.5321692675352097E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.2022002937 0.017950 0.146E-01 2 -225.2590027022 0.016120 0.247E-03 3 -225.2600024926 0.016444 0.223E-04 4 -225.2600588349 0.016433 0.403E-05 5 -225.2600640233 0.016469 0.442E-06 6 -225.2600646744 0.016453 0.176E-07 7 -225.2600647363 0.016451 0.180E-08 8 -225.2600647432 0.016450 0.179E-09 9 -225.2600647439 0.016451 0.140E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 12.561974 GB ] [ VIRT MEM : 36.826515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 235.425233 s ] [ CPU TIME: 3073.586491 s ] <<<<< .. .. >>>>> [ RES MEM : 12.561974 GB ] [ VIRT MEM : 36.826515 GB ] <<<<< .. .. >>>>> [ WALL TIME: 235.425637 s ] [ CPU TIME: 3073.615890 s ] <<<<< .. * Energy of state 1 -225.2600647438995 * S^2 of state 1 0.1645050608000482E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.562267 GB ] [ VIRT MEM : 36.826759 GB ] <<<<< .. .. >>>>> [ WALL TIME: 237.438722 s ] [ CPU TIME: 3112.814120 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 12.562267 GB ] [ VIRT MEM : 36.826759 GB ] <<<<< .. .. >>>>> [ WALL TIME: 237.439123 s ] [ CPU TIME: 3112.843238 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 64 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.2600647438995 .. >>>>> [ RES MEM : 12.562267 GB ] [ VIRT MEM : 36.826759 GB ] <<<<< .. .. >>>>> [ WALL TIME: 240.473001 s ] [ CPU TIME: 3156.133089 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 12.562267 GB ] [ VIRT MEM : 36.826759 GB ] <<<<< .. .. >>>>> [ WALL TIME: 240.473299 s ] [ CPU TIME: 3156.133332 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 64 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3210977911949157E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.4951088649 0.702E-03 1.1901578803 0.0508820759 3.1814 14 -225.4950620175 0.171E-03 1.1903720264 0.0508690552 4.1941 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.576885 GB ] [ VIRT MEM : 36.854130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 253.711019 s ] [ CPU TIME: 3513.282268 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 12.576885 GB ] [ VIRT MEM : 36.854130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 253.711318 s ] [ CPU TIME: 3513.282513 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 64 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6550775808659576 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.26006474 # PT2 -0.23499924 0.00012717 # rPT2 -0.22362438 0.00012102 # # E+PT2 -225.49506399 0.00012717 # E+rPT2 -225.48368913 0.00012102 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 1.645050608000482E-002 E = -225.260064743900 Variance = 1.19059901733371 PT norm = 0.225534739506636 PT2 = -0.234999244267925 rPT2 = -0.223624384501114 E+PT2 = -225.495063988167 +/- 1.271730376239005E-004 E+rPT2 = -225.483689128401 +/- 1.210173775340238E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.008940921264 Vee = 239.150237190256 Vecp = 0.000000000000000E+000 T = 225.094289266045 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2658 -225.56843319 -0.3120 -225.55773983 -0.3567 -225.55444975 -0.3945 -225.55292576 -0.4288 -225.55024977 -0.4558 -225.54847447 -0.4776 -225.54851846 =========== =================== * Number of unique alpha determinants 1087 * Number of unique beta determinants 1087 .. >>>>> [ RES MEM : 12.577148 GB ] [ VIRT MEM : 36.854130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 259.562594 s ] [ CPU TIME: 3589.598085 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5120 * Number of threads for diagonalization 72 * Memory(Gb) 0.1012590527534485E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.2600719646 0.016451 0.140E-01 2 -225.3164896593 0.014103 0.320E-03 3 -225.3176220294 0.014437 0.470E-04 4 -225.3176944621 0.014325 0.805E-05 5 -225.3177051573 0.014373 0.383E-06 6 -225.3177064014 0.014389 0.331E-07 7 -225.3177065294 0.014395 0.348E-08 8 -225.3177065437 0.014395 0.424E-09 9 -225.3177065455 0.014395 0.560E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 12.583820 GB ] [ VIRT MEM : 37.030849 GB ] <<<<< .. .. >>>>> [ WALL TIME: 259.653298 s ] [ CPU TIME: 3596.101749 s ] <<<<< .. .. >>>>> [ RES MEM : 12.582355 GB ] [ VIRT MEM : 37.026943 GB ] <<<<< .. .. >>>>> [ WALL TIME: 259.653960 s ] [ CPU TIME: 3596.149800 s ] <<<<< .. * Energy of state 1 -225.3177065454964 * S^2 of state 1 0.1439477694845645E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.582592 GB ] [ VIRT MEM : 37.027184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 261.316350 s ] [ CPU TIME: 3625.631838 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 12.582592 GB ] [ VIRT MEM : 37.027184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 261.316748 s ] [ CPU TIME: 3625.660625 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 80 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.3177065454964 .. >>>>> [ RES MEM : 12.583347 GB ] [ VIRT MEM : 37.027184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 263.976211 s ] [ CPU TIME: 3662.600693 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 12.583347 GB ] [ VIRT MEM : 37.027184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 263.976515 s ] [ CPU TIME: 3662.600943 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 80 * pt2_n_tasks_max 1 * Number of tasks 5120 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.5983614325523377E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5086810945 0.525E-03 1.0475032104 0.0384560312 6.3600 23 -225.5086765945 0.111E-03 1.0478651136 0.0384504489 7.4249 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.627731 GB ] [ VIRT MEM : 37.061424 GB ] <<<<< .. .. >>>>> [ WALL TIME: 281.731215 s ] [ CPU TIME: 4281.297745 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 12.627731 GB ] [ VIRT MEM : 37.061424 GB ] <<<<< .. .. >>>>> [ WALL TIME: 281.731525 s ] [ CPU TIME: 4281.298001 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 80 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7240222268694189 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.31770655 # PT2 -0.19092723 0.00010617 # rPT2 -0.18385876 0.00010224 # # E+PT2 -225.50863377 0.00010617 # E+rPT2 -225.50156531 0.00010224 