Date: 26/02/2021 00:46:19 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : CBD_D4h Task server running : tcp://172.28.0.238:41279 * mo_num 80 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001059 s ] [ CPU TIME: 0.161143 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.002400 s ] [ CPU TIME: 0.231865 s ] <<<<< .. * N_int 2 MO map initialized: 5250420 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.018017 s ] [ CPU TIME: 1.102451 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.019231 s ] [ CPU TIME: 1.171005 s ] <<<<< .. AO map initialized : 6374235 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019653 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.024754 s ] [ CPU TIME: 1.480776 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019691 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.027417 s ] [ CPU TIME: 1.643670 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.030646 s ] [ CPU TIME: 1.832495 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.044812 s ] [ CPU TIME: 2.711192 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.064371 s ] [ CPU TIME: 3.937102 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.065027 s ] [ CPU TIME: 3.979049 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.021370 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.124063 s ] [ CPU TIME: 6.732432 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.127185 s ] [ CPU TIME: 6.932589 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.021542 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.138433 s ] [ CPU TIME: 7.650642 s ] <<<<< .. .. >>>>> [ RES MEM : 0.021545 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.141056 s ] [ CPU TIME: 7.818704 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.017702 0.000000 C 6.000000 1.017702 0.000000 0.000000 C 6.000000 -1.017702 0.000000 0.000000 C 6.000000 0.000000 -1.017702 0.000000 H 1.000000 0.000000 2.092429 0.000000 H 1.000000 2.092429 0.000000 0.000000 H 1.000000 0.000000 -2.092429 0.000000 H 1.000000 -2.092429 0.000000 0.000000 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 36.3832054138184 MB Number of AO integrals : 3212443 cpu time : 82.9527790000000 s wall time : 1.49137401580811 s ( x 55.6217140172258 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.072540 GB ] [ VIRT MEM : 5.165707 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.588107 s ] [ CPU TIME: 88.729313 s ] <<<<< .. Buffers : 17.57608 MB / core 77.38095 % in 2.97554492950439 s 58.7376708984375 MB Molecular integrals provided: Size of MO map 57.8327674865723 MB Number of MO integrals: 2975568 cpu time : 237.681688000000 s wall time : 3.47462296485901 s ( x 68.4050299568674 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.647442 GB ] [ VIRT MEM : 5.821247 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.032585 s ] [ CPU TIME: 324.728692 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.647442 GB ] [ VIRT MEM : 5.821247 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.033471 s ] [ CPU TIME: 324.791977 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 Read psi_coef 1 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.648262 GB ] [ VIRT MEM : 5.825157 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.054710 s ] [ CPU TIME: 326.297787 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.648262 GB ] [ VIRT MEM : 5.825157 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.055336 s ] [ CPU TIME: 326.342593 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.651279 GB ] [ VIRT MEM : 5.825157 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.075711 s ] [ CPU TIME: 327.788960 s ] <<<<< .. .. >>>>> [ RES MEM : 0.651352 GB ] [ VIRT MEM : 5.825157 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.148493 s ] [ CPU TIME: 332.902968 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 0.651352 GB ] [ VIRT MEM : 5.825157 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.149103 s ] [ CPU TIME: 332.945982 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 0.651352 GB ] [ VIRT MEM : 5.828144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.150270 s ] [ CPU TIME: 333.019220 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 0.664421 GB ] [ VIRT MEM : 5.851604 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.153032 s ] [ CPU TIME: 333.206567 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 0.664421 GB ] [ VIRT MEM : 5.851604 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.153627 s ] [ CPU TIME: 333.248655 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.664421 GB ] [ VIRT MEM : 5.851604 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.167280 s ] [ CPU TIME: 334.201735 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.664421 GB ] [ VIRT MEM : 5.851604 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.167872 s ] [ CPU TIME: 334.244480 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 1.033138 GB ] [ VIRT MEM : 7.734257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.405842 s ] [ CPU TIME: 351.096912 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 1.033138 GB ] [ VIRT MEM : 7.734257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.421372 s ] [ CPU TIME: 352.182449 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.034866 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.452554 s ] [ CPU TIME: 352.990741 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.034866 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.453175 s ] [ CPU TIME: 353.035157 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 1.034866 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.456520 s ] [ CPU TIME: 353.269863 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.034866 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.463743 s ] [ CPU TIME: 353.775418 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 1.035057 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.468422 s ] [ CPU TIME: 354.105077 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 1.035057 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.469068 s ] [ CPU TIME: 354.150964 s ] <<<<< .. .. >>>>> [ RES MEM : 1.035057 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.469672 s ] [ CPU TIME: 354.193243 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.035057 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.470744 s ] [ CPU TIME: 354.268376 s ] <<<<< .. .. >>>>> [ RES MEM : 1.035057 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.471018 s ] [ CPU TIME: 354.288105 s ] <<<<< .. * Nuclear repulsion energy 99.44981960704467 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.035057 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.471649 s ] [ CPU TIME: 354.332193 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 1.040165 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.479532 s ] [ CPU TIME: 354.888224 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 1.040165 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.480142 s ] [ CPU TIME: 354.931594 s ] <<<<< .. * Target maximum memory (GB) 170 * Number of occupation patterns 1 .. >>>>> [ RES MEM : 1.040646 GB ] [ VIRT MEM : 7.803463 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.481109 s ] [ CPU TIME: 354.987659 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.040646 GB ] [ VIRT MEM : 7.803463 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.481769 s ] [ CPU TIME: 355.034207 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.040882 GB ] [ VIRT MEM : 7.803463 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.484251 s ] [ CPU TIME: 355.207404 s ] <<<<< .. .. >>>>> [ RES MEM : 1.041073 GB ] [ VIRT MEM : 7.803463 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.484807 s ] [ CPU TIME: 355.247360 s ] <<<<< .. * Energy of state 1 -153.6478822939966 * S^2 of state 1 2.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.041195 GB ] [ VIRT MEM : 7.808216 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.630721 s ] [ CPU TIME: 365.568539 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.041195 GB ] [ VIRT MEM : 7.808216 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.631378 s ] [ CPU TIME: 365.615209 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 1.041195 GB ] [ VIRT MEM : 7.808216 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.633335 s ] [ CPU TIME: 365.753791 s ] <<<<< .. .. >>>>> [ RES MEM : 1.041195 GB ] [ VIRT MEM : 7.808216 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.633722 s ] [ CPU TIME: 365.781815 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 1.041195 GB ] [ VIRT MEM : 7.808216 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.633998 s ] [ CPU TIME: 365.801562 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 4 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.6478822939966 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of virtual MOs 0 * Number of active MOs 76 Active MOs: 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 1.042961 GB ] [ VIRT MEM : 7.818943 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.671677 s ] [ CPU TIME: 367.741241 s ] <<<<< .. n_d = 4 .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.043461 GB ] [ VIRT MEM : 7.818943 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.948494 s ] [ CPU TIME: 380.297295 s ] <<<<< .. .. >>>>> [ RES MEM : 1.043827 GB ] [ VIRT MEM : 7.818943 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.954653 s ] [ CPU TIME: 380.727183 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 9 * Number of unique beta determinants 7 * Number of unique alpha determinants 7 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.043865 GB ] [ VIRT MEM : 7.818951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.061097 s ] [ CPU TIME: 387.952836 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio -0.4633039092335043E-02 Summary at N_det = 9 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.64788229 # PT2 -0.68833083 0.00000000 # rPT2 -0.49359448 0.00000000 # # E+PT2 -154.33621313 0.00000000 # E+rPT2 -154.14147677 0.00000000 # ============ ============================= N_det = 9 N_states = 1 N_sop = 3 * State 1 < S^2 > = 2.00000000000000 E = -153.647882293997 Variance = 1.57312633367336 PT norm = 0.628113856084897 PT2 = -0.688330834309376 rPT2 = -0.493594477776524 E+PT2 = -154.336213128306 +/- 0.000000000000000E+000 E+rPT2 = -154.141476771773 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.043865 GB ] [ VIRT MEM : 7.818951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.062798 s ] [ CPU TIME: 388.070059 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 = 99.4498196070447 Ven = -556.979391618011 Vee = 150.104772140917 Vecp = 0.000000000000000E+000 T = 153.776917576052 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.044724 GB ] [ VIRT MEM : 7.818951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.101558 s ] [ CPU TIME: 390.731577 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.044724 GB ] [ VIRT MEM : 7.818951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.115631 s ] [ CPU TIME: 391.693669 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.044724 GB ] [ VIRT MEM : 7.818951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.118406 s ] [ CPU TIME: 391.878069 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.044960 GB ] [ VIRT MEM : 7.818951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.147018 s ] [ CPU TIME: 393.842158 s ] <<<<< .. * Energy of state 1 -153.6823497515611 * S^2 of state 1 2.000000000000000 * Saved determinants 9 -------------------------------------------------------------------------------- * Number of unique beta determinants 7 * Number of unique alpha determinants 7 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.045139 GB ] [ VIRT MEM : 7.818951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.236569 s ] [ CPU TIME: 400.071296 s ] <<<<< .. * Number of generators 9 .. >>>>> [ RES MEM : 1.045139 GB ] [ VIRT MEM : 7.818951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.236862 s ] [ CPU TIME: 400.092515 s ] <<<<< .. * Number of selectors 9 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.6823497515611 .. >>>>> [ RES MEM : 1.048660 GB ] [ VIRT MEM : 7.821938 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.243367 s ] [ CPU TIME: 400.546175 s ] <<<<< .. * Number of generators 9 .. >>>>> [ RES MEM : 1.048660 