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 1.439477694845645E-002 E = -225.317706545496 Variance = 1.04750225768055 PT norm = 0.196074157429486 PT2 = -0.190927228589679 rPT2 = -0.183858764557923 E+PT2 = -225.508633774086 +/- 1.061688107182345E-004 E+rPT2 = -225.501565310054 +/- 1.022382533776208E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.133893006189 Vee = 239.148247128098 Vecp = 0.000000000000000E+000 T = 225.163589611532 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2236 -225.58421692 -0.2658 -225.57698347 -0.3120 -225.56790739 -0.3567 -225.56306404 -0.3945 -225.56031321 -0.4288 -225.55730805 -0.4558 -225.55519192 =========== =================== * Number of unique alpha determinants 2010 * Number of unique beta determinants 2010 .. >>>>> [ RES MEM : 12.628372 GB ] [ VIRT MEM : 37.061424 GB ] <<<<< .. .. >>>>> [ WALL TIME: 287.829455 s ] [ CPU TIME: 4357.688389 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10240 * Number of threads for diagonalization 72 * Memory(Gb) 0.1964275166392326E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.3177165816 0.014396 0.115E-01 2 -225.3658166541 0.011017 0.274E-03 3 -225.3668694973 0.011444 0.371E-04 4 -225.3669439489 0.011423 0.782E-05 5 -225.3669556094 0.011467 0.865E-06 6 -225.3669579104 0.011477 0.788E-07 7 -225.3669582232 0.011481 0.952E-08 8 -225.3669582637 0.011481 0.131E-08 9 -225.3669582693 0.011481 0.166E-09 10 -225.3669582700 0.011481 0.183E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 12.644966 GB ] [ VIRT MEM : 37.261089 GB ] <<<<< .. .. >>>>> [ WALL TIME: 288.054644 s ] [ CPU TIME: 4373.847697 s ] <<<<< .. .. >>>>> [ RES MEM : 12.641804 GB ] [ VIRT MEM : 37.256500 GB ] <<<<< .. .. >>>>> [ WALL TIME: 288.055567 s ] [ CPU TIME: 4373.914572 s ] <<<<< .. * Energy of state 1 -225.3669582700429 * S^2 of state 1 0.1148123089107854E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.637417 GB ] [ VIRT MEM : 37.250088 GB ] <<<<< .. .. >>>>> [ WALL TIME: 290.256462 s ] [ CPU TIME: 4414.169820 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 12.637417 GB ] [ VIRT MEM : 37.250088 GB ] <<<<< .. .. >>>>> [ WALL TIME: 290.256892 s ] [ CPU TIME: 4414.200340 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 92 * pt2_n_tasks_max 2 * PT2 Energy denominator -225.3669582700429 .. >>>>> [ RES MEM : 12.640362 GB ] [ VIRT MEM : 37.253525 GB ] <<<<< .. .. >>>>> [ WALL TIME: 293.310663 s ] [ CPU TIME: 4457.587575 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 12.640362 GB ] [ VIRT MEM : 37.253525 GB ] <<<<< .. .. >>>>> [ WALL TIME: 293.310988 s ] [ CPU TIME: 4457.587846 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 92 * pt2_n_tasks_max 2 * Number of tasks 10544 * Number of fragmented tasks 304 * Number of threads for PT2 72 * Memory (Gb) 0.1153250515460968 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5201261589 0.112E-02 0.9133219893 0.0284537465 6.1433 9 -225.5209068058 0.322E-03 0.9199374708 0.0285437637 7.3209 14 -225.5210345122 0.288E-03 0.9220111254 0.0285429265 8.8992 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.774921 GB ] [ VIRT MEM : 37.383286 GB ] <<<<< .. .. >>>>> [ WALL TIME: 312.424496 s ] [ CPU TIME: 5201.910449 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 12.774921 GB ] [ VIRT MEM : 37.383286 GB ] <<<<< .. .. >>>>> [ WALL TIME: 312.424822 s ] [ CPU TIME: 5201.910721 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 92 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7801748893387174 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.36695827 # PT2 -0.15406075 0.00016968 # rPT2 -0.14978612 0.00016497 # # E+PT2 -225.52101902 0.00016968 # E+rPT2 -225.51674439 0.00016497 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 1.148123089107854E-002 E = -225.366958270043 Variance = 0.922066624484764 PT norm = 0.168932512393239 PT2 = -0.154060746779746 rPT2 = -0.149786121426393 E+PT2 = -225.521019016823 +/- 1.696821453920545E-004 E+rPT2 = -225.516744391469 +/- 1.649740830473931E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.130121714112 Vee = 239.077106296377 Vecp = 0.000000000000000E+000 T = 225.181707426628 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1839 -225.58347287 -0.2236 -225.58383366 -0.2658 -225.57984058 -0.3120 -225.57326755 -0.3567 -225.56877748 -0.3945 -225.56586536 -0.4288 -225.56294249 =========== =================== * Number of unique alpha determinants 3897 * Number of unique beta determinants 3897 .. >>>>> [ RES MEM : 12.776566 GB ] [ VIRT MEM : 37.379379 GB ] <<<<< .. .. >>>>> [ WALL TIME: 318.505525 s ] [ CPU TIME: 5281.615187 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20480 * Number of threads for diagonalization 72 * Memory(Gb) 0.3879756480455399E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.3669638239 0.011479 0.888E-02 2 -225.4061036872 0.007184 0.279E-03 3 -225.4070714492 0.007242 0.550E-04 4 -225.4071528572 0.007145 0.818E-05 5 -225.4071673281 0.007115 0.596E-06 6 -225.4071695573 0.007094 0.681E-07 7 -225.4071698605 0.007086 0.989E-08 8 -225.4071699038 0.007083 0.125E-08 9 -225.4071699092 0.007082 0.142E-09 10 -225.4071699098 0.007082 0.154E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 12.802483 GB ] [ VIRT MEM : 37.498501 GB ] <<<<< .. .. >>>>> [ WALL TIME: 319.092468 s ] [ CPU TIME: 5323.728297 s ] <<<<< .. .. >>>>> [ RES MEM : 12.792412 GB ] [ VIRT MEM : 37.484631 GB ] <<<<< .. .. >>>>> [ WALL TIME: 319.094186 s ] [ CPU TIME: 5323.852108 s ] <<<<< .. * Energy of state 1 -225.4071699098147 * S^2 of state 1 0.7082098989950046E-02 * Saved determinants 20480 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.786446 GB ] [ VIRT MEM : 37.475349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 321.322388 s ] [ CPU TIME: 5369.881004 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 12.786446 GB ] [ VIRT MEM : 37.475349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 321.322826 s ] [ CPU TIME: 5369.913100 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -225.4071699098147 .. >>>>> [ RES MEM : 12.784542 GB ] [ VIRT MEM : 37.470001 GB ] <<<<< .. .. >>>>> [ WALL TIME: 324.365132 s ] [ CPU TIME: 5413.439727 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 12.784542 GB ] [ VIRT MEM : 37.470001 GB ] <<<<< .. .. >>>>> [ WALL TIME: 324.365482 s ] [ CPU TIME: 5413.440022 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 21180 * Number of fragmented tasks 350 * Number of threads for PT2 72 * Memory (Gb) 0.2262656152248383 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5332563381 0.104E-02 0.8235356923 0.0212879024 8.0084 7 -225.5332683881 0.641E-03 0.8211469129 0.0213395643 9.7363 9 -225.5328440038 0.561E-03 0.8173683260 0.0212908181 10.7764 12 -225.5328971514 0.452E-03 0.8186540056 0.0212849372 12.0698 14 -225.5329974546 0.390E-03 0.8195255004 0.0212964993 13.5623 18 -225.5329318477 0.268E-03 0.8197403816 0.0212763155 14.7705 20 -225.5328319266 0.257E-03 0.8187005136 0.0212672254 16.4543 24 -225.5327920054 0.217E-03 0.8183109945 0.0212628252 17.5924 27 -225.5328407908 0.207E-03 0.8187517487 0.0212687826 18.8352 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.035305 GB ] [ VIRT MEM : 37.691772 GB ] <<<<< .. .. >>>>> [ WALL TIME: 353.534482 s ] [ CPU TIME: 6909.759966 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 13.035305 GB ] [ VIRT MEM : 37.691772 GB ] <<<<< .. .. >>>>> [ WALL TIME: 353.534844 s ] [ CPU TIME: 6909.760261 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8228344356343690 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.40716991 # PT2 -0.12573733 0.00018631 # rPT2 -0.12311785 0.00018242 # # E+PT2 -225.53290724 0.00018631 # E+rPT2 -225.53028776 0.00018242 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 7.082098989950046E-003 E = -225.407169909815 Variance = 0.819396766486315 PT norm = 0.145863475289262 PT2 = -0.125737325239715 rPT2 = -0.123117850953659 E+PT2 = -225.532907235054 +/- 1.863057563820488E-004 E+rPT2 = -225.530287760768 +/- 1.824244654665888E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.087062830109 Vee = 238.995937307853 Vecp = 0.000000000000000E+000 T = 225.179605891378 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1498 -225.59281264 -0.1839 -225.58800628 -0.2236 -225.58644843 -0.2658 -225.58303864 -0.3120 -225.57767059 -0.3567 -225.57355395 -0.3945 -225.57067412 =========== =================== * Number of unique alpha determinants 7503 * Number of unique beta determinants 7504 .. >>>>> [ RES MEM : 13.038239 GB ] [ VIRT MEM : 37.691772 GB ] <<<<< .. .. >>>>> [ WALL TIME: 359.967996 s ] [ CPU TIME: 7015.799892 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 40960 * Number of threads for diagonalization 72 * Memory(Gb) 0.7661384716629982E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.4071728724 0.007083 0.623E-02 2 -225.4361956468 0.004779 0.266E-03 3 -225.4369272729 0.004884 0.647E-04 4 -225.4370105621 0.004870 0.583E-05 5 -225.4370255412 0.004858 0.485E-06 6 -225.4370276738 0.004853 0.707E-07 7 -225.4370280000 0.004850 0.113E-07 8 -225.4370280520 0.004848 0.166E-08 9 -225.4370280595 0.004847 0.233E-09 10 -225.4370280606 0.004847 0.310E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 13.080074 GB ] [ VIRT MEM : 37.736641 GB ] <<<<< .. .. >>>>> [ WALL TIME: 361.674533 s ] [ CPU TIME: 7138.366055 s ] <<<<< .. .. >>>>> [ RES MEM : 13.060013 GB ] [ VIRT MEM : 37.708801 GB ] <<<<< .. .. >>>>> [ WALL TIME: 361.677597 s ] [ CPU TIME: 7138.586610 s ] <<<<< .. * Energy of state 1 -225.4370280605655 * S^2 of state 1 0.4847288633571340E-02 * Saved determinants 40960 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.063831 GB ] [ VIRT MEM : 37.712624 GB ] <<<<< .. .. >>>>> [ WALL TIME: 365.461496 s ] [ CPU TIME: 7203.300138 s ] <<<<< .. * Number of generators 40958 .. >>>>> [ RES MEM : 13.063831 GB ] [ VIRT MEM : 37.712624 GB ] <<<<< .. .. >>>>> [ WALL TIME: 365.462000 s ] [ CPU TIME: 7203.336564 s ] <<<<< .. * Number of selectors 40958 * Number of comb teeth 100 * pt2_n_tasks_max 5 * PT2 Energy denominator -225.4370280605655 .. >>>>> [ RES MEM : 13.064583 GB ] [ VIRT MEM : 37.712624 GB ] <<<<< .. .. >>>>> [ WALL TIME: 368.481620 s ] [ CPU TIME: 7247.104622 s ] <<<<< .. * Number of generators 40958 .. >>>>> [ RES MEM : 13.064583 GB ] [ VIRT MEM : 37.712624 GB ] <<<<< .. .. >>>>> [ WALL TIME: 368.481992 s ] [ CPU TIME: 7247.104970 s ] <<<<< .. * Number of selectors 40958 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 46992 * Number of fragmented tasks 4954 * Number of threads for PT2 72 * Memory (Gb) 0.4481462115794420 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5429903737 0.130E-02 0.7413882323 0.0164363714 9.6821 5 -225.5428777246 0.701E-03 0.7404935710 0.0164233546 12.0617 7 -225.5426696154 0.451E-03 0.7395280684 0.0163836580 13.2276 8 -225.5423823093 0.489E-03 0.7375722604 0.0163406336 14.5328 9 -225.5427597437 0.603E-03 0.7410989558 0.0163843824 17.6919 14 -225.5428823751 0.481E-03 0.7422954008 0.0163958261 19.4825 17 -225.5430804856 0.431E-03 0.7438930379 0.0164212610 20.7647 19 -225.5429781364 0.372E-03 0.7427467175 0.0164120354 23.2307 22 -225.5428395403 0.349E-03 0.7415043737 0.0163958259 24.3617 26 -225.5427512029 0.307E-03 0.7409984069 0.0163808606 25.6375 27 -225.5428437514 0.276E-03 0.7416578993 0.0163937243 27.2887 28 -225.5429021509 0.272E-03 0.7420549091 0.0164017178 28.5862 30 -225.5429403631 0.281E-03 0.7421704794 0.0164092169 30.0634 33 -225.5429734504 0.252E-03 0.7424559039 0.0164125615 31.7723 36 -225.5428650078 0.228E-03 0.7414271543 0.0164012939 33.2224 39 -225.5428093656 0.203E-03 0.7407068326 0.0163983580 34.2573 42 -225.5428515341 0.200E-03 0.7407874144 0.0164077749 36.8099 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.365875 GB ] [ VIRT MEM : 37.956661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 415.427677 s ] [ CPU TIME: 10000.638702 s ] <<<<< .. * Number of generators 40958 .. >>>>> [ RES MEM : 13.365875 GB ] [ VIRT MEM : 37.956661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 415.428090 s ] [ CPU TIME: 10000.639057 s ] <<<<< .. * Number of selectors 40958 * Number of comb teeth 100 * pt2_n_tasks_max 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8524552556920796 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.43702806 # PT2 -0.10584747 0.00019613 # rPT2 -0.10413854 0.00019296 # # E+PT2 -225.54287553 0.00019613 # E+rPT2 -225.54116660 0.00019296 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 