GB ] [ VIRT MEM : 7.821938 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.243650 s ] [ CPU TIME: 400.566478 s ] <<<<< .. * Number of selectors 9 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 9 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3567537032067776E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 8 -154.2876868818 0.00 1.5102303004 0.2805059758 0.1942 ========== ================= =========== =============== =============== ================= n_d = 9 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.051765 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.456999 s ] [ CPU TIME: 414.289329 s ] <<<<< .. * Number of generators 9 .. >>>>> [ RES MEM : 1.051765 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.457296 s ] [ CPU TIME: 414.310497 s ] <<<<< .. * Number of selectors 9 * 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 0.6375447778983334E-01 Summary at N_det = 9 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.68234975 # PT2 -0.60533713 0.00000000 # rPT2 -0.47273276 0.00000000 # # E+PT2 -154.28768688 0.00000000 # E+rPT2 -154.15508252 0.00000000 # ============ ============================= N_det = 9 N_states = 1 N_sop = 3 * State 1 < S^2 > = 2.00000000000000 E = -153.682349751561 Variance = 1.51023030044653 PT norm = 0.529628148596557 PT2 = -0.605337130194364 rPT2 = -0.472732764736129 E+PT2 = -154.287686881755 +/- 0.000000000000000E+000 E+rPT2 = -154.155082516297 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.043703420388 Vee = 150.067341221051 Vecp = 0.000000000000000E+000 T = 153.844192840731 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4936 -154.46339283 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.051785 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.508493 s ] [ CPU TIME: 417.871435 s ] <<<<< .. * Energy of state 1 -153.7027553967526 * S^2 of state 1 2.000000000000000 * Saved determinants 22 -------------------------------------------------------------------------------- * Number of unique beta determinants 14 * Number of unique alpha determinants 16 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.051960 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.574208 s ] [ CPU TIME: 422.434546 s ] <<<<< .. * Number of generators 22 .. >>>>> [ RES MEM : 1.051960 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.574514 s ] [ CPU TIME: 422.456350 s ] <<<<< .. * Number of selectors 22 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7027553967526 .. >>>>> [ RES MEM : 1.051960 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.578838 s ] [ CPU TIME: 422.758236 s ] <<<<< .. * Number of generators 22 .. >>>>> [ RES MEM : 1.051960 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.579118 s ] [ CPU TIME: 422.778403 s ] <<<<< .. * Number of selectors 22 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 22 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3708332553505897E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 21 -154.2688821537 0.00 1.4635374183 0.2497689833 0.2047 ========== ================= =========== =============== =============== ================= n_d = 22 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.052608 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.834576 s ] [ CPU TIME: 439.790754 s ] <<<<< .. * Number of generators 22 .. >>>>> [ RES MEM : 1.052608 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.834826 s ] [ CPU TIME: 439.810551 s ] <<<<< .. * Number of selectors 22 * 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 0.1040322118447035 Summary at N_det = 22 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.70275540 # PT2 -0.56612676 0.00000000 # rPT2 -0.45298512 0.00000000 # # E+PT2 -154.26888215 0.00000000 # E+rPT2 -154.15574052 0.00000000 # ============ ============================= N_det = 22 N_states = 1 N_sop = 10 * State 1 < S^2 > = 2.00000000000000 E = -153.702755396753 Variance = 1.46353741826019 PT norm = 0.499768929920276 PT2 = -0.566126756975080 rPT2 = -0.452985123277778 E+PT2 = -154.268882153728 +/- 0.000000000000000E+000 E+rPT2 = -154.155740520030 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.073220512818 Vee = 150.043450633423 Vecp = 0.000000000000000E+000 T = 153.877194875597 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4727 -154.17083427 -0.4936 -154.31827845 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.055908 GB ] [ VIRT MEM : 7.970909 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.917444 s ] [ CPU TIME: 445.599810 s ] <<<<< .. * Energy of state 1 -153.7135120764209 * S^2 of state 1 2.000000000000000 * Saved determinants 52 -------------------------------------------------------------------------------- * Number of unique beta determinants 32 * Number of unique alpha determinants 34 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.055962 GB ] [ VIRT MEM : 7.970909 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.976600 s ] [ CPU TIME: 449.703719 s ] <<<<< .. * Number of generators 50 .. >>>>> [ RES MEM : 1.055962 GB ] [ VIRT MEM : 7.970909 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.976886 s ] [ CPU TIME: 449.724603 s ] <<<<< .. * Number of selectors 50 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7135120764209 .. >>>>> [ RES MEM : 1.055962 GB ] [ VIRT MEM : 7.970909 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.981542 s ] [ CPU TIME: 450.049185 s ] <<<<< .. * Number of generators 50 .. >>>>> [ RES MEM : 1.055962 GB ] [ VIRT MEM : 7.970909 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.981822 s ] [ CPU TIME: 450.069337 s ] <<<<< .. * Number of selectors 50 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 50 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4033191129565239E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 49 -154.2600450581 0.00 1.4335926020 0.2375737537 0.2428 ========== ================= =========== =============== =============== ================= n_d = 52 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.056427 GB ] [ VIRT MEM : 7.970909 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.241180 s ] [ CPU TIME: 466.612742 s ] <<<<< .. * Number of generators 50 .. >>>>> [ RES MEM : 1.056427 GB ] [ VIRT MEM : 7.970909 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.241514 s ] [ CPU TIME: 466.636873 s ] <<<<< .. * Number of selectors 50 * 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 0.1254599058101293 Summary at N_det = 52 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.71351208 # PT2 -0.54653298 0.00000000 # rPT2 -0.44161649 0.00000000 # # E+PT2 -154.26004506 0.00000000 # E+rPT2 -154.15512857 0.00000000 # ============ ============================= N_det = 52 N_states = 1 N_sop = 12 * State 1 < S^2 > = 2.00000000000000 E = -153.713512076421 Variance = 1.43359260203494 PT norm = 0.487415381072505 PT2 = -0.546532981632808 rPT2 = -0.441616493559396 E+PT2 = -154.260045058054 +/- 0.000000000000000E+000 E+rPT2 = -154.155128569980 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.085488649999 Vee = 150.029442660054 Vecp = 0.000000000000000E+000 T = 153.892714306479 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4530 -154.13135726 -0.4727 -154.15760615 -0.4936 -154.26903829 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.056965 GB ] [ VIRT MEM : 7.978996 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.283576 s ] [ CPU TIME: 469.576005 s ] <<<<< .. * Energy of state 1 -153.7340090960780 * S^2 of state 1 2.000000000000000 * Saved determinants 106 -------------------------------------------------------------------------------- * Number of unique beta determinants 59 * Number of unique alpha determinants 61 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.057121 GB ] [ VIRT MEM : 7.978996 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.363791 s ] [ CPU TIME: 475.177184 s ] <<<<< .. * Number of generators 104 .. >>>>> [ RES MEM : 1.057121 GB ] [ VIRT MEM : 7.978996 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.364066 s ] [ CPU TIME: 475.197839 s ] <<<<< .. * Number of selectors 104 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7340090960780 .. >>>>> [ RES MEM : 1.057121 GB ] [ VIRT MEM : 7.978996 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.368434 s ] [ CPU TIME: 475.506268 s ] <<<<< .. * Number of generators 104 .. >>>>> [ RES MEM : 1.057121 GB ] [ VIRT MEM : 7.978996 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.368708 s ] [ CPU TIME: 475.526240 s ] <<<<< .. * Number of selectors 104 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 104 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4618034064769745E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 102 -154.2479902625 0.00 1.3900666427 0.2145646805 0.4513 ========== ================= =========== =============== =============== ================= n_d = 106 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.057121 GB ] [ VIRT MEM : 7.978996 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.837837 s ] [ CPU TIME: 507.494824 s ] <<<<< .. * Number of generators 104 .. >>>>> [ RES MEM : 1.057121 GB ] [ VIRT MEM : 7.978996 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.838123 s ] [ CPU TIME: 507.515116 s ] <<<<< .. * Number of selectors 104 * 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 0.1653752099045234 Summary at N_det = 106 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.73400910 # PT2 -0.51398117 0.00000000 # rPT2 -0.42318139 0.00000000 # # E+PT2 -154.24799026 0.00000000 # E+rPT2 -154.15719048 0.00000000 # ============ ============================= N_det = 106 N_states = 1 N_sop = 26 * State 1 < S^2 > = 2.00000000000000 E = -153.734009096078 Variance = 1.39006664273961 PT norm = 0.463211269814693 PT2 = -0.513981166453821 rPT2 = -0.423181387301070 E+PT2 = -154.247990262532 +/- 0.000000000000000E+000 E+rPT2 = -154.157190483379 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.081362081234 Vee = 149.992753799007 Vecp = 0.000000000000000E+000 T = 153.904779579104 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4416 -154.20452210 -0.4530 -154.18005430 -0.4727 -154.17250583 -0.4936 -154.24089718 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.076061 GB ] [ VIRT MEM : 8.002548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.899107 s ] [ CPU TIME: 511.707006 s ] <<<<< .. * Energy of state 1 -153.7564718028935 * S^2 of state 1 2.000000000000000 * Saved determinants 214 -------------------------------------------------------------------------------- * Number of unique beta determinants 106 * Number of unique alpha determinants 123 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.076256 GB ] [ VIRT MEM : 8.002548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.046681 s ] [ CPU TIME: 521.916429 s ] <<<<< .. * Number of generators 206 .. >>>>> [ RES MEM : 1.076256 GB ] [ VIRT MEM : 8.002548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.047014 s ] [ CPU TIME: 521.940196 s ] <<<<< .. * Number of selectors 206 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7564718028935 .. >>>>> [ RES MEM : 1.076256 GB ] [ VIRT MEM : 8.002548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.051264 s ] [ CPU TIME: 522.231729 s ] <<<<< .. * Number of generators 206 .. >>>>> [ RES MEM : 1.076256 GB ] [ VIRT MEM : 8.002548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.051551 s ] [ CPU TIME: 522.252439 s ] <<<<< .. * Number of selectors 206 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 206 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.5787557438015938E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 202 -154.2341035249 0.00 1.3367220071 0.1908906550 0.7477 ========== ================= =========== =============== =============== ================= n_d = 214 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.076271 GB ] [ VIRT MEM : 8.002548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.888998 s ] [ CPU TIME: 579.947280 s ] <<<<< .. * Number of generators 206 .. >>>>> [ RES MEM : 1.076271 GB ] [ VIRT MEM : 8.002548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.889277 s ] [ CPU TIME: 579.967200 s ] <<<<< .. * Number of selectors 206 * 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 0.2095319623426666 Summary at N_det = 214 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.75647180 # PT2 -0.47763172 0.00000000 # rPT2 -0.40107101 0.00000000 # # E+PT2 -154.23410352 0.00000000 # E+rPT2 -154.15754282 0.00000000 # ============ ============================= N_det = 214 N_states = 1 N_sop = 45 * State 1 < S^2 > = 2.00000000000000 E = -153.756471802893 Variance = 1.33672200709524 PT norm = 0.436910351191334 PT2 = -0.477631722007263 rPT2 = -0.401071013539889 E+PT2 = -154.234103524901 +/- 0.000000000000000E+000 E+rPT2 = -154.157542816433 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.099780875263 Vee = 149.966951850052 Vecp = 0.000000000000000E+000 T = 153.926537615272 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4232 -154.16393396 -0.4416 -154.18114092 -0.4530 -154.17540247 -0.4727 -154.17260771 -0.4936 -154.21705552 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.183006 GB ] [ VIRT MEM : 8.108574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.203282 s ] [ CPU TIME: 602.225016 s ] <<<<< .. * Energy of state 1 -153.7885103850050 * S^2 of state 1 2.000000000000000 * Saved determinants 431 -------------------------------------------------------------------------------- * Number of unique beta determinants 193 * Number of unique alpha determinants 217 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.183006 GB ] [ VIRT MEM : 8.108574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.333066 s ] [ CPU TIME: 611.148722 s ] <<<<< .. * Number of generators 420 .. >>>>> [ RES MEM : 1.183006 GB ] [ VIRT MEM : 8.108574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.333363 s ] [ CPU TIME: 611.170257 s ] <<<<< .. * Number of selectors 420 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7885103850050 .. >>>>> [ RES MEM : 1.183006 GB ] [ VIRT MEM : 8.108574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.337778 s ] [ CPU TIME: 611.482595 s ] <<<<< .. * Number of generators 420 .. >>>>> [ RES MEM : 1.183006 GB ] [ VIRT MEM : 8.108574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.338050 s ] [ CPU TIME: 611.502428 s ] <<<<< .. * Number of selectors 420 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 420 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8137678354978561E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 302 -154.2193584556 0.315E-02 1.2679900404 0.1619031524 1.0000 414 -154.2195040076 0.00 1.2639642549 0.1624457436 1.2636 ========== ================= =========== =============== =============== ================= n_d = 431 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.183056 GB ] [ VIRT MEM : 8.107182 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.621175 s ] [ CPU TIME: 699.831127 s ] <<<<< .. * Number of generators 420 .. >>>>> [ RES MEM : 1.183056 GB ] [ VIRT MEM : 8.107182 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.621529 s ] [ CPU TIME: 699.857237 s ] <<<<< .. * Number of selectors 420 * 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 0.2717488996539815 Summary at N_det = 431 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.78851039 # PT2 -0.43099362 0.00000000 # rPT2 -0.37076451 0.00000000 # # E+PT2 -154.21950401 0.00000000 # E+rPT2 -154.15927489 0.00000000 # ============ ============================= N_det = 431 N_states = 1 N_sop = 85 * State 1 < S^2 > = 2.00000000000000 E = -153.788510385005 Variance = 1.26396425485615 PT norm = 0.403045584985660 PT2 = -0.430993622573909 rPT2 = -0.370764506606471 E+PT2 = -154.219504007579 +/- 0.000000000000000E+000 E+rPT2 = -154.159274891611 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.140365044749 Vee = 149.937959560182 Vecp = 0.000000000000000E+000 T = 153.964075492517 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4011 -154.18046480 -0.4232 -154.17425710 -0.4416 -154.17925578 -0.4530 -154.17667497 -0.4727 -154.17481778 -0.4936 -154.20200453 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.618851 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.049455 s ] [ CPU TIME: 730.279115 s ] <<<<< .. * Energy of state 1 -153.8261867336500 * S^2 of state 1 2.000000000000000 * Saved determinants 869 -------------------------------------------------------------------------------- * Number of unique beta determinants 341 * Number of unique alpha determinants 389 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.619045 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.267509 s ] [ CPU TIME: 745.276663 s ] <<<<< .. * Number of generators 839 .. >>>>> [ RES MEM : 1.619045 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.267791 s ] [ CPU TIME: 745.297967 s ] <<<<< .. * Number of selectors 839 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8261867336500 .. >>>>> [ RES MEM : 1.619045 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.272136 s ] [ CPU TIME: 745.609143 s ] <<<<< .. * Number of generators 839 .. >>>>> [ RES MEM : 1.619045 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.272436 s ] [ CPU TIME: 745.630727 s ] <<<<< .. * Number of selectors 839 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 839 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1288088981062174E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 347 -154.2079557950 0.412E-02 1.1763740922 0.1369770666 1.0133 751 -154.2098926137 0.284E-02 1.1813634198 0.1377235809 2.0147 831 -154.2066733671 0.00 1.1691021204 0.1368658482 2.3266 ========== ================= =========== =============== =============== ================= n_d = 869 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.622551 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.618197 s ] [ CPU TIME: 906.326376 s ] <<<<< .. * Number of generators 839 .. >>>>> [ RES MEM : 1.622551 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.618460 s ] [ CPU TIME: 906.344991 s ] <<<<< .. * Number of selectors 839 * 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 0.3446744153781475 Summary at N_det = 869 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.82618673 # PT2 -0.38048663 0.00000000 # rPT2 -0.33468033 0.00000000 # # E+PT2 -154.20667337 0.00000000 # E+rPT2 -154.16086706 0.00000000 # ============ ============================= N_det = 869 N_states = 1 N_sop = 143 * State 1 < S^2 > = 2.00000000000000 E = -153.826186733650 Variance = 1.16910212036320 PT norm = 0.369953846056982 PT2 = -0.380486633434255 rPT2 = -0.334680326647638 E+PT2 = -154.206673367084 +/- 0.000000000000000E+000 E+rPT2 = -154.160867060298 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.121410967219 Vee = 149.864499010525 Vecp = 0.000000000000000E+000 T = 153.980905616000 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3708 -154.17563441 -0.4011 -154.17762736 -0.4232 -154.17542448 -0.4416 -154.17781850 -0.4530 -154.17658023 -0.4727 -154.17550484 -0.4936 -154.19238057 =========== =================== * Number of unique alpha determinants 667 * Number of unique beta determinants 562 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 1.623096 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.670772 s ] [ CPU TIME: 909.954282 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 1.623096 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.671570 s ] [ CPU TIME: 910.010250 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.623096 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.672138 s ] [ CPU TIME: 910.050268 s ] <<<<< .. .. >>>>> [ RES MEM : 1.623096 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.672435 s ] [ CPU TIME: 910.070660 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1748 * Number of threads for diagonalization 72 * Memory(Gb) 0.4413202404975891E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -153.8262024935 2.000011 0.255E-01 2 -153.8752376663 2.000019 0.291E-02 3 -153.8763964821 2.000003 0.178E-03 4 -153.8765348891 2.000000 0.332E-05 5 -153.8765398846 2.000000 0.176E-06 6 -153.8765401063 2.000000 0.971E-08 7 -153.8765401198 2.000000 0.301E-09 8 -153.8765401203 2.000000 0.847E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.625725 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.704802 s ] [ CPU TIME: 912.356210 s ] <<<<< .. .. >>>>> [ RES MEM : 1.625725 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.705111 s ] [ CPU TIME: 912.378686 s ] <<<<< .. * Energy of state 1 -153.8765401203024 * S^2 of state 1 2.000000004253177 * Saved determinants 1748 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.625778 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.861644 s ] [ CPU TIME: 922.389958 s ] <<<<< .. * Number of generators 1707 .. >>>>> [ RES MEM : 1.625778 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.861931 s ] [ CPU TIME: 922.411180 s ] <<<<< .. * Number of selectors 1707 * Number of comb teeth 49 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8765401203024 .. >>>>> [ RES MEM : 1.625778 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.873996 s ] [ CPU TIME: 923.261622 s ] <<<<< .. * Number of generators 1707 .. >>>>> [ RES MEM : 1.625778 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.874296 s ] [ CPU TIME: 923.282500 s ] <<<<< .. * Number of selectors 1707 * Number of comb teeth 49 * pt2_n_tasks_max 1 * Number of tasks 1707 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2240196574479341E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1928128468 0.356E-03 1.0472277774 0.1042008887 1.3764 ========== ================= =========== =============== =============== ================= n_d = 1748 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.213226 GB ] [ VIRT MEM : 8.286629 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.688167 s ] [ CPU TIME: 1042.520991 s ] <<<<< .. * Number of generators 1707 .. >>>>> [ RES MEM : 1.213226 GB ] [ VIRT MEM : 8.286629 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.688521 s ] [ CPU TIME: 1042.545173 s ] <<<<< .. * Number of selectors 1707 * 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 0.4412703480253088 Summary at N_det = 1748 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.87654012 # PT2 -0.31652287 0.00008629 # rPT2 -0.28664077 0.00007814 # # E+PT2 -154.19306299 0.00008629 # E+rPT2 -154.16318089 0.00007814 # ============ ============================= N_det = 1748 N_states = 1 N_sop = 278 * State 1 < S^2 > = 2.00000000425318 E = -153.876540120302 Variance = 1.04858087371249 PT norm = 0.322876594124207 PT2 = -0.316522870988890 rPT2 = -0.286640772525338 E+PT2 = -154.193062991291 +/- 8.628859302024121E-005 E+rPT2 = -154.163180892828 +/- 7.814231207423422E-005 ----- Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.061336321080 Vee = 149.746078988484 Vecp = 0.000000000000000E+000 T = 153.988897605249 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3347 -154.17698699 -0.3708 -154.17649314 -0.4011 -154.17715458 -0.4232 -154.17613766 -0.4416 -154.17732131 -0.4530 -154.17667348 -0.4727 -154.17603172 =========== =================== * Number of unique alpha determinants 1288 * Number of unique beta determinants 954 .. >>>>> [ RES MEM : 1.213650 GB ] [ VIRT MEM : 8.286629 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.747939 s ] [ CPU TIME: 1046.466102 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 3499 * Number of threads for diagonalization 72 * Memory(Gb) 0.8569914847612381E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -153.8765450778 2.000003 0.218E-01 2 -153.9259127986 2.000012 0.218E-02 3 -153.9269263673 2.000003 0.130E-03 4 -153.9270448247 2.000000 0.243E-05 5 -153.9270495289 2.000000 0.907E-07 6 -153.9270497048 2.000000 0.383E-08 7 -153.9270497113 2.000000 0.175E-09 8 -153.9270497116 2.000000 0.780E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.218464 GB ] [ VIRT MEM : 8.286629 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.796042 s ] [ CPU TIME: 1049.750849 s ] <<<<< .. .. >>>>> [ RES MEM : 1.218464 GB ] [ VIRT MEM : 8.286629 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.796394 s ] [ CPU TIME: 1049.774361 s ] <<<<< .. * Energy of state 1 -153.9270497115670 * S^2 of state 1 2.000000021699075 * Saved determinants 3499 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.218506 GB ] [ VIRT MEM : 8.286629 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.916955 s ] [ CPU TIME: 1056.086745 s ] <<<<< .. * Number of generators 3430 .. >>>>> [ RES MEM : 1.218506 GB ] [ VIRT MEM : 8.286629 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.917269 s ] [ CPU TIME: 1056.108337 s ] <<<<< .. * Number of selectors 3430 * Number of comb teeth 67 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.9270497115670 .. >>>>> [ RES