4.847288633571340E-003 E = -225.437028060566 Variance = 0.741026740835872 PT norm = 0.128102226015571 PT2 = -0.105847471175147 rPT2 = -0.104138538973359 E+PT2 = -225.542875531741 +/- 1.961302238533429E-004 E+rPT2 = -225.541166599539 +/- 1.929636554737147E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.100981109392 Vee = 238.959788870582 Vecp = 0.000000000000000E+000 T = 225.199814457180 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1231 -225.60085825 -0.1498 -225.59641897 -0.1839 -225.59178125 -0.2236 -225.58943348 -0.2658 -225.58617179 -0.3120 -225.58145203 -0.3567 -225.57762362 =========== =================== * Number of unique alpha determinants 14307 * Number of unique beta determinants 14326 .. >>>>> [ RES MEM : 13.369621 GB ] [ VIRT MEM : 37.956661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 421.933820 s ] [ CPU TIME: 10113.716390 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 81920 * Number of threads for diagonalization 72 * Memory(Gb) 0.1510883830487728 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.4370289333 0.004847 0.423E-02 2 -225.4582771752 0.003429 0.241E-03 3 -225.4588757595 0.003537 0.579E-04 4 -225.4589560696 0.003553 0.509E-05 5 -225.4589705675 0.003552 0.429E-06 6 -225.4589725365 0.003554 0.644E-07 7 -225.4589728371 0.003554 0.113E-07 8 -225.4589728916 0.003554 0.192E-08 9 -225.4589729005 0.003554 0.298E-09 10 -225.4589729018 0.003554 0.481E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 13.451813 GB ] [ VIRT MEM : 38.055389 GB ] <<<<< .. .. >>>>> [ WALL TIME: 427.172789 s ] [ CPU TIME: 10489.974462 s ] <<<<< .. .. >>>>> [ RES MEM : 13.411739 GB ] [ VIRT MEM : 37.999718 GB ] <<<<< .. .. >>>>> [ WALL TIME: 427.178407 s ] [ CPU TIME: 10490.378481 s ] <<<<< .. * Energy of state 1 -225.4589729018354 * S^2 of state 1 0.3553702438936347E-02 * Saved determinants 81920 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.381897 GB ] [ VIRT MEM : 37.964520 GB ] <<<<< .. .. >>>>> [ WALL TIME: 430.225139 s ] [ CPU TIME: 10563.048663 s ] <<<<< .. * Number of generators 81918 .. >>>>> [ RES MEM : 13.381897 GB ] [ VIRT MEM : 37.964520 GB ] <<<<< .. .. >>>>> [ WALL TIME: 430.225724 s ] [ CPU TIME: 10563.091247 s ] <<<<< .. * Number of selectors 81918 * Number of comb teeth 100 * pt2_n_tasks_max 9 * PT2 Energy denominator -225.4589729018354 .. >>>>> [ RES MEM : 13.390663 GB ] [ VIRT MEM : 37.974308 GB ] <<<<< .. .. >>>>> [ WALL TIME: 433.281651 s ] [ CPU TIME: 10607.842663 s ] <<<<< .. * Number of generators 81918 .. >>>>> [ RES MEM : 13.390663 GB ] [ VIRT MEM : 37.974308 GB ] <<<<< .. .. >>>>> [ WALL TIME: 433.282170 s ] [ CPU TIME: 10607.843122 s ] <<<<< .. * Number of selectors 81918 * Number of comb teeth 100 * pt2_n_tasks_max 9 * Number of tasks 96092 * Number of fragmented tasks 5989 * Number of threads for PT2 72 * Memory (Gb) 0.8919075126200915 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5505975687 0.160E-02 0.6801291608 0.0131622606 14.2071 4 -225.5503927934 0.113E-02 0.6785164519 0.0131341371 16.0943 5 -225.5502892832 0.826E-03 0.6773951175 0.0131236339 18.9557 6 -225.5506494937 0.648E-03 0.6792155573 0.0131882172 20.8834 7 -225.5504397994 0.584E-03 0.6779767815 0.0131520276 22.9353 8 -225.5504234594 0.475E-03 0.6771095475 0.0131624332 24.2762 9 -225.5503694594 0.371E-03 0.6762921286 0.0131612776 25.2873 10 -225.5503571239 0.306E-03 0.6763989812 0.0131557571 26.6507 12 -225.5502893558 0.298E-03 0.6749940885 0.0131601080 28.4313 13 -225.5501136082 0.330E-03 0.6742262064 0.0131265165 30.0973 14 -225.5504870647 0.447E-03 0.6782757957 0.0131609008 31.2294 17 -225.5507502707 0.402E-03 0.6808544363 0.0131873503 33.1713 19 -225.5507191566 0.365E-03 0.6801469572 0.0131892865 36.3925 20 -225.5507856633 0.350E-03 0.6804926922 0.0132006397 37.8536 23 -225.5508398623 0.317E-03 0.6812054119 0.0132032121 39.7206 24 -225.5507426852 0.319E-03 0.6802605906 0.0131929481 40.8185 27 -225.5506665997 0.311E-03 0.6799455293 0.0131782898 43.6703 28 -225.5507550063 0.312E-03 0.6807471054 0.0131881593 45.3592 30 -225.5507875493 0.280E-03 0.6809213282 0.0131934691 48.0123 32 -225.5508258099 0.227E-03 0.6816102605 0.0131936390 50.2809 35 -225.5508585472 0.175E-03 0.6819198460 0.0131967386 52.6714 38 -225.5509199095 0.166E-03 0.6826180055 0.0132025343 54.4860 41 -225.5508767122 0.151E-03 0.6821086201 0.0131994873 56.0139 42 -225.5509079203 0.151E-03 0.6823864278 0.0132032009 57.6721 43 -225.5509372050 0.150E-03 0.6825917067 0.0132075059 59.7600 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.167686 GB ] [ VIRT MEM : 38.648159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 501.935253 s ] [ CPU TIME: 14925.396637 s ] <<<<< .. * Number of generators 81918 .. >>>>> [ RES MEM : 14.167686 GB ] [ VIRT MEM : 38.648159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 501.935747 s ] [ CPU TIME: 14925.397071 s ] <<<<< .. * Number of selectors 81918 * Number of comb teeth 100 * pt2_n_tasks_max 9 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8729555078792304 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.45897290 # PT2 -0.09195581 0.00013016 # rPT2 -0.09075720 0.00012846 # # E+PT2 -225.55092871 0.00013016 # E+rPT2 -225.54973011 0.00012846 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 3.553702438936347E-003 E = -225.458972901835 Variance = 0.682470513658007 PT norm = 0.114920593149782 PT2 = -9.195581179657566E-002 rPT2 = -9.075720474265478E-002 E+PT2 = -225.550928713632 +/- 1.301600160288684E-004 E+rPT2 = -225.549730106578 +/- 1.284634325253071E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.088377240429 Vee = 238.908060214670 Vecp = 0.000000000000000E+000 T = 225.216994402859 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1041 -225.60781101 -0.1231 -225.60388659 -0.1498 -225.59950566 -0.1839 -225.59497548 -0.2236 -225.59223890 -0.2658 -225.58903339 -0.3120 -225.58471183 =========== =================== * Number of unique beta determinants 27044 * Number of unique alpha determinants 27016 .. >>>>> [ RES MEM : 14.182503 GB ] [ VIRT MEM : 38.651127 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.619722 s ] [ CPU TIME: 15127.799948 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 163840 * Number of threads