MEM : 1.211624 GB ] [ VIRT MEM : 8.279667 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.928135 s ] [ CPU TIME: 1056.887603 s ] <<<<< .. * Number of generators 3430 .. >>>>> [ RES MEM : 1.211624 GB ] [ VIRT MEM : 8.279667 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.928444 s ] [ CPU TIME: 1056.909800 s ] <<<<< .. * Number of selectors 3430 * Number of comb teeth 67 * pt2_n_tasks_max 1 * Number of tasks 3430 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4136581756174564E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1849940822 0.350E-03 0.9177477652 0.0783809859 2.1682 ========== ================= =========== =============== =============== ================= n_d = 3499 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.229286 GB ] [ VIRT MEM : 8.264416 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.367020 s ] [ CPU TIME: 1225.146641 s ] <<<<< .. * Number of generators 3430 .. >>>>> [ RES MEM : 1.229286 GB ] [ VIRT MEM : 8.264416 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.367335 s ] [ CPU TIME: 1225.169550 s ] <<<<< .. * Number of selectors 3430 * Number of comb teeth 67 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5355760288929438 Summary at N_det = 3499 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.92704971 # PT2 -0.25897672 0.00013519 # rPT2 -0.24010573 0.00012534 # # E+PT2 -154.18602643 0.00013519 # E+rPT2 -154.16715544 0.00012534 # ============ ============================= N_det = 3499 N_states = 1 N_sop = 515 * State 1 < S^2 > = 2.00000002169907 E = -153.927049711567 Variance = 0.922978735037959 PT norm = 0.280347116735692 PT2 = -0.258976722608888 rPT2 = -0.240105731302528 E+PT2 = -154.186026434176 +/- 1.351857594956348E-004 E+rPT2 = -154.167155442870 +/- 1.253351085703835E-004 ----- Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.118465143589 Vee = 149.713112661315 Vecp = 0.000000000000000E+000 T = 154.028483163662 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2866 -154.18766283 -0.3347 -154.18279857 -0.3708 -154.18089987 -0.4011 -154.18034071 -0.4232 -154.17925913 -0.4416 -154.17959799 -0.4530 -154.17899086 =========== =================== * Number of unique alpha determinants 2456 * Number of unique beta determinants 1651 .. >>>>> [ RES MEM : 1.229824 GB ] [ VIRT MEM : 8.264416 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.434347 s ] [ CPU TIME: 1229.853893 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 7001 * Number of threads for diagonalization 72 * Memory(Gb) 0.1666473224759102E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -153.9270994745 2.000028 0.189E-01 2 -153.9774086057 2.000009 0.148E-02 3 -153.9782197797 2.000002 0.112E-03 4 -153.9783256222 2.000000 0.178E-05 5 -153.9783291387 2.000000 0.654E-07 6 -153.9783292580 2.000000 0.302E-08 7 -153.9783292634 2.000000 0.186E-09 8 -153.9783292637 2.000000 0.116E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.233669 GB ] [ VIRT MEM : 8.266518 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.523161 s ] [ CPU TIME: 1236.160838 s ] <<<<< .. .. >>>>> [ RES MEM : 1.231792 GB ] [ VIRT MEM : 8.263378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.523798 s ] [ CPU TIME: 1236.206934 s ] <<<<< .. * Energy of state 1 -153.9783292636741 * S^2 of state 1 2.000000026071115 * Saved determinants 7001 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.231792 GB ] [ VIRT MEM : 8.263378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.743836 s ] [ CPU TIME: 1247.114453 s ] <<<<< .. * Number of generators 6871 .. >>>>> [ RES MEM : 1.231792 GB ] [ VIRT MEM : 8.263378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.744136 s ] [ CPU TIME: 1247.136440 s ] <<<<< .. * Number of selectors 6871 * Number of comb teeth 80 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.9783292636741 .. >>>>> [ RES MEM : 1.232800 GB ] [ VIRT MEM : 8.263378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.754604 s ] [ CPU TIME: 1247.865133 s ] <<<<< .. * Number of generators 6871 .. >>>>> [ RES MEM : 1.232800 GB ] [ VIRT MEM : 8.263378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.754893 s ] [ CPU TIME: 1247.886025 s ] <<<<< .. * Number of selectors 6871 * Number of comb teeth 80 * pt2_n_tasks_max 1 * Number of tasks 6871 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7929270032793284E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1814216884 0.872E-03 0.7797740739 0.0570530730 3.7185 39 -154.1821076316 0.784E-04 0.7821936520 0.0572524264 4.7403 ========== ================= =========== =============== =============== ================= n_d = 7001 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.190735 GB ] [ VIRT MEM : 8.213951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.776941 s ] [ CPU TIME: 1593.792184 s ] <<<<< .. * Number of generators 6871 .. >>>>> [ RES MEM : 1.190735 GB ] [ VIRT MEM : 8.213951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.777213 s ] [ CPU TIME: 1593.813825 s ] <<<<< .. * Number of selectors 6871 * 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 0.6299889032043472 Summary at N_det = 7001 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.97832926 # PT2 -0.20377934 0.00006745 # rPT2 -0.19274433 0.00006380 # # E+PT2 -154.18210861 0.00006745 # E+rPT2 -154.17107360 0.00006380 # ============ ============================= N_det = 7001 N_states = 1 N_sop = 938 * State 1 < S^2 > = 2.00000002607112 E = -153.978329263674 Variance = 0.782208963683847 PT norm = 0.239274045435253 PT2 = -0.203779344534997 rPT2 = -0.192744332732910 E+PT2 = -154.182108608209 +/- 6.745191945789840E-005 E+rPT2 = -154.171073596407 +/- 6.379927875974595E-005 ----- Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.137996395744 Vee = 149.652722849793 Vecp = 0.000000000000000E+000 T = 154.057124675232 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2401 -154.18701911 -0.2866 -154.18729524 -0.3347 -154.18485916 -0.3708 -154.18330380 -0.4011 -154.18256200 -0.4232 -154.18160640 -0.4416 -154.18159593 =========== =================== * Number of unique alpha determinants 4572 * Number of unique beta determinants 2736 .. >>>>> [ RES MEM : 1.191574 GB ] [ VIRT MEM : 8.213951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.966454 s ] [ CPU TIME: 1607.231334 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 14006 * Number of threads for diagonalization 72 * Memory(Gb) 0.3220577910542488E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -153.9783349932 2.000003 0.159E-01 2 -154.0261998133 2.000007 0.806E-03 3 -154.0269492386 2.000001 0.137E-03 4 -154.0270522787 2.000000 0.219E-05 5 -154.0270572376 2.000000 0.877E-07 6 -154.0270574391 2.000000 0.527E-08 7 -154.0270574501 2.000000 0.435E-09 8 -154.0270574509 2.000000 0.256E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.206863 GB ] [ VIRT MEM : 8.229626 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.158652 s ] [ CPU TIME: 1621.033790 s ] <<<<< .. .. >>>>> [ RES MEM : 1.201256 GB ] [ VIRT MEM : 8.220219 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.159859 s ] [ CPU TIME: 1621.121039 s ] <<<<< .. * Energy of state 1 -154.0270574508903 * S^2 of state 1 2.000000001607221 * Saved determinants 14006 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.202904 GB ] [ VIRT MEM : 8.220219 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.497840 s ] [ CPU TIME: 1636.904540 s ] <<<<< .. * Number of generators 13746 .. >>>>> [ RES MEM : 1.202904 GB ] [ VIRT MEM : 8.220219 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.498161 s ] [ CPU TIME: 1636.928291 s ] <<<<< .. * Number of selectors 13746 * Number of comb teeth 91 * pt2_n_tasks_max 2 * PT2 Energy denominator -154.0270574508903 .. >>>>> [ RES MEM : 1.195816 GB ] [ VIRT MEM : 8.213951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.511198 s ] [ CPU TIME: 1637.850119 s ] <<<<< .. * Number of generators 13746 .. >>>>> [ RES MEM : 1.195816 GB ] [ VIRT MEM : 8.213951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.511528 s ] [ CPU TIME: 1637.873836 s ] <<<<< .. * Number of selectors 13746 * Number of comb teeth 91 * pt2_n_tasks_max 2 * Number of tasks 13988 * Number of fragmented tasks 242 * Number of threads for PT2 72 * Memory (Gb) 0.1551934086531401 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1812236198 0.759E-03 0.6406746137 0.0401185099 3.3197 14 -154.1814906844 0.204E-03 0.6403649714 0.0402354707 4.6252 22 -154.1813385379 0.172E-03 0.6390103456 0.0402288484 5.7333 ========== ================= =========== =============== =============== ================= n_d = 14006 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.380627 GB ] [ VIRT MEM : 8.382259 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.339091 s ] [ CPU TIME: 2047.685895 s ] <<<<< .. * Number of generators 13746 .. >>>>> [ RES MEM : 1.380627 GB ] [ VIRT MEM : 8.382259 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.339426 s ] [ CPU TIME: 2047.710232 s ] <<<<< .. * Number of selectors 13746 * Number of comb teeth 91 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7176108676303883 Summary at N_det = 14006 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.02705745 # PT2 -0.15428109 0.00017160 # rPT2 -0.14831456 0.00016496 # # E+PT2 -154.18133854 0.00017160 # E+rPT2 -154.17537201 0.00016496 # ============ ============================= N_det = 14006 N_states = 1 N_sop = 1789 * State 1 < S^2 > = 2.00000000160722 E = -154.027057450890 Variance = 0.639010345589587 PT norm = 0.200571305139914 PT2 = -0.154281087056596 rPT2 = -0.148314562980201 E+PT2 = -154.181338537947 +/- 1.715951744590338E-004 E+rPT2 = -154.175372013870 +/- 1.649590613790975E-004 ----- Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.162531749799 Vee = 149.594548474799 Vecp = 0.000000000000000E+000 T = 154.091106217065 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1927 -154.18972090 -0.2401 -154.18852666 -0.2866 -154.18818763 -0.3347 -154.18652620 -0.3708 -154.18525294 -0.4011 -154.18450540 -0.4232 -154.18366970 =========== =================== * Number of unique alpha determinants 8534 * Number of unique beta determinants 4464 .. >>>>> [ RES MEM : 1.382317 GB ] [ VIRT MEM : 8.382259 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.444260 s ] [ CPU TIME: 2055.082904 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 28024 * Number of threads for diagonalization 72 * Memory(Gb) 0.6250086054205894E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.0270596022 2.000001 0.114E-01 2 -154.0650682053 2.000003 0.526E-03 3 -154.0657834379 2.000000 0.126E-03 4 -154.0658727333 2.000000 0.271E-05 5 -154.0658790421 2.000000 0.118E-06 6 -154.0658793160 2.000000 0.672E-08 7 -154.0658793318 2.000000 0.457E-09 8 -154.0658793328 2.000000 0.322E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.408722 GB ] [ VIRT MEM : 8.416279 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.978441 s ] [ CPU TIME: 2092.843184 s ] <<<<< .. .. >>>>> [ RES MEM : 1.397629 GB ] [ VIRT MEM : 8.397305 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.981968 s ] [ CPU TIME: 2093.093898 s ] <<<<< .. * Energy of state 1 -154.0658793327824 * S^2 of state 1 2.000000027350236 * Saved determinants 28024 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.388844 GB ] [ VIRT MEM : 8.384605 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31.548815 s ] [ CPU TIME: 2120.382691 s ] <<<<< .. * Number of generators 27447 .. >>>>> [ RES MEM : 1.388844 GB ] [ VIRT MEM : 8.384605 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31.549227 s ] [ CPU TIME: 2120.412624 s ] <<<<< .. * Number of selectors 27447 * Number of comb teeth 99 * pt2_n_tasks_max 3 * PT2 Energy denominator -154.0658793327824 .. >>>>> [ RES MEM : 1.390343 GB ] [ VIRT MEM : 8.386280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31.566667 s ] [ CPU TIME: 2121.647306 s ] <<<<< .. * Number of generators 27447 .. >>>>> [ RES MEM : 1.390343 GB ] [ VIRT MEM : 8.386280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31.567013 s ] [ CPU TIME: 2121.672642 s ] <<<<< .. * Number of selectors 27447 * Number of comb teeth 99 * pt2_n_tasks_max 3 * Number of tasks 27993 * Number of fragmented tasks 273 * Number of threads for PT2 72 * Memory (Gb) 0.3070427316799760 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1817657056 0.101E-02 0.5132068572 0.0282747820 4.0861 5 -154.1815651720 0.523E-03 0.5126689704 0.0282084776 5.1709 12 -154.1821375456 0.287E-03 0.5149038466 0.0283578684 6.1942 14 -154.1820023603 0.272E-03 0.5142260702 0.0283279754 8.4802 29 -154.1818731571 0.146E-03 0.5128796156 0.0283210380 9.7368 36 -154.1817370566 0.889E-04 0.5122280707 0.0282925250 10.7589 ========== ================= =========== =============== =============== ================= n_d = 28024 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.682549 GB ] [ VIRT MEM : 8.640881 GB ] <<<<< .. .. >>>>> [ WALL TIME: 42.447948 s ] [ CPU TIME: 2889.398058 s ] <<<<< .. * Number of generators 27447 .. >>>>> [ RES MEM : 1.682549 GB ] [ VIRT MEM : 8.640881 GB ] <<<<< .. .. >>>>> [ WALL TIME: 42.448316 s ] [ CPU TIME: 2889.424812 s ] <<<<< .. * Number of selectors 27447 * Number of comb teeth 99 * pt2_n_tasks_max 3 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7866662125706395 Summary at N_det = 28024 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.06587933 # PT2 -0.11592895 0.00009343 # rPT2 -0.11273813 0.00009085 # # E+PT2 -154.18180828 0.00009343 # E+rPT2 -154.17861747 0.00009085 # ============ ============================= N_det = 28024 N_states = 1 N_sop = 3319 * State 1 < S^2 > = 2.00000002735024 E = -154.065879332782 Variance = 0.512740965288201 PT norm = 0.168234605052466 PT2 = -0.115928947635039 rPT2 = -0.112738133507467 E+PT2 = -154.181808280417 +/- 9.342612466756339E-005 E+rPT2 = -154.178617466290 +/- 9.085467547773623E-005 ----- Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.154399824619 Vee = 149.529967758041 Vecp = 0.000000000000000E+000 T = 154.108733126751 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1483 -154.18890198 -0.1927 -154.18929918 -0.2401 -154.18877093 -0.2866 -154.18849975 -0.3347 -154.18734939 -0.3708 -154.18636136 -0.4011 -154.18571444 =========== =================== * Number of unique alpha determinants 15594 * Number of unique beta determinants 7704 .. >>>>> [ RES MEM : 1.682285 GB ] [ VIRT MEM : 8.636971 GB ] <<<<< .. .. >>>>> [ WALL TIME: 42.682526 s ] [ CPU TIME: 2906.092662 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 56059 * Number of threads for diagonalization 72 * Memory(Gb) 0.1205373071134090 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.0658806752 2.000001 0.732E-02 2 -154.0911262478 2.000002 0.286E-03 3 -154.0917968512 2.000000 0.252E-04 4 -154.0918419779 2.000000 0.512E-05 5 -154.0918470170 2.000000 0.464E-06 6 -154.0918476474 2.000000 0.227E-07 7 -154.0918477000 2.000000 0.143E-08 8 -154.0918477036 2.000000 0.892E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.729218 GB ] [ VIRT MEM : 8.707142 GB ] <<<<< .. .. >>>>> [ WALL TIME: 43.979971 s ] [ CPU TIME: 2999.202420 s ] <<<<< .. .. >>>>> [ RES MEM : 1.706875 GB ] [ VIRT MEM : 8.669048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 43.983344 s ] [ CPU TIME: 2999.445392 s ] <<<<< .. * Energy of state 1 -154.0918477036191 * S^2 of state 1 2.000000013645363 * Saved determinants 56059 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.684654 GB ] [ VIRT MEM : 8.643654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45.247975 s ] [ CPU TIME: 3048.698239 s ] <<<<< .. * Number of generators 54678 .. >>>>> [ RES MEM : 1.684654 GB ] [ VIRT MEM : 8.643654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45.248412 s ] [ CPU TIME: 3048.730064 s ] <<<<< .. * Number of selectors 54678 * Number of comb teeth 100 * pt2_n_tasks_max 6 * PT2 Energy denominator -154.0918477036191 .. >>>>> [ RES MEM : 1.685658 GB ] [ VIRT MEM : 8.643654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45.271298 s ] [ CPU TIME: 3050.372624 s ] <<<<< .. * Number of generators 54678 .. >>>>> [ RES MEM : 1.685658 GB ] [ VIRT MEM : 8.643654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45.271699 s ] [ CPU TIME: 3050.402779 s ] <<<<< .. * Number of selectors 54678 * Number of comb teeth 100 * pt2_n_tasks_max 6 * Number of tasks 58776 * Number of fragmented tasks 2902 * Number of threads for PT2 72 * Memory (Gb) 0.6107622722536326 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1829715147 0.355E-03 0.4270031965 0.0209839823 5.7303 4 -154.1828554936 0.441E-03 0.4255653487 0.0209896685 7.0663 7 -154.1830960731 0.456E-03 0.4269640633 0.0210231167 8.6541 8 -154.1829727856 0.434E-03 0.4265843357 0.0209836202 11.0758 22 -154.1834098805 0.237E-03 0.4291439093 0.0210565286 12.3823 25 -154.1835214202 0.223E-03 0.4295781084 0.0210816003 13.4874 27 -154.1835084070 0.221E-03 0.4296224004 0.0210745248 15.1988 33 -154.1834475672 0.161E-03 0.4290250869 0.0210724205 16.3834 39 -154.1833732228 0.138E-03 0.4287761486 0.0210530244 18.2331 ========== ================= =========== =============== =============== ================= n_d = 56059 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.107353 GB ] [ VIRT MEM : 8.995804 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63.709919 s ] [ CPU TIME: 4355.568472 s ] <<<<< .. * Number of generators 54678 .. >>>>> [ RES MEM : 2.107353 GB ] [ VIRT MEM : 8.995804 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63.710348 s ] [ CPU TIME: 4355.599035 s ] <<<<< .. * Number of selectors 54678 * Number of comb teeth 100 * pt2_n_tasks_max 6 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8313707888042929 Summary at N_det = 56059 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.09184770 # PT2 -0.09147422 0.00011891 # rPT2 -0.08958901 0.00011646 # # E+PT2 -154.18332193 0.00011891 # E+rPT2 -154.18143671 0.00011646 # ============ ============================= N_det = 56059 N_states = 1 N_sop = 6275 * State 1 < S^2 > = 2.00000001364536 E = -154.091847703619 Variance = 0.428487864200158 PT norm = 0.145061639205581 PT2 = -9.147422176165818E-002 rPT2 = -8.958901102773054E-002 E+PT2 = -154.183321925381 +/- 1.189087535483647E-004 E+rPT2 = -154.181436714647 +/- 1.164581390011164E-004 ----- Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.142078796050 Vee = 149.476792602658 Vecp = 0.000000000000000E+000 T = 154.123618882728 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1127 -154.19234744 -0.1483 -154.19042731 -0.1927 -154.19006290 -0.2401 -154.18948460 -0.2866 -154.18914031 -0.3347 -154.18819556 -0.3708 -154.18735737 =========== =================== * Number of unique beta determinants 14995 * Number of unique alpha determinants 28387 .. >>>>> [ RES MEM : 1.902126 GB ] [ VIRT MEM : 8.782597 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64.392947 s ] [ CPU TIME: 4403.712309 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 112150 * Number of threads for diagonalization 72 * Memory(Gb) 0.2327178865671158 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.0918478604 2.000000 0.361E-02 2 -154.1042988860 2.000001 0.297E-03 3 -154.1047173535 2.000000 0.619E-04 4 -154.1047856392 2.000000 0.924E-05 5 -154.1047989945 2.000000 0.775E-06 6 -154.1048004002 2.000000 0.461E-07 7 -154.1048005067 2.000000 0.325E-08 8 -154.1048005149 2.000000 0.277E-09 9 -154.1048005156 2.000000 0.330E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.020069 GB ] [ VIRT MEM : 8.918011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 68.249908 s ] [ CPU TIME: 4679.627489 s ] <<<<< .. .. >>>>> [ RES MEM : 1.970074 GB ] [ VIRT MEM : 8.842319 GB ] <<<<< .. .. >>>>> [ WALL TIME: 68.257480 s ] [ CPU TIME: 4680.172194 s ] <<<<< .. * Energy of state 1 -154.1048005155735 * S^2 of state 1 2.000000035454896 * Saved determinants 112150 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.922604 GB ] [ VIRT MEM : 8.792023 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.746940 s ] [ CPU TIME: 4732.965179 s ] <<<<< .. * Number of generators 108314 .. >>>>> [ RES MEM : 1.922604 GB ] [ VIRT MEM : 8.792023 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.747493 s ] [ CPU TIME: 4733.005209 s ] <<<<< .. * Number of selectors 108314 * Number of comb teeth 100 * pt2_n_tasks_max 11 * PT2 Energy denominator -154.1048005155735 .. >>>>> [ RES MEM : 1.925980 GB ] [ VIRT MEM : 8.797253 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.799590 s ] [ CPU TIME: 4736.746110 s ] <<<<< .. * Number of generators 108314 .. >>>>> [ RES MEM : 1.925980 GB ] [ VIRT MEM : 8.797253 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.800112 s ] [ CPU TIME: 4736.784401 s ] <<<<< .. * Number of selectors 108314 * Number of comb teeth 100 * pt2_n_tasks_max 11 * Number of tasks 117276 * Number of fragmented tasks 3265 * Number of threads for PT2 72 * Memory (Gb) 1.218369017466903 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1854420215 0.159E-02 0.3955004034 0.0176826935 9.3427 5 -154.1852741023 0.886E-03 0.3931892181 0.0176855687 11.1033 7 -154.1847173219 0.739E-03 0.3893043107 0.0176040956 12.4237 9 -154.1844093402 0.647E-03 0.3873882901 0.0175565176 14.6342 15 -154.1841533780 0.403E-03 0.3860471682 0.0175018253 16.3902 19 -154.1841077430 0.313E-03 0.3862569123 0.0174821426 17.9192 20 -154.1840432004 0.314E-03 0.3858228655 0.0174718020 19.2472 24 -154.1841794992 0.244E-03 0.3868885111 0.0174896855 20.9702 30 -154.1842556883 0.192E-03 0.3874464700 0.0174989616 22.6082 34 -154.1841914904 0.174E-03 0.3872334473 0.0174817106 24.2962 40 -154.1841719892 0.145E-03 0.3870673993 0.0174801162 25.9146 45 -154.1841230938 0.135E-03 0.3868260940 0.0174695964 27.3679 50 -154.1841276234 0.122E-03 0.3868867551 0.0174692808 28.5527 55 -154.1840725270 0.115E-03 0.3866929305 0.0174552436 30.2890 ========== ================= =========== =============== =============== ================= n_d = 112150 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.457150 GB ] [ VIRT MEM : 9.169407 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.552977 s ] [ CPU TIME: 6913.737852 s ] <<<<< .. * Number of generators 108314 .. >>>>> [ RES MEM : 2.457150 GB ] [ VIRT MEM : 9.169407 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.564460 s ] [ CPU TIME: 6914.551947 s ] <<<<< .. * Number of selectors 108314 * Number of comb teeth 100 * pt2_n_tasks_max 11 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8536822132965592 Summary at N_det = 112150 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.10480052 # PT2 -0.07928407 0.00010550 # rPT2 -0.07792384 0.00010369 # # E+PT2 -154.18408458 0.00010550 # E+rPT2 -154.18272436 0.00010369 # ============ ============================= N_det = 112150 N_states = 1 N_sop = 10670 * State 1 < S^2 > = 2.00000003545490 E = -154.104800515573 Variance = 0.386817248860154 PT norm = 0.132120317580507 PT2 = -7.928406609564631E-002 rPT2 = -7.792384473627680E-002 E+PT2 = -154.184084581669 +/- 1.054954351184529E-004 E+rPT2 = -154.182724360310 +/- 1.036855236036854E-004 ----- Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.154363997982 Vee = 149.455827981979 Vecp = 0.000000000000000E+000 T = 154.143915893385 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0896 -154.19132589 -0.1127 -154.19199655 -0.1483 -154.19078123 -0.1927 -154.19038011 -0.2401 -154.18985324 -0.2866 -154.18951467 -0.3347 -154.18871023 =========== =================== * Number of unique beta determinants 26550 * Number of unique alpha determinants 48585 .. >>>>> [ RES MEM : 2.442616 GB ] [ VIRT MEM : 9.151375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 101.591463 s ] [ CPU TIME: 6988.071149 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 224383 * Number of threads for diagonalization 72 * Memory(Gb) 0.4412296935915947 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1048005488 2.000000 0.221E-02 2 -154.1125089401 2.000001 0.211E-03 3 -154.1127431877 2.000000 0.422E-04 4 -154.1127931614 2.000000 0.454E-05 5 -154.1128023037 2.000000 0.373E-06 6 -154.1128031426 2.000000 0.293E-07 7 -154.1128032109 2.000000 0.270E-08 8 -154.1128032176 2.000000 0.275E-09 9 -154.1128032183 2.000000 0.246E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.695213 GB ] [ VIRT MEM : 9.456367 GB ] <<<<< .. .. >>>>> [ WALL TIME: 110.116521 s ] [ CPU TIME: 7584.241579 s ] <<<<< .. .. >>>>> [ RES MEM : 2.595081 GB ] [ VIRT MEM : 9.305481 GB ] <<<<< .. .. >>>>> [ WALL TIME: 110.136772 s ] [ CPU TIME: 7585.696868 s ] <<<<< .. * Energy of state 1 -154.1128032182836 * S^2 of state 1 2.000000024015633 * Saved determinants 224383 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.477615 GB ] [ VIRT MEM : 9.184807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.898253 s ] [ CPU TIME: 7654.604748 s ] <<<<< .. * Number of generators 216014 .. >>>>> [ RES MEM : 2.477615 GB ] [ VIRT MEM : 9.184807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.899055 