for diagonalization 72 * Memory(Gb) 0.2973019070923328 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.4589731343 0.003554 0.273E-02 2 -225.4737865235 0.002475 0.188E-03 3 -225.4742413239 0.002521 0.456E-04 4 -225.4743097658 0.002523 0.459E-05 5 -225.4743237885 0.002510 0.449E-06 6 -225.4743259983 0.002510 0.789E-07 7 -225.4743263974 0.002511 0.163E-07 8 -225.4743264795 0.002512 0.299E-08 9 -225.4743264932 0.002512 0.462E-09 10 -225.4743264952 0.002512 0.715E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 14.343967 GB ] [ VIRT MEM : 38.844330 GB ] <<<<< .. .. >>>>> [ WALL TIME: 598.968328 s ] [ CPU TIME: 16336.582990 s ] <<<<< .. .. >>>>> [ RES MEM : 14.263546 GB ] [ VIRT MEM : 38.733482 GB ] <<<<< .. .. >>>>> [ WALL TIME: 598.979362 s ] [ CPU TIME: 16337.376741 s ] <<<<< .. * Energy of state 1 -225.4743264952406 * S^2 of state 1 0.2511578392083430E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.194050 GB ] [ VIRT MEM : 38.659748 GB ] <<<<< .. .. >>>>> [ WALL TIME: 603.047617 s ] [ CPU TIME: 16424.873936 s ] <<<<< .. * Number of generators 163835 .. >>>>> [ RES MEM : 14.194050 GB ] [ VIRT MEM : 38.659748 GB ] <<<<< .. .. >>>>> [ WALL TIME: 603.048435 s ] [ CPU TIME: 16424.932903 s ] <<<<< .. * Number of selectors 163835 * Number of comb teeth 100 * pt2_n_tasks_max 17 * PT2 Energy denominator -225.4743264952406 .. >>>>> [ RES MEM : 14.214985 GB ] [ VIRT MEM : 38.679775 GB ] <<<<< .. .. >>>>> [ WALL TIME: 606.147807 s ] [ CPU TIME: 16470.829382 s ] <<<<< .. * Number of generators 163835 .. >>>>> [ RES MEM : 14.214985 GB ] [ VIRT MEM : 38.679775 GB ] <<<<< .. .. >>>>> [ WALL TIME: 606.148506 s ] [ CPU TIME: 16470.830021 s ] <<<<< .. * Number of selectors 163835 * Number of comb teeth 100 * pt2_n_tasks_max 17 * Number of tasks 189432 * Number of fragmented tasks 6903 * Number of threads for PT2 72 * Memory (Gb) 1.779430033452809 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5564485037 0.975E-03 0.6295462891 0.0112266893 27.2453 4 -225.5566300305 0.691E-03 0.6319880003 0.0112291246 31.4303 6 -225.5562142034 0.752E-03 0.6287953644 0.0111742747 35.0303 7 -225.5561837075 0.636E-03 0.6277274860 0.0111809269 39.4724 8 -225.5560788458 0.565E-03 0.6274870162 0.0111575135 41.5866 9 -225.5562082770 0.549E-03 0.6296641239 0.0111574373 44.2950 10 -225.5562797139 0.524E-03 0.6308047211 0.0111585084 46.7296 11 -225.5562491162 0.480E-03 0.6303914675 0.0111546158 48.6291 13 -225.5562598191 0.403E-03 0.6301606477 0.0111644707 52.2603 15 -225.5566175494 0.433E-03 0.6339166013 0.0111962354 57.4294 19 -225.5567286277 0.381E-03 0.6354172717 0.0112000673 62.0479 20 -225.5569380975 0.419E-03 0.6375779114 0.0112210017 64.5363 21 -225.5568724207 0.409E-03 0.6369514355 0.0112134252 65.7243 22 -225.5567715040 0.403E-03 0.6357322435 0.0112067249 66.7543 25 -225.5568074926 0.358E-03 0.6362337644 0.0112082977 71.1700 27 -225.5566470697 0.344E-03 0.6347849500 0.0111897953 76.2123 28 -225.5567043301 0.318E-03 0.6353350383 0.0111964282 79.7173 32 -225.5567970224 0.227E-03 0.6360419689 0.0112088490 82.4123 33 -225.5568507660 0.227E-03 0.6367138128 0.0112129571 86.1753 34 -225.5568874963 0.218E-03 0.6373618193 0.0112124915 89.0465 37 -225.5569075326 0.205E-03 0.6373690897 0.0112171346 91.9416 38 -225.5569634821 0.192E-03 0.6378460539 0.0112241696 93.1825 41 -225.5570090744 0.196E-03 0.6382565432 0.0112302233 94.9369 43 -225.5571268544 0.208E-03 0.6393241561 0.0112435541 97.5971 44 -225.5571739092 0.192E-03 0.6399158610 0.0112474253 101.2113 48 -225.5572610354 0.183E-03 0.6407508206 0.0112566153 103.5393 49 -225.5573025328 0.184E-03 0.6411892646 0.0112607430 105.3955 52 -225.5573125884 0.186E-03 0.6413367295 0.0112607692 107.7046 53 -225.5573113274 0.180E-03 0.6413098826 0.0112605263 111.3826 61 -225.5573337212 0.164E-03 0.6413302406 0.0112648606 113.6940 62 -225.5573437402 0.162E-03 0.6413550452 0.0112668249 115.0502 63 -225.5573694605 0.161E-03 0.6416098560 0.0112695920 118.1790 68 -225.5574241783 0.156E-03 0.6420365035 0.0112768661 119.4902 69 -225.5574226827 0.154E-03 0.6419206341 0.0112779365 122.2453 71 -225.5573928778 0.151E-03 0.6415926566 0.0112754556 123.6370 73 -225.5573564632 0.150E-03 0.6411718956 0.0112727850 124.6948 76 -225.5573175254 0.146E-03 0.6408123294 0.0112683626 125.7134 77 -225.5572935716 0.146E-03 0.6405570966 0.0112661519 127.2609 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.809364 GB ] [ VIRT MEM : 38.989952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 742.531387 s ] [ CPU TIME: 25626.214635 s ] <<<<< .. * Number of generators 163835 .. >>>>> [ RES MEM : 14.809364 GB ] [ VIRT MEM : 38.989952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 742.532077 s ] [ CPU TIME: 25626.215265 s ] <<<<< .. * Number of selectors 163835 * Number of comb teeth 100 * pt2_n_tasks_max 17 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8862117309600439 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.47432650 # PT2 -0.08296708 0.00014571 # rPT2 -0.08204277 0.00014409 # # E+PT2 -225.55729357 0.00014571 # E+rPT2 -225.55636927 0.00014409 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 2.511578392083430E-003 E = -225.474326495241 Variance = 0.640557096593542 PT norm = 0.106142130560525 PT2 = -8.296707638777673E-002 rPT2 = -8.204277007941210E-002 E+PT2 = -225.557293571628 +/- 1.457136834878626E-004 E+rPT2 = -225.556369265320 +/- 1.440903398348527E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.064271735231 Vee = 238.862485668555 Vecp = 0.000000000000000E+000 T = 225.223109850371 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0908 -225.61887418 -0.1041 -225.61223023 -0.1231 -225.60733164 -0.1498 -225.60258962 -0.1839 -225.59795510 -0.2236 -225.59492375 -0.2658 -225.59170452 =========== =================== * Number of unique beta determinants 50832 * Number of unique alpha determinants 50773 .. >>>>> [ RES MEM : 14.811478 GB ] [ VIRT MEM : 38.969437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 758.215851 s ] [ CPU TIME: 26024.244469 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 327680 * Number of threads for diagonalization 72 * Memory(Gb) 0.5848605073988438 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.4743266360 0.002512 0.161E-02 