s ] [ CPU TIME: 7654.662989 s ] <<<<< .. * Number of selectors 216014 * Number of comb teeth 100 * pt2_n_tasks_max 22 * PT2 Energy denominator -154.1128032182836 .. >>>>> [ RES MEM : 2.496445 GB ] [ VIRT MEM : 9.204086 GB ] <<<<< .. .. >>>>> [ WALL TIME: 113.020741 s ] [ CPU TIME: 7663.280602 s ] <<<<< .. * Number of generators 216014 .. >>>>> [ RES MEM : 2.496445 GB ] [ VIRT MEM : 9.204086 GB ] <<<<< .. .. >>>>> [ WALL TIME: 113.021539 s ] [ CPU TIME: 7663.337791 s ] <<<<< .. * Number of selectors 216014 * Number of comb teeth 100 * pt2_n_tasks_max 22 * Number of tasks 232109 * Number of fragmented tasks 3505 * Number of threads for PT2 72 * Memory (Gb) 2.434181845858693 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1847520133 0.379E-03 0.3633098965 0.0152665040 16.4688 6 -154.1849085162 0.389E-03 0.3635090261 0.0153109114 18.6198 7 -154.1851567744 0.448E-03 0.3650407093 0.0153502930 20.1126 8 -154.1851595579 0.402E-03 0.3657448499 0.0153249399 21.3587 11 -154.1850360669 0.271E-03 0.3645421541 0.0153183186 22.9866 12 -154.1847847104 0.340E-03 0.3628467765 0.0152822763 25.1406 18 -154.1848509062 0.228E-03 0.3628884070 0.0153051066 26.3916 19 -154.1847442170 0.241E-03 0.3622026912 0.0152879936 29.7581 23 -154.1846952767 0.205E-03 0.3619464802 0.0152767064 30.9306 27 -154.1847040687 0.199E-03 0.3619301186 0.0152797681 33.1986 29 -154.1846417671 0.175E-03 0.3613316452 0.0152789431 34.1996 32 -154.1846125272 0.158E-03 0.3608862971 0.0152834839 35.5396 35 -154.1845072067 0.147E-03 0.3600552445 0.0152723923 37.6186 37 -154.1844800081 0.147E-03 0.3597976560 0.0152707039 39.6056 42 -154.1846266436 0.131E-03 0.3606395707 0.0152983580 40.9398 49 -154.1847607475 0.118E-03 0.3614264632 0.0153223153 42.6906 55 -154.1847899893 0.114E-03 0.3614644613 0.0153311687 45.1685 63 -154.1847719602 0.108E-03 0.3613663811 0.0153280950 47.5187 74 -154.1847713776 0.101E-03 0.3613918604 0.0153279218 48.5887 ========== ================= =========== =============== =============== ================= n_d = 224383 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.113766 GB ] [ VIRT MEM : 9.638336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 162.613305 s ] [ CPU TIME: 11168.023676 s ] <<<<< .. * Number of generators 216014 .. >>>>> [ RES MEM : 3.113766 GB ] [ VIRT MEM : 9.638336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 162.614083 s ] [ CPU TIME: 11168.080922 s ] <<<<< .. * Number of selectors 216014 * Number of comb teeth 100 * pt2_n_tasks_max 22 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8670744031542216 Summary at N_det = 224383 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.11280322 # PT2 -0.07201286 0.00009772 # rPT2 -0.07092507 0.00009624 # # E+PT2 -154.18481608 0.00009772 # E+rPT2 -154.18372829 0.00009624 # ============ ============================= N_det = 224383 N_states = 1 N_sop = 17117 * State 1 < S^2 > = 2.00000002401563 E = -154.112803218284 Variance = 0.361625080323365 PT norm = 0.123843128300900 PT2 = -7.201285699359819E-002 rPT2 = -7.092507064381547E-002 E+PT2 = -154.184816075277 +/- 9.771957154602954E-005 E+rPT2 = -154.183728288927 +/- 9.624347379804216E-005 ----- Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.150387428070 Vee = 149.432132196827 Vecp = 0.000000000000000E+000 T = 154.155632405915 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0779 -154.19390203 -0.0896 -154.19228777 -0.1127 -154.19223170 -0.1483 -154.19114595 -0.1927 -154.19069584 -0.2401 -154.19018457 -0.2866 -154.18984562 =========== =================== * Number of unique beta determinants 46840 * Number of unique alpha determinants 83817 .. >>>>> [ RES MEM : 3.255478 GB ] [ VIRT MEM : 9.774536 GB ] <<<<< .. .. >>>>> [ WALL TIME: 165.234854 s ] [ CPU TIME: 11354.030529 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 448773 * Number of threads for diagonalization 72 * Memory(Gb) 0.8428972586989403 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1128032356 2.000000 0.152E-02 2 -154.1183892224 2.000001 0.153E-03 3 -154.1185303179 2.000000 0.238E-04 4 -154.1185626526 2.000000 0.217E-05 5 -154.1185679770 2.000000 0.212E-06 6 -154.1185685346 2.000000 0.220E-07 7 -154.1185685894 2.000000 0.269E-08 8 -154.1185685959 2.000000 0.329E-09 9 -154.1185685967 2.000000 0.405E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.510509 GB ] [ VIRT MEM : 10.126316 GB ] <<<<< .. .. >>>>> [ WALL TIME: 185.398156 s ] [ CPU TIME: 12725.747784 s ] <<<<< .. .. >>>>> [ RES MEM : 3.109413 GB ] [ VIRT MEM : 9.624352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 185.448813 s ] [ CPU TIME: 12729.387016 s ] <<<<< .. * Energy of state 1 -154.1185685967190 * S^2 of state 1 2.000000020403522 * Saved determinants 448773 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.110348 GB ] [ VIRT MEM : 9.622677 GB ] <<<<< .. .. >>>>> [ WALL TIME: 191.189098 s ] [ CPU TIME: 12834.930726 s ] <<<<< .. * Number of generators 429130 .. >>>>> [ RES MEM : 3.110348 GB ] [ VIRT MEM : 9.622677 GB ] <<<<< .. .. >>>>> [ WALL TIME: 191.190377 s ] [ CPU TIME: 12835.023203 s ] <<<<< .. * Number of selectors 429130 * Number of comb teeth 100 * pt2_n_tasks_max 43 * PT2 Energy denominator -154.1185685967190 .. >>>>> [ RES MEM : 3.154747 GB ] [ VIRT MEM : 9.668636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 191.410346 s ] [ CPU TIME: 12850.820883 s ] <<<<< .. * Number of generators 429130 .. >>>>> [ RES MEM : 3.154747 GB ] [ VIRT MEM : 9.668636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 191.411588 s ] [ CPU TIME: 12850.910642 s ] <<<<< .. * Number of selectors 429130 * Number of comb teeth 100 * pt2_n_tasks_max 43 * Number of tasks 458947 * Number of fragmented tasks 3662 * Number of threads for PT2 72 * Memory (Gb) 4.864887815341353 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1849958456 0.694E-03 0.3400003955 0.0138483980 24.8336 4 -154.1845638492 0.611E-03 0.3376844508 0.0137601098 29.6426 6 -154.1849268896 0.498E-03 0.3391830160 0.0138457505 35.1796 8 -154.1848130196 0.382E-03 0.3390675538 0.0137996887 38.6866 11 -154.1849225706 0.347E-03 0.3395076877 0.0138205586 40.7356 15 -154.1850569402 0.322E-03 0.3400328382 0.0138598381 42.6086 17 -154.1851743125 0.277E-03 0.3405880310 0.0138839779 44.9206 20 -154.1850099727 0.243E-03 0.3400849799 0.0138423237 50.4176 27 -154.1849767650 0.220E-03 0.3404806571 0.0138166643 54.1006 28 -154.1850608889 0.228E-03 0.3408945381 0.0138340209 55.6711 29 -154.1850381684 0.219E-03 0.3406800115 0.0138331711 58.8206 34 -154.1850915281 0.210E-03 0.3409013559 0.0138445022 60.0836 35 -154.1851304502 0.207E-03 0.3411291405 0.0138514263 64.0976 42 -154.1850943682 0.171E-03 0.3406845192 0.0138539030 67.9656 45 -154.1851449151 0.159E-03 0.3411052500 0.0138583376 72.1446 62 -154.1852106928 0.133E-03 0.3415156899 0.0138693060 73.3676 63 -154.1852670328 0.142E-03 0.3417771740 0.0138813929 74.9617 71 -154.1853805698 0.141E-03 0.3423891406 0.0139028893 77.6305 82 -154.1853197489 0.129E-03 0.3421565829 0.0138883449 80.5035 86 -154.1853244907 0.124E-03 0.3421937808 0.0138886729 81.7575 96 -154.1853357015 0.113E-03 0.3423308792 0.0138886096 85.7639 105 -154.1853483295 0.108E-03 0.3423702366 0.0138919217 87.7680 113 -154.1853923828 0.103E-03 0.3425785480 0.0139008907 88.9515 ========== ================= =========== =============== =============== ================= n_d = 448773 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.417557 GB ] [ VIRT MEM : 9.895477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 281.926437 s ] [ CPU TIME: 19238.435880 s ] <<<<< .. * Number of generators 429130 .. >>>>> [ RES MEM : 3.417557 GB ] [ VIRT MEM : 9.895477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 281.927689 s ] [ CPU TIME: 19238.525152 s ] <<<<< .. * Number of selectors 429130 * Number of comb teeth 100 * pt2_n_tasks_max 43 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8766832687362390 Summary at N_det = 448773 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.11856860 # PT2 -0.06680351 0.00010450 # rPT2 -0.06588787 0.00010306 # # E+PT2 -154.18537211 0.00010450 # E+rPT2 -154.18445646 0.00010306 # ============ ============================= N_det = 448773 N_states = 1 N_sop = 26934 * State 1 < S^2 > = 2.00000002040352 E = -154.118568596719 Variance = 0.342469740115707 PT norm = 0.117885547790112 PT2 = -6.680351115260297E-002 rPT2 = -6.588786730401260E-002 E+PT2 = -154.185372107872 +/- 1.044960938517045E-004 E+rPT2 = -154.184456464023 +/- 1.030638157590386E-004 ----- Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.151059130260 Vee = 149.415779193388 Vecp = 0.000000000000000E+000 T = 154.166891733108 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0709 -154.19398117 -0.0779 -154.19393524 -0.0896 -154.19276082 -0.1127 -154.19246135 -0.1483 -154.19144052 -0.1927 -154.19096047 -0.2401 -154.19045913 =========== =================== * Number of unique beta determinants 82954 * Number of unique alpha determinants 148663 .. >>>>> [ RES MEM : 3.483154 GB ] [ VIRT MEM : 9.983891 GB ] <<<<< .. .. >>>>> [ WALL TIME: 288.415605 s ] [ CPU TIME: 19695.609456 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 897585 * Number of threads for diagonalization 72 * Memory(Gb) 1.629678383469582 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1185686213 2.000000 0.161E-02 2 -154.1244187129 2.000001 0.168E-03 3 -154.1245806536 2.000000 0.262E-04 4 -154.1246176460 2.000000 0.266E-05 5 -154.1246242898 2.000000 0.286E-06 6 -154.1246250489 2.000000 0.364E-07 7 -154.1246251348 2.000000 0.479E-08 8 -154.1246251463 2.000000 0.576E-09 9 -154.1246251478 2.000000 0.700E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.959530 GB ] [ VIRT MEM : 10.659748 GB ] <<<<< .. .. >>>>> [ WALL TIME: 341.830827 s ] [ CPU TIME: 23296.225376 s ] <<<<< .. .. >>>>> [ RES MEM : 3.157127 GB ] [ VIRT MEM : 9.656319 GB ] <<<<< .. .. >>>>> [ WALL TIME: 341.937402 s ] [ CPU TIME: 23301.190420 s ] <<<<< .. * Energy of state 1 -154.1246251477545 * S^2 of state 1 1.999999980394497 * Saved determinants 897585 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.159500 GB ] [ VIRT MEM : 9.656319 GB ] <<<<< .. .. >>>>> [ WALL TIME: 352.428305 s ] [ CPU TIME: 23477.284186 s ] <<<<< .. * Number of generators 854639 .. >>>>> [ RES MEM : 3.159500 GB ] [ VIRT MEM : 9.656319 GB ] <<<<< .. .. >>>>> [ WALL TIME: 352.430560 s ] [ CPU TIME: 23477.445400 s ] <<<<< .. * Number of selectors 854639 * Number of comb teeth 100 * pt2_n_tasks_max 86 * PT2 Energy denominator -154.1246251477545 .. >>>>> [ RES MEM : 3.263691 GB ] [ VIRT MEM : 9.761330 GB ] <<<<< .. .. >>>>> [ WALL TIME: 352.972596 s ] [ CPU TIME: 23515.834019 s ] <<<<< .. * Number of generators 854639 .. >>>>> [ RES MEM : 3.263691 GB ] [ VIRT MEM : 9.761330 GB ] <<<<< .. .. >>>>> [ WALL TIME: 352.974813 s ] [ CPU TIME: 23515.991736 s ] <<<<< .. * Number of selectors 854639 * Number of comb teeth 100 * pt2_n_tasks_max 86 * Number of tasks 910239 * Number of fragmented tasks 3870 * Number of threads for PT2 72 * Memory (Gb) 9.726662656404079 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1862549215 0.296E-03 0.3252077078 0.0123799260 54.8661 4 -154.1862692816 0.226E-03 0.3254561700 0.0123761073 56.3932 6 -154.1860265649 0.468E-03 0.3229568357 0.0123776944 69.1047 8 -154.1858353054 0.384E-03 0.3222967229 0.0123292358 72.4308 10 -154.1857044508 0.302E-03 0.3216447633 0.0123048021 77.9431 15 -154.1858520718 0.322E-03 0.3226052448 0.0123248642 82.0991 18 -154.1858640311 0.283E-03 0.3223407650 0.0123381569 83.2741 20 -154.1859476918 0.277E-03 0.3227352566 0.0123546185 94.2041 23 -154.1857977933 0.277E-03 0.3217131173 0.0123312905 96.1951 24 -154.1857412400 0.271E-03 0.3212716703 0.0123241117 101.1911 28 -154.1856639262 0.234E-03 0.3206850844 0.0123162460 103.3691 29 -154.1857533506 0.247E-03 0.3214209859 0.0123255568 106.1691 30 -154.1857618708 0.241E-03 0.3213899227 0.0123301987 108.3733 34 -154.1857335478 0.220E-03 0.3211604790 0.0123274694 112.3731 35 -154.1857629805 0.215E-03 0.3213885461 0.0123305365 117.1221 36 -154.1858087239 0.214E-03 0.3216390141 0.0123388626 120.1521 40 -154.1856691448 0.190E-03 0.3208976160 0.0123126707 130.3611 43 -154.1856443375 0.182E-03 0.3206531832 0.0123121058 134.0794 45 -154.1856577427 0.209E-03 0.3208483134 0.0123116197 140.7001 69 -154.1856030421 0.165E-03 0.3205108495 0.0123034222 145.9560 78 -154.1856567721 0.146E-03 0.3209693220 0.0123088906 147.0311 84 -154.1855778457 0.142E-03 0.3204751454 0.0122963836 148.2591 86 -154.1855840743 0.139E-03 0.3204921776 0.0122979180 153.2391 93 -154.1856243722 0.138E-03 0.3207018477 0.0123062652 166.5871 107 -154.1856066879 0.130E-03 0.3205466777 0.0123042050 168.0521 125 -154.1856027592 0.122E-03 0.3204723945 0.0123049962 169.9951 126 -154.1855956240 0.121E-03 0.3204351407 0.0123036616 173.2143 131 -154.1856131436 0.119E-03 0.3205347089 0.0123069462 174.2942 138 -154.1855935702 0.115E-03 0.3204110899 0.0123037371 183.7351 156 -154.1856536573 0.109E-03 0.3207459846 0.0123145324 186.0433 161 -154.1856852137 0.107E-03 0.3209327937 0.0123201899 188.1647 169 -154.1856965913 0.104E-03 0.3210598002 0.0123206439 190.4576 175 -154.1857165396 0.103E-03 0.3211470755 0.0123250471 192.7213 182 -154.1857093166 0.990E-04 0.3210772643 0.0123246928 198.2238 194 -154.1857373798 0.935E-04 0.3211890260 0.0123313958 200.8638 198 -154.1857257194 0.929E-04 0.3211108048 0.0123296349 203.3656 203 -154.1857349131 0.882E-04 0.3211868992 0.0123307303 206.1855 215 -154.1857219220 0.849E-04 0.3211660181 0.0123270421 208.8539 ========== ================= =========== =============== =============== ================= n_d = 897585 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.745560 GB ] [ VIRT MEM : 10.275177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 565.056219 s ] [ CPU TIME: 38480.556337 s ] <<<<< .. * Number of generators 854639 .. >>>>> [ RES MEM : 3.745560 GB ] [ VIRT MEM : 10.275177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 565.058406 s ] [ CPU TIME: 38480.714134 s ] <<<<< .. * Number of selectors 854639 * Number of comb teeth 100 * pt2_n_tasks_max 86 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8871789378907168 Summary at N_det = 897585 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.12462515 # PT2 -0.06108072 0.00008492 # rPT2 -0.06033712 0.00008389 # # E+PT2 -154.18570587 0.00008492 # E+rPT2 -154.18496227 0.00008389 # ============ ============================= N_det = 897585 N_states = 1 N_sop = 42703 * State 1 < S^2 > = 1.99999998039450 E = -154.124625147755 Variance = 0.321073983242988 PT norm = 0.111014062903911 PT2 = -6.108072078958392E-002 rPT2 = -6.033711876697052E-002 E+PT2 = -154.185705868544 +/- 8.492262714981546E-005 E+rPT2 = -154.184962266521 +/- 8.388877167957984E-005 ----- Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.156602159669 Vee = 149.401858150806 Vecp = 0.000000000000000E+000 T = 154.180299254064 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0659 -154.19046038 -0.0709 -154.19201302 -0.0779 -154.19285513 -0.0896 -154.19251031 -0.1127 -154.19239015 -0.1483 -154.19154052 -0.1927 -154.19108832 =========== =================== * Number of unique beta determinants 148254 * Number of unique alpha determinants 269860 .. >>>>> [ RES MEM : 3.659039 GB ] [ VIRT MEM : 10.428699 GB ] <<<<< .. .. >>>>> [ WALL TIME: 584.061408 s ] [ CPU TIME: 39805.097829 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1795373 * Number of threads for diagonalization 72 * Memory(Gb) 3.178362581878901 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1246251537 2.000000 0.144E-02 2 -154.1300906484 2.000001 0.181E-03 3 -154.1302670041 2.000000 0.295E-04 4 -154.1303122745 2.000000 0.397E-05 5 -154.1303229041 2.000000 0.618E-06 6 -154.1303243923 2.000000 0.707E-07 7 -154.1303245662 2.000000 0.902E-08 8 -154.1303245888 2.000000 0.126E-08 9 -154.1303245920 2.000000 0.187E-09 10 -154.1303245924 2.000000 0.278E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.193821 GB ] [ VIRT MEM : 12.280998 GB ] <<<<< .. .. >>>>> [ WALL TIME: 774.029514 s ] [ CPU TIME: 52276.031890 s ] <<<<< .. .. >>>>> [ RES MEM : 3.508575 GB ] [ VIRT MEM : 10.274151 GB ] <<<<< .. .. >>>>> [ WALL TIME: 774.239012 s ] [ CPU TIME: 52283.187273 s ] <<<<< .. * Energy of state 1 -154.1303245924338 * S^2 of state 1 1.999999958677809 * Saved determinants 1795373 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.513832 GB ] [ VIRT MEM : 10.277493 GB ] <<<<< .. .. >>>>> [ WALL TIME: 794.883175 s ] [ CPU TIME: 52590.922876 s ] <<<<< .. * Number of generators 1702999 .. >>>>> [ RES MEM : 3.513832 GB ] [ VIRT MEM : 10.277493 GB ] <<<<< .. .. >>>>> [ WALL TIME: 794.887371 s ] [ CPU TIME: 52591.220494 s ] <<<<< .. * Number of selectors 1702999 * Number of comb teeth 100 * pt2_n_tasks_max 171 * PT2 Energy denominator -154.1303245924338 .. >>>>> [ RES MEM : 3.699833 GB ] [ VIRT MEM : 10.464321 GB ] <<<<< .. .. >>>>> [ WALL TIME: 796.200582 s ] [ CPU TIME: 52679.156161 s ] <<<<< .. * Number of generators 1702999 .. >>>>> [ RES MEM : 3.699833 GB ] [ VIRT MEM : 10.464321 GB ] <<<<< .. .. >>>>> [ WALL TIME: 796.204733 s ] [ CPU TIME: 52679.454818 s ] <<<<< .. * Number of selectors 1702999 * Number of comb teeth 100 * pt2_n_tasks_max 171 * Number of tasks 1802655 * Number of fragmented tasks 4065 * Number of threads for PT2 72 * Memory (Gb) 10.38871252063662 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1863874732 0.515E-03 0.3041954289 0.0109271428 124.9560 4 -154.1856318766 0.966E-03 0.2995359271 0.0107973330 128.6921 5 -154.1860850475 0.861E-03 0.3013263563 0.0108985562 144.2700 6 -154.1862211055 0.700E-03 0.3022144129 0.0109230192 160.6591 7 -154.1862982232 0.587E-03 0.3029290747 0.0109280725 162.2292 8 -154.1864407706 0.526E-03 0.3036979714 0.0109518438 176.7290 9 -154.1863732074 0.513E-03 0.3028758668 0.0109538212 186.4271 10 -154.1862876387 0.463E-03 0.3021460123 0.0109461858 191.2171 14 -154.1861296392 0.379E-03 0.3009400171 0.0109287511 204.7181 20 -154.1860660219 0.355E-03 0.3006109955 0.0109145658 222.4172 27 -154.1862020783 0.313E-03 0.3010543751 0.0109506747 236.8253 28 -154.1862038618 0.302E-03 0.3011238252 0.0109499574 238.3119 30 -154.1862293440 0.287E-03 0.3012688799 0.0109548246 263.5066 37 -154.1860940954 0.256E-03 0.3005539041 0.0109268218 285.2838 58 -154.1861553003 0.188E-03 0.3009124917 0.0109375606 305.4872 80 -154.1861006722 0.157E-03 0.3006372082 0.0109269533 315.5141 82 -154.1861165840 0.154E-03 0.3007268555 0.0109299403 323.5581 92 -154.1860042013 0.150E-03 0.3000828389 0.0109093348 325.8310 97 -154.1859214195 0.147E-03 0.2995518882 0.0108964134 337.0870 105 -154.1859380175 0.142E-03 0.2996845348 0.0108984887 356.6871 118 -154.1859587893 0.137E-03 0.2998072754 0.0109025398 365.4940 131 -154.1860045936 0.125E-03 0.3000630178 0.0109107389 372.4701 144 -154.1860249547 0.116E-03 0.3000485983 0.0109180015 376.9852 149 -154.1860451080 0.113E-03 0.3001347092 0.0109227072 383.2050 157 -154.1860279261 0.108E-03 0.3000636040 0.0109187225 401.2591 158 -154.1860259144 0.107E-03 0.3000486936 0.0109184739 407.2291 175 -154.1860061564 0.102E-03 0.2999138034 0.0109154734 414.8800 218 -154.1860790427 0.974E-04 0.3001352661 0.0109336462 421.5905 228 -154.1861175093 0.954E-04 0.3003853680 0.0109398840 425.5348 229 -154.1861064741 0.956E-04 0.3003224257 0.0109378976 437.2530 234 -154.1861096891 0.945E-04 0.3003040819 0.0109396565 455.6332 258 -154.1860571283 0.892E-04 0.2999984291 0.0109303823 457.0962 287 -154.1860908115 0.860E-04 0.3002615616 0.0109347380 463.1385 290 -154.1860928417 0.860E-04 0.3002674424 0.0109353008 477.2500 ========== ================= =========== =============== =============== ================= n_d = 1795373 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 4.390179 GB ] [ VIRT MEM : 11.254448 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1279.919255 s ] [ CPU TIME: 86659.683535 s ] <<<<< .. * Number of generators 1702999 .. >>>>> [ RES MEM : 4.390179 GB ] [ VIRT MEM : 11.254448 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1279.923255 s ] [ CPU TIME: 86659.967987 s ] <<<<< .. * Number of selectors 1702999 * Number of comb teeth 100 * pt2_n_tasks_max 171 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8969110620171076 Summary at N_det = 1795373 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.13032459 # PT2 -0.05579298 0.00008677 # rPT2 -0.05518920 0.00008584 # # E+PT2 -154.18611757 0.00008677 # E+rPT2 -154.18551379 0.00008584 # ============ ============================= N_det = 1795373 N_states = 1 N_sop = 67331 * State 1 < S^2 > = 1.99999995867781 E = -154.130324592434 Variance = 0.300394136449293 PT norm = 0.104595155582363 PT2 = -5.579297706663044E-002 rPT2 = -5.518919913889831E-002 E+PT2 = -154.186117569500 +/- 8.677456407100585E-005 E+rPT2 = -154.185513791573 +/- 8.583551099964740E-005 ----- Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.163921361158 Vee = 149.390035519640 Vecp = 0.000000000000000E+000 T = 154.193741642040 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0603 -154.19142652 -0.0659 -154.19094771 -0.0709 -154.19166490 -0.0779 -154.19233788 -0.0896 -154.19228671 -0.1127 -154.19228889 -0.1483 -154.19159090 =========== =================== * Number of unique beta determinants 276841 * Number of unique alpha determinants 518388 .. >>>>> [ RES MEM : 3.816425 GB ] [ VIRT MEM : 11.130955 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1339.257719 s ] [ CPU TIME: 90784.359090 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 3590748 * Number of threads for diagonalization 72 * Memory(Gb) 6.293585199862719 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1303245937 2.000000 0.894E-03 2 -154.1338952380 2.000000 0.812E-04 3 -154.1339950901 2.000000 0.161E-04 4 -154.1340165804 2.000000 0.138E-05 5 -154.1340206927 2.000000 0.216E-06 6 -154.1340213027 2.000000 0.374E-07 7 -154.1340213980 2.000000 0.570E-08 8 -154.1340214120 2.000000 0.101E-08 9 -154.1340214143 2.000000 0.130E-09 10 -154.1340214146 2.000000 0.218E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 8.039059 GB ] [ VIRT MEM : 15.991261 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1923.655956 s ] [ CPU TIME: 130178.948791 s ] <<<<< .. .. >>>>> [ RES MEM : 4.668362 GB ] [ VIRT MEM : 11.977577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1924.025213 s ] [ CPU TIME: 130185.898643 s ] <<<<< .. * Energy of state 1 -154.1340214145977 * S^2 of state 1 2.000000045430033 * Saved determinants 3590748 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.732014 GB ] [ VIRT MEM : 10.537594 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1965.832076 s ] [ CPU TIME: 130747.830543 s ] <<<<< .. * Number of generators 3365823 .. >>>>> [ RES MEM : 3.732014 GB ] [ VIRT MEM : 10.537594 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1965.839982 s ] [ CPU TIME: 130748.391063 s ] <<<<< .. * Number of selectors 3365823 * Number of comb teeth 100 * pt2_n_tasks_max 337 * PT2 Energy denominator -154.1340214145977 .. >>>>> [ RES MEM : 4.359810 GB ] [ VIRT MEM : 11.176777 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1968.438582 s ] [ CPU TIME: 130891.323056 s ] <<<<< .. * Number of generators 3365823 .. >>>>> [ RES MEM : 4.359810 GB ] [ VIRT MEM : 11.176777 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1968.446034 s ] [ CPU TIME: 130891.330426 s ] <<<<< .. * Number of selectors 3365823 * Number of comb teeth 100 * pt2_n_tasks_max 337 * Number of tasks 3540813 * Number of fragmented tasks 4195 * Number of threads for PT2 72 * Memory (Gb) 10.57361723933369 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1868123161 0.140E-02 0.2879318321 0.0101814554 260.9261 4 -154.1865847399 0.993E-03 0.2880438150 0.0100966569 290.3796 5 -154.1870276099 0.893E-03 0.2902957663 0.0101786032 331.7886 6 -154.1867863463 0.717E-03 0.2885868695 0.0101443856 373.2879 7 -154.1871611607 0.698E-03 0.2906105361 0.0102129730 379.6904 8 -154.1870123182 0.610E-03 0.2895630260 0.0101955725 390.5814 9 -154.1867536893 0.606E-03 0.2880014022 0.0101542335 443.9400 14 -154.1866010499 0.450E-03 0.2869982780 0.0101320873 456.4656 15 -154.1864709914 0.467E-03 0.2862946712 0.0101059306 499.8036 20 -154.1863621039 0.372E-03 0.2859082430 0.0100781273 520.8902 24 -154.1864518125 0.327E-03 0.2866042942 0.0100888870 560.9878 27 -154.1864414955 0.326E-03 0.2863778536 0.0100933128 577.0096 28 -154.1864640407 0.311E-03 0.2864075071 0.0101005666 582.6962 29 -154.1865207709 0.303E-03 0.2867307845 0.0101111472 602.9676 32 -154.1865609799 0.280E-03 0.2869248145 0.0101197079 615.2696 34 -154.1864895005 0.255E-03 0.2863174225 0.0101147404 619.9280 37 -154.1865471645 0.253E-03 0.2867835648 0.0101209422 626.1922 38 -154.1865626962 0.247E-03 0.2870164996 0.0101195829 643.1350 41 -154.1866537967 0.256E-03 0.2874104438 0.0101390383 667.7586 43 -154.1867283756 0.261E-03 0.2878222503 0.0101537493 683.8366 71 -154.1866813240 