2 -225.4837186418 0.002082 0.120E-03 3 -225.4840247516 0.002136 0.296E-04 4 -225.4840729417 0.002142 0.377E-05 5 -225.4840845589 0.002128 0.407E-06 6 -225.4840867173 0.002128 0.834E-07 7 -225.4840871726 0.002130 0.191E-07 8 -225.4840872721 0.002130 0.372E-08 9 -225.4840872895 0.002130 0.645E-09 10 -225.4840872924 0.002130 0.119E-09 11 -225.4840872930 0.002130 0.228E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 14.861549 GB ] [ VIRT MEM : 39.063736 GB ] <<<<< .. .. >>>>> [ WALL TIME: 876.087612 s ] [ CPU TIME: 29500.041475 s ] <<<<< .. .. >>>>> [ RES MEM : 14.539452 GB ] [ VIRT MEM : 38.696049 GB ] <<<<< .. .. >>>>> [ WALL TIME: 876.175123 s ] [ CPU TIME: 29506.326910 s ] <<<<< .. * Energy of state 1 -225.4840872929674 * S^2 of state 1 0.2130306754532574E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.539848 GB ] [ VIRT MEM : 38.692543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 882.768847 s ] [ CPU TIME: 29612.655256 s ] <<<<< .. * Number of generators 327660 .. >>>>> [ RES MEM : 14.539848 GB ] [ VIRT MEM : 38.692543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 882.770012 s ] [ CPU TIME: 29612.739714 s ] <<<<< .. * Number of selectors 327660 * Number of comb teeth 100 * pt2_n_tasks_max 33 * PT2 Energy denominator -225.4840872929674 .. >>>>> [ RES MEM : 14.536221 GB ] [ VIRT MEM : 38.680336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 886.138300 s ] [ CPU TIME: 29661.005582 s ] <<<<< .. * Number of generators 327660 .. >>>>> [ RES MEM : 14.536221 GB ] [ VIRT MEM : 38.680336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 886.139357 s ] [ CPU TIME: 29661.006581 s ] <<<<< .. * Number of selectors 327660 * Number of comb teeth 100 * pt2_n_tasks_max 33 * Number of tasks 369276 * Number of fragmented tasks 7674 * Number of threads for PT2 72 * Memory (Gb) 3.554474831372500 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5609255083 0.344E-03 0.6120542326 0.0100059367 58.6602 5 -225.5605691138 0.311E-03 0.6054487540 0.0100118472 60.2043 6 -225.5600607368 0.697E-03 0.6003713511 0.0099626040 70.1330 7 -225.5601947146 0.576E-03 0.6022653209 0.0099648783 74.5552 8 -225.5603827140 0.632E-03 0.6042076574 0.0099803842 82.4191 10 -225.5604323482 0.414E-03 0.6025327278 0.0100175001 84.7222 11 -225.5602641315 0.406E-03 0.6008238292 0.0099989620 87.7272 14 -225.5603113238 0.360E-03 0.6018286860 0.0099968473 98.0801 15 -225.5603135339 0.375E-03 0.6016260235 0.0100012444 100.0159 18 -225.5605558356 0.369E-03 0.6029889323 0.0100467411 102.7661 19 -225.5606585914 0.364E-03 0.6042800894 0.0100553468 106.9241 20 -225.5606850577 0.345E-03 0.6044938526 0.0100594154 117.6600 22 -225.5608135705 0.325E-03 0.6055969558 0.0100766809 120.2371 23 -225.5609491753 0.313E-03 0.6071436917 0.0100901291 121.4774 25 -225.5608913326 0.290E-03 0.6066939503 0.0100813798 123.5411 26 -225.5609204136 0.280E-03 0.6073029115 0.0100788910 127.3250 27 -225.5608994364 0.287E-03 0.6073370397 0.0100728885 135.2962 30 -225.5610948239 0.308E-03 0.6090763577 0.0100956843 143.2900 32 -225.5609605768 0.290E-03 0.6084748671 0.0100717398 146.9257 33 -225.5609491662 0.281E-03 0.6081380706 0.0100737648 150.1924 34 -225.5610136539 0.274E-03 0.6086225464 0.0100825659 153.4011 35 -225.5610838764 0.275E-03 0.6090727398 0.0100937913 155.7873 36 -225.5610098017 0.272E-03 0.6081145991 0.0100888204 160.7462 41 -225.5613008357 0.255E-03 0.6110313695 0.0101167317 166.1411 42 -225.5613250778 0.250E-03 0.6111716032 0.0101203588 170.9463 46 -225.5613757391 0.233E-03 0.6120183620 0.0101197900 176.3731 47 -225.5613633097 0.228E-03 0.6118077552 0.0101195193 178.7477 48 -225.5613368292 0.215E-03 0.6114411096 0.0101185978 182.3632 51 -225.5613966692 0.210E-03 0.6118476837 0.0101267567 183.9323 52 -225.5614019690 0.206E-03 0.6119934517 0.0101262723 186.0123 53 -225.5614821033 0.225E-03 0.6129604755 0.0101320848 188.3300 54 -225.5615067912 0.222E-03 0.6131601335 0.0101356930 189.3390 55 -225.5615490566 0.222E-03 0.6135905061 0.0101396324 194.6320 59 -225.5615281830 0.205E-03 0.6137321873 0.0101324959 198.1700 62 -225.5615520808 0.197E-03 0.6138283039 0.0101368373 203.7569 63 -225.5615594116 0.194E-03 0.6139121712 0.0101371045 205.9760 69 -225.5615347029 0.190E-03 0.6137805491 0.0101330578 218.8210 76 -225.5615680098 0.171E-03 0.6141494012 0.0101354236 224.4941 80 -225.5615234845 0.169E-03 0.6137120292 0.0101311139 230.0781 87 -225.5614770488 0.163E-03 0.6132077523 0.0101271363 235.8154 91 -225.5614642429 0.161E-03 0.6130434684 0.0101261439 237.3610 92 -225.5614694467 0.159E-03 0.6131219699 0.0101266004 240.0625 95 -225.5614479838 0.156E-03 0.6129670889 0.0101237540 243.9221 98 -225.5613923979 0.155E-03 0.6123796244 0.0101186425 250.2211 100 -225.5614069360 0.154E-03 0.6124967626 0.0101204156 254.5674 101 -225.5613823658 0.155E-03 0.6122299250 0.0101182248 257.8193 105 -225.5613857647 0.150E-03 0.6121334524 0.0101199677 261.5806 109 -225.5613749609 0.148E-03 0.6120191989 0.0101188762 265.2605 115 -225.5613893967 0.142E-03 0.6122342308 0.0101194249 271.1906 120 -225.5613862270 0.137E-03 0.6122267008 0.0101186798 275.1855 124 -225.5613857361 0.135E-03 0.6122350813 0.0101182327 278.5761 125 -225.5613877145 0.134E-03 0.6122325767 0.0101186770 281.4218 126 -225.5613884923 0.132E-03 0.6122116110 0.0101191634 283.8217 134 -225.5613432311 0.130E-03 0.6117884570 0.0101139055 293.4943 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 15.043537 GB ] [ VIRT MEM : 38.941113 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1190.278356 s ] [ CPU TIME: 50760.034693 s ] <<<<< .. * Number of generators 327660 .. >>>>> [ RES MEM : 15.043537 GB ] [ VIRT MEM : 38.941113 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1190.279421 s ] [ CPU TIME: 50760.035699 s ] <<<<< .. * Number of selectors 327660 * Number of comb teeth 100 * pt2_n_tasks_max 33 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8945333507189871 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.48408729 # PT2 -0.07725979 0.00012869 # rPT2 -0.07648618 0.00012740 # # E+PT2 -225.56134709 0.00012869 # E+rPT2 -225.56057347 0.00012740 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 2.130306754532574E-003 E = -225.484087292967 Variance = 0.611818213128278 PT norm = 0.100570309858457 PT2 = -7.725979251992798E-002 rPT2 = -7.648618166124249E-002 E+PT2 = -225.561347085487 +/- 1.286866062198445E-004 E+rPT2 = -225.560573474629 +/- 1.273980529802875E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.048581599818 Vee = 238.833360552112 Vecp = 0.000000000000000E+000 T = 225.226784033675 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0820 -225.61844422 -0.0908 -225.61870994 -0.1041 -225.61398284 -0.1231 -225.60936994 -0.1498 -225.60471058 -0.1839 -225.60014767 -0.2236 -225.59701005 =========== =================== * Number of unique beta determinants 96528 * Number of unique alpha determinants 97025 .. >>>>> [ RES MEM : 15.243679 GB ] [ VIRT MEM : 39.070061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1220.817409 s ] [ CPU TIME: 51840.983223 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 655360 * Number of threads for diagonalization 72 * Memory(Gb) 1.155892111361027 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.4840873218 0.002130 0.814E-03 2 -225.4893857117 0.002124 0.628E-04 3 -225.4895650129 0.002175 0.155E-04 4 -225.4895911884 0.002179 0.228E-05 5 -225.4895978302 0.002166 0.236E-06 6 -225.4895991056 0.002164 0.501E-07 7 -225.4895993865 0.002165 0.125E-07 8 -225.4895994540 0.002166 0.271E-08 9 -225.4895994674 0.002166 0.517E-09 10 -225.4895994699 0.002166 0.964E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 15.835392 GB ] [ VIRT MEM : 39.778572 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1413.019885 s ] [ CPU TIME: 61195.689200 s ] <<<<< .. .. >>>>> [ RES MEM : 15.220127 GB ] [ VIRT MEM : 39.044674 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1413.091045 s ] [ CPU TIME: 61200.375035 s ] <<<<< .. * Energy of state 1 -225.4895994698841 * S^2 of state 1 0.2165896414779518E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 15.106255 GB ] [ VIRT MEM : 38.924534 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1423.130688 s ] [ CPU TIME: 61361.006132 s ] <<<<< .. * Number of generators 655326 .. >>>>> [ RES MEM : 15.106255 GB ] [ VIRT MEM : 38.924534 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1423.132617 s ] [ CPU TIME: 61361.141141 s ] <<<<< .. * Number of selectors 655326 * Number of comb teeth 100 * pt2_n_tasks_max 66 * PT2 Energy denominator -225.4895994698841 .. >>>>> [ RES MEM : 15.237926 GB ] [ VIRT MEM : 39.042728 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1426.449514 s ] [ CPU TIME: 61415.987018 s ] <<<<< .. * Number of generators 655326 .. >>>>> [ RES MEM : 15.237926 GB ] [ VIRT MEM : 39.042728 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1426.451288 s ] [ CPU TIME: 61415.988729 s ] <<<<< .. * Number of selectors 655326 * Number of comb teeth 100 * pt2_n_tasks_max 66 * Number of tasks 736098 * Number of fragmented tasks 8208 * Number of threads for PT2 72 * Memory (Gb) 7.104601636603475 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5638301851 0.167E-02 0.5944813253 0.0095656342 111.2835 4 -225.5632142756 0.129E-02 0.5890140373 0.0094833931 124.9642 5 -225.5632500660 0.945E-03 0.5891299453 0.0094889289 136.5812 6 -225.5636910426 0.904E-03 0.5925787741 0.0095441315 140.8756 7 -225.5632314173 0.767E-03 0.5883480893 0.0094977538 150.3705 8 -225.5638728588 0.938E-03 0.5962178991 0.0095439772 153.8734 9 -225.5637605070 0.773E-03 0.5949059771 0.0095352217 177.8308 12 -225.5629500249 0.861E-03 0.5867176394 0.0094548981 185.4404 13 -225.5631290039 0.811E-03 0.5885056208 0.0094738654 186.6714 14 -225.5631633750 0.751E-03 0.5886765778 0.0094802550 200.4997 17 -225.5634705846 0.639E-03 0.5914185579 0.0095161638 211.5765 20 -225.5638487741 0.583E-03 0.5959082619 0.0095471604 225.2458 23 -225.5638026175 0.506E-03 0.5953415142 0.0095428539 230.9682 24 -225.5636815045 0.507E-03 0.5945063217 0.0095238625 237.6996 25 -225.5636587527 0.487E-03 0.5945336919 0.0095173648 247.7576 27 -225.5636942390 0.427E-03 0.5947831756 0.0095242442 254.2286 28 -225.5637279697 0.408E-03 0.5951008798 0.0095278478 270.6132 29 -225.5637255816 0.394E-03 0.5949121260 0.0095291725 285.2924 30 -225.5636302688 0.382E-03 0.5938343601 0.0095224823 291.8995 34 -225.5636460474 0.344E-03 0.5937379066 0.0095272945 293.7605 37 -225.5637636470 0.327E-03 0.5948757584 0.0095411956 306.0205 38 -225.5638252011 0.326E-03 0.5952434150 0.0095499637 316.5924 40 -225.5639197137 0.316E-03 0.5961327098 0.0095590050 319.5924 42 -225.5638448818 0.306E-03 0.5953537928 0.0095517648 339.1424 43 -225.5638799825 0.301E-03 0.5956452561 0.0095556336 345.7194 48 -225.5638520109 0.276E-03 0.5950093790 0.0095587448 356.9644 53 -225.5638466653 0.265E-03 0.5951571448 0.0095551776 359.9385 54 -225.5638839513 0.262E-03 0.5956157455 0.0095577131 362.1295 55 -225.5638808829 0.258E-03 0.5956278045 0.0095568824 372.1135 56 -225.5638659605 0.253E-03 0.5954295426 0.0095557796 391.3224 60 -225.5639270717 0.261E-03 0.5963177628 0.0095581497 395.5077 61 -225.5639385965 0.257E-03 0.5964124799 0.0095595796 401.9724 65 -225.5639394599 0.237E-03 0.5962265848 0.0095622584 402.9824 68 -225.5639598126 0.231E-03 0.5964535995 0.0095637787 409.3775 69 -225.5640367001 0.228E-03 0.5971240687 0.0095731673 412.4665 71 -225.5640303771 0.221E-03 0.5969148610 0.0095741690 415.0365 73 -225.5640486756 0.216E-03 0.5971290138 0.0095754164 416.3724 76 -225.5639677147 0.207E-03 0.5961479625 0.0095694603 426.4945 82 -225.5639414715 0.198E-03 0.5961706460 0.0095631659 443.8475 87 -225.5639625292 0.185E-03 0.5962501315 0.0095665871 450.1834 93 -225.5639682020 0.185E-03 0.5964262150 0.0095660492 455.4185 94 -225.5639493937 0.184E-03 0.5962932569 0.0095632962 475.7886 97 -225.5639109271 0.180E-03 0.5958832024 0.0095596015 486.2334 107 -225.5637918301 0.161E-03 0.5946115841 0.0095490077 506.7527 116 -225.5637285618 0.154E-03 0.5940123091 0.0095420851 522.3784 120 -225.5636678458 0.152E-03 0.5934154153 0.0095357612 537.9145 134 -225.5636609177 0.136E-03 0.5934567567 0.0095334861 552.1644 135 -225.5636603031 0.135E-03 0.5934253430 0.0095338617 554.6830 137 -225.5636502002 0.133E-03 0.5933134761 0.0095331242 564.3528 139 -225.5636759200 0.131E-03 0.5935437414 0.0095361820 570.4492 148 -225.5636774990 0.125E-03 0.5934634500 0.0095374376 572.0001 149 -225.5636741142 0.125E-03 0.5934333244 0.0095370690 582.7981 153 -225.5637160147 0.126E-03 0.5938959173 0.0095408214 597.6371 158 -225.5637055473 0.120E-03 0.5937939955 0.0095396795 606.5577 162 -225.5637028056 0.119E-03 0.5937766078 0.0095389321 618.5157 168 -225.5637207218 0.115E-03 0.5940009728 0.0095403672 624.6789 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 15.558018 GB ] [ VIRT MEM : 38.908966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2062.360054 s ] [ CPU TIME: 106289.207789 s ] <<<<< .. * Number of generators 655326 .. >>>>> [ RES MEM : 15.558018 GB ] [ VIRT MEM : 38.908966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2062.361817 s ] [ CPU TIME: 106289.209491 s ] <<<<< .. * Number of selectors 655326 * Number of comb teeth 100 * pt2_n_tasks_max 66 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8991006337194418 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.48959947 # PT2 -0.07412125 0.00011510 # rPT2 -0.07342079 0.00011401 # # E+PT2 -225.56372072 0.00011510 # E+rPT2 -225.56302026 0.00011401 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 2.165896414779518E-003 E = -225.489599469884 Variance = 0.594000972836474 PT norm = 9.767480309274694E-002 PT2 = -7.412125192715940E-002 rPT2 = -7.342079062745423E-002 E+PT2 = -225.563720721811 +/- 1.151005555052502E-004 E+rPT2 = -225.563020260512 +/- 1.140128312344132E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.040376778236 Vee = 238.815149038260 Vecp = 0.000000000000000E+000 T = 225.231278549029 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0765 -225.62162451 -0.0820 -225.61949163 -0.0908 -225.61910807 -0.1041 -225.61505535 -0.1231 -225.61070012 -0.1498 -225.60618276 -0.1839 -225.60173464 =========== =================== * Number of unique beta determinants 184719 * Number of unique alpha determinants 184062 .. >>>>> [ RES MEM : 15.665791 GB ] [ VIRT MEM : 39.036922 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2111.419448 s ] [ CPU TIME: 108977.888179 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1310720 * Number of threads for diagonalization 72 * Memory(Gb) 2.284094423055649 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.4895994785 0.002166 0.374E-03 2 -225.4923955109 0.002417 0.263E-04 3 -225.4924807078 0.002477 0.622E-05 4 -225.4924910320 0.002487 0.880E-06 5 -225.4924935614 0.002483 0.867E-07 6 -225.4924940567 0.002483 0.188E-07 7 -225.4924941589 0.002484 0.468E-08 8 -225.4924941846 0.002484 0.115E-08 9 -225.4924941905 0.002484 0.231E-09 10 -225.4924941916 0.002484 0.461E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 16.559235 GB ] [ VIRT MEM : 40.161064 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2528.965978 s ] [ CPU TIME: 134182.524550 s ] <<<<< .. .. >>>>> [ RES MEM : 15.328861 GB ] [ VIRT MEM : 38.694744 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2529.094584 s ] [ CPU TIME: 134187.480920 s ] <<<<< .. * Energy of state 1 -225.4924941915937 * S^2 of state 1 0.2483956241211753E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 15.102333 GB ] [ VIRT MEM : 38.469273 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2547.665972 s ] [ CPU TIME: 134477.221722 s ] <<<<< .. * Number of generators 1310600 .. >>>>> [ RES MEM : 15.102333 GB ] [ VIRT MEM : 38.469273 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2547.669347 s ] [ CPU TIME: 134477.464522 s ] <<<<< .. * Number of selectors 1310600 * Number of comb teeth 100 * pt2_n_tasks_max 132 * PT2 Energy denominator -225.4924941915937 .. >>>>> [ RES MEM : 15.314022 GB ] [ VIRT MEM : 38.652771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2551.022067 s ] [ CPU TIME: 134546.278757 s ] <<<<< .. * Number of generators 1310600 .. >>>>> [ RES MEM : 15.314022 GB ] [ VIRT MEM : 38.652771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2551.025119 s ] [ CPU TIME: 134546.281744 s ] <<<<< .. * Number of selectors 1310600 * Number of comb teeth 100 * pt2_n_tasks_max 132 * Number of tasks 1444667 * Number of fragmented tasks 8482 * Number of threads for PT2 72 * Memory (Gb) 14.20485367625952 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.5672679982 0.678E-03 0.6106270222 0.0094532906 245.3632 4 -225.5685312257 0.146E-02 0.6258681520 0.0095426676 253.2162 5 -225.5676940775 0.142E-02 0.6141064147 0.0095142871 291.1353 7 -225.5668756735 0.115E-02 0.6063659786 0.0094235925 313.9422 8 -225.5663855186 0.111E-02 0.6012945118 0.0093739401 349.0294 9 -225.5663400686 0.102E-02 0.6006171413 0.0093724201 365.8869 12 -225.5661924530 0.787E-03 0.5984165516 0.0093671333 398.8672 14 -225.5660802572 0.723E-03 0.5970530087 0.0093567141 421.1662 19 -225.5654023998 0.583E-03 0.5901796573 0.0092880088 441.4742 20 -225.5652824363 0.566E-03 0.5886399162 0.0092804942 486.6372 23 -225.5651388619 0.496E-03 0.5870236561 0.0092698930 497.7342 24 -225.5651372662 0.474E-03 0.5870435942 0.0092686704 529.4578 25 -225.5651340452 0.455E-03 0.5866803485 0.0092736035 539.1147 29 -225.5650723586 0.402E-03 0.5858392049 0.0092687497 595.2452 34 -225.5648714820 0.360E-03 0.5835672405 0.0092502096 632.8157 38 -225.5649048291 0.316E-03 0.5833340830 0.0092601952 647.7112 40 -225.5649294931 0.295E-03 0.5834590171 0.0092641155 652.5228 42 -225.5648943315 0.285E-03 0.5829405389 0.0092630877 654.2911 45 -225.5649087578 0.270E-03 0.5827430281 0.0092692816 688.9703 47 -225.5648595790 0.262E-03 0.5823727703 0.0092622290 739.1574 63 -225.5648121209 0.216E-03 0.5814849420 0.0092641307 777.1172 69 -225.5648414044 0.212E-03 0.5818260364 0.0092661197 782.9642 71 -225.5647879155 0.211E-03 0.5814999833 0.0092578804 792.4892 76 -225.5647958620 0.200E-03 0.5815410664 0.0092588415 804.2057 78 -225.5647765491 0.192E-03 0.5813693452 0.0092564124 805.8763 80 -225.5648114442 0.189E-03 0.5817722073 0.0092593838 809.9342 81 -225.5648077034 0.187E-03 0.5817517776 0.0092588176 815.7563 82 -225.5648003975 0.184E-03 0.5816400851 0.0092584916 820.8412 83 -225.5648409521 0.187E-03 0.5820602946 0.0092623474 839.8362 84 -225.5648696511 0.187E-03 0.5824263741 0.0092641229 841.3763 85 -225.5648805641 0.180E-03 0.5824659986 0.0092663935 874.2772 91 -225.5648793782 0.171E-03 0.5823544557 0.0092677648 876.3872 93 -225.5648268310 0.171E-03 0.5818749297 0.0092617509 906.9417