0.190E-03 0.2875153683 0.0101479132 694.3991 77 -154.1866274791 0.179E-03 0.2872127624 0.0101380624 707.1554 82 -154.1865477911 0.174E-03 0.2868028736 0.0101228650 721.7436 86 -154.1865391401 0.167E-03 0.2867419378 0.0101220738 726.7866 87 -154.1865543864 0.166E-03 0.2868270870 0.0101248042 730.5265 90 -154.1865426424 0.161E-03 0.2867538654 0.0101225035 739.5453 93 -154.1865818026 0.162E-03 0.2869462668 0.0101304449 761.2788 109 -154.1865856073 0.154E-03 0.2868780635 0.0101328230 766.0526 110 -154.1865784363 0.152E-03 0.2868784408 0.0101305685 768.4086 113 -154.1865441229 0.154E-03 0.2866918292 0.0101242658 792.5286 124 -154.1865594822 0.150E-03 0.2867397211 0.0101281599 793.9176 125 -154.1865444638 0.149E-03 0.2866775650 0.0101248340 797.7627 126 -154.1865444255 0.145E-03 0.2866920356 0.0101243533 812.3390 135 -154.1865883110 0.141E-03 0.2869602510 0.0101318090 816.5466 136 -154.1865886916 0.140E-03 0.2869664470 0.0101316457 822.3156 143 -154.1866039530 0.136E-03 0.2870880001 0.0101338500 830.9706 147 -154.1866083841 0.136E-03 0.2871304775 0.0101343134 834.8366 156 -154.1866137151 0.129E-03 0.2872439987 0.0101330426 853.4797 167 -154.1866445937 0.124E-03 0.2874041464 0.0101391293 871.8270 170 -154.1866315112 0.123E-03 0.2873199893 0.0101371284 884.8525 179 -154.1866613461 0.118E-03 0.2875360106 0.0101411229 886.0606 182 -154.1866685052 0.117E-03 0.2875639521 0.0101427630 891.7996 188 -154.1867045295 0.110E-03 0.2877533747 0.0101496515 893.1341 193 -154.1866969764 0.108E-03 0.2877347034 0.0101476611 895.1746 194 -154.1866899096 0.108E-03 0.2877009193 0.0101461805 897.4096 197 -154.1866452228 0.104E-03 0.2874580027 0.0101375738 901.2254 198 -154.1866502167 0.104E-03 0.2874747233 0.0101387841 912.7040 201 -154.1866691471 0.104E-03 0.2875848282 0.0101422596 922.2726 222 -154.1866522277 0.957E-04 0.2874399582 0.0101409129 936.1157 229 -154.1866264699 0.934E-04 0.2873409243 0.0101349913 938.1930 232 -154.1866297514 0.933E-04 0.2873520935 0.0101359337 950.8707 244 -154.1866015075 0.890E-04 0.2872180672 0.0101301443 957.3140 263 -154.1866087556 0.882E-04 0.2872688569 0.0101311651 961.8108 ========== ================= =========== =============== =============== ================= n_d = 3590748 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 5.367447 GB ] [ VIRT MEM : 12.554043 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2942.583443 s ] [ CPU TIME: 198896.898382 s ] <<<<< .. * Number of generators 3365823 .. >>>>> [ RES MEM : 5.367447 GB ] [ VIRT MEM : 12.554043 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2942.590870 s ] [ CPU TIME: 198896.905734 s ] <<<<< .. * Number of selectors 3365823 * Number of comb teeth 100 * pt2_n_tasks_max 337 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.9028592933998055 Summary at N_det = 3590748 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.13402141 # PT2 -0.05258734 0.00008823 # rPT2 -0.05205991 0.00008735 # # E+PT2 -154.18660876 0.00008823 # E+rPT2 -154.18608133 0.00008735 # ============ ============================= N_det = 3590748 N_states = 1 N_sop = 104980 * State 1 < S^2 > = 2.00000004543003 E = -154.134021414598 Variance = 0.287268856858057 PT norm = 0.100653689057916 PT2 = -5.258734100051318E-002 rPT2 = -5.205991342145712E-002 E+PT2 = -154.186608755598 +/- 8.823230342383645E-005 E+rPT2 = -154.186081328019 +/- 8.734737276744673E-005 ----- Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.165644786836 Vee = 149.380238210447 Vecp = 0.000000000000000E+000 T = 154.201565554747 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0552 -154.19552307 -0.0603 -154.19291613 -0.0659 -154.19192850 -0.0709 -154.19214137 -0.0779 -154.19250409 -0.0896 -154.19240594 -0.1127 -154.19235884 =========== =================== * Number of unique beta determinants 480106 * Number of unique alpha determinants 930623 .. >>>>> [ RES MEM : 5.521416 GB ] [ VIRT MEM : 13.630936 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3169.273710 s ] [ CPU TIME: 214680.142817 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 7181565 * Number of threads for diagonalization 72 * Memory(Gb) 12.27354489266872 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1340214168 2.000000 0.659E-03 2 -154.1368818518 2.000000 0.476E-04 3 -154.1369420843 2.000000 0.922E-05 4 -154.1369526569 2.000000 0.416E-06 5 -154.1369537817 2.000000 0.658E-07 6 -154.1369539419 2.000000 0.104E-07 7 -154.1369539702 2.000000 0.166E-08 8 -154.1369539748 2.000000 0.278E-09 9 -154.1369539756 2.000000 0.498E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 12.653126 GB ] [ VIRT MEM : 22.355854 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5166.171713 s ] [ CPU TIME: 353712.027523 s ] <<<<< .. .. >>>>> [ RES MEM : 6.018345 GB ] [ VIRT MEM : 14.115116 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5166.816845 s ] [ CPU TIME: 353719.277733 s ] <<<<< .. * Energy of state 1 -154.1369539756160 * S^2 of state 1 2.000000032925565 * Saved determinants 7181565 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 5.890358 GB ] [ VIRT MEM : 12.388035 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5248.300755 s ] [ CPU TIME: 354695.249996 s ] <<<<< .. * Number of generators 6684194 .. >>>>> [ RES MEM : 5.890358 GB ] [ VIRT MEM : 12.388035 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5248.316050 s ] [ CPU TIME: 354696.333808 s ] <<<<< .. * Number of selectors 6684194 * Number of comb teeth 100 * pt2_n_tasks_max 412 * PT2 Energy denominator -154.1369539756160 .. >>>>> [ RES MEM : 6.985954 GB ] [ VIRT MEM : 13.490093 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5253.469357 s ] [ CPU TIME: 354940.725327 s ] <<<<< .. * Number of generators 6684194 .. >>>>> [ RES MEM : 6.985954 GB ] [ VIRT MEM : 13.490093 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5253.483882 s ] [ CPU TIME: 354940.739761 s ] <<<<< .. * Number of selectors 6684194 * Number of comb teeth 100 * pt2_n_tasks_max 412 * Number of tasks 6893337 * Number of fragmented tasks 4261 * Number of threads for PT2 72 * Memory (Gb) 10.93378313772380 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1866936926 0.838E-03 0.2764456251 0.0094166068 423.6977 4 -154.1867448532 0.606E-03 0.2774138912 0.0094081140 499.9951 5 -154.1872075049 0.614E-03 0.2800101990 0.0094942121 559.6390 6 -154.1869292967 0.543E-03 0.2783725830 0.0094455541 607.2214 7 -154.1871953773 0.557E-03 0.2797220368 0.0094976517 633.7991 8 -154.1873999299 0.509E-03 0.2804814975 0.0095496846 659.6860 9 -154.1870708941 0.593E-03 0.2784203984 0.0094970753 747.1992 12 -154.1870818541 0.475E-03 0.2777489777 0.0095204434 772.6440 14 -154.1867151344 0.532E-03 0.2754572059 0.0094605337 787.5670 15 -154.1867492247 0.496E-03 0.2757085270 0.0094661339 812.5591 18 -154.1867977047 0.441E-03 0.2753786026 0.0094939627 824.5850 19 -154.1867910566 0.419E-03 0.2751093188 0.0094997608 874.0366 20 -154.1867578486 0.398E-03 0.2749925829 0.0094916279 913.0640 23 -154.1867729626 0.354E-03 0.2749092547 0.0094985772 920.0144 25 -154.1866581152 0.342E-03 0.2743240304 0.0094754739 942.7300 27 -154.1865436433 0.332E-03 0.2737104064 0.0094525575 1027.1120 30 -154.1867579821 0.342E-03 0.2747793609 0.0094960705 1053.6192 33 -154.1868656617 0.303E-03 0.2754377995 0.0095144198 1067.6450 34 -154.1867731361 0.314E-03 0.2749499445 0.0094965035 1087.2821 36 -154.1867445657 0.301E-03 0.2749115387 0.0094880279 1100.2274 39 -154.1867027204 0.283E-03 0.2747021530 0.0094808771 1136.5857 45 -154.1868370522 0.268E-03 0.2756018942 0.0095006102 1162.3438 50 -154.1868891174 0.245E-03 0.2759743470 0.0095076502 1173.3806 55 -154.1868943323 0.230E-03 0.2759601426 0.0095095618 1175.6472 59 -154.1868665026 0.225E-03 0.2757842844 0.0095052035 1186.5455 61 -154.1868392804 0.219E-03 0.2756032155 0.0095006091 1197.7918 63 -154.1868589726 0.212E-03 0.2756634891 0.0095057720 1217.7434 65 -154.1868389159 0.206E-03 0.2755349219 0.0095028735 1220.2658 67 -154.1868394385 0.202E-03 0.2755467630 0.0095029068 1236.7810 74 -154.1870936263 0.213E-03 0.2769591023 0.0095493308 1256.8783 77 -154.1870512388 0.206E-03 0.2767305870 0.0095409809 1266.7930 81 -154.1870002565 0.198E-03 0.2764874642 0.0095303823 1272.7430 82 -154.1870224479 0.197E-03 0.2766224121 0.0095340212 1288.8881 84 -154.1870027289 0.196E-03 0.2765036498 0.0095304479 1296.0216 89 -154.1869588998 0.189E-03 0.2761862865 0.0095246193 1300.6002 91 -154.1869573574 0.188E-03 0.2761989435 0.0095239278 1318.8044 93 -154.1870068761 0.188E-03 0.2765055086 0.0095321345 1321.2735 96 -154.1870150711 0.185E-03 0.2765191186 0.0095341859 1326.5849 97 -154.1869977202 0.184E-03 0.2764116469 0.0095312857 1336.8180 101 -154.1869196231 0.181E-03 0.2759463986 0.0095176640 1341.5567 104 -154.1868597896 0.179E-03 0.2755846464 0.0095073208 1351.7667 105 -154.1868810582 0.178E-03 0.2757070019 0.0095111392 1375.3231 114 -154.1869473217 0.178E-03 0.2760526875 0.0095237180 1389.6996 122 -154.1869197634 0.171E-03 0.2759111709 0.0095186039 1405.9259 124 -154.1869170352 0.169E-03 0.2758966907 0.0095179213 1422.6098 126 -154.1869131718 0.168E-03 0.2758669293 0.0095173081 1424.3995 128 -154.1869497204 0.165E-03 0.2761149290 0.0095227100 1434.3288 131 -154.1869611918 0.164E-03 0.2761777652 0.0095246984 1438.0011 137 -154.1869331895 0.159E-03 0.2759797699 0.0095208912 1454.2580 138 -154.1869194948 0.159E-03 0.2759170942 0.0095180728 1473.3477 147 -154.1869734949 0.156E-03 0.2762209734 0.0095278906 1501.4960 154 -154.1869602618 0.150E-03 0.2760964685 0.0095269390 1514.4754 155 -154.1869326415 0.148E-03 0.2759465876 0.0095218075 1526.1064 161 -154.1868893648 0.146E-03 0.2757150766 0.0095136409 1553.3436 172 -154.1868926278 0.139E-03 0.2756679914 0.0095156461 1578.9497 182 -154.1868880833 0.133E-03 0.2756364188 0.0095148552 1599.2550 193 -154.1868552121 0.127E-03 0.2754315491 0.0095093233 1611.7080 198 -154.1868399971 0.125E-03 0.2753575860 0.0095063805 1621.5401 211 -154.1868370381 0.117E-03 0.2753753945 0.0095050775 1631.1749 216 -154.1868328161 0.116E-03 0.2753391000 0.0095047052 1642.3654 218 -154.1868395640 0.116E-03 0.2753700668 0.0095061218 1645.9011 226 -154.1868314170 0.113E-03 0.2752905268 0.0095058415 1647.6590 227 -154.1868261764 0.113E-03 0.2752602202 0.0095049381 1655.1630 228 -154.1868371851 0.113E-03 0.2753018070 0.0095075843 1673.4837 232 -154.1868320345 0.111E-03 0.2752479580 0.0095074782 1678.9802 245 -154.1868334117 0.108E-03 0.2752190114 0.0095088350 1680.1751 247 -154.1868163730 0.108E-03 0.2751307358 0.0095055885 1683.6345 251 -154.1868193754 0.106E-03 0.2751374337 0.0095062731 1688.1049 257 -154.1868044800 0.104E-03 0.2750439801 0.0095038913 1697.0535 259 -154.1868131903 0.104E-03 0.2750897702 0.0095055826 1699.7200 260 -154.1868179934 0.103E-03 0.2751181451 0.0095064643 1710.4420 264 -154.1868277823 0.103E-03 0.2751864944 0.0095078828 1715.0960 268 -154.1868520056 0.103E-03 0.2753483077 0.0095116016 1722.2080 270 -154.1868647936 0.104E-03 0.2754141100 0.0095140356 1728.4104 272 -154.1868642441 0.104E-03 0.2754058435 0.0095140236 1740.1436 284 -154.1868322889 0.998E-04 0.2751694929 0.0095097677 1755.4083 294 -154.1868542678 0.977E-04 0.2752919767 0.0095137641 1760.5457 295 -154.1868597811 0.975E-04 0.2753322187 0.0095145254 1781.5638 328 -154.1868308132 0.905E-04 0.2751156688 0.0095107660 1799.1137 342 -154.1868518753 0.890E-04 0.2752583384 0.0095139231 1802.4260 346 -154.1868529754 0.881E-04 0.2752644602 0.0095141619 1807.6382 350 -154.1868375783 0.854E-04 0.2751640976 0.0095115894 1817.2604 371 -154.1868114815 0.818E-04 0.2750072024 0.0095071264 1824.9699 ========== ================= =========== =============== =============== ================= n_d = 7181565 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.280731 GB ] [ VIRT MEM : 13.986687 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7104.550227 s ] [ CPU TIME: 483376.888047 s ] <<<<< .. * Number of generators 6684194 .. >>>>> [ RES MEM : 7.280731 GB ] [ VIRT MEM : 13.986687 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7104.564814 s ] [ CPU TIME: 483376.902538 s ] <<<<< .. * Number of selectors 6684194 * Number of comb teeth 100 * pt2_n_tasks_max 412 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.9078849263841379 Summary at N_det = 7181565 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.13695398 # PT2 -0.04986044 0.00008130 # rPT2 -0.04939083 0.00008053 # # E+PT2 -154.18681441 0.00008130 # E+rPT2 -154.18634481 0.00008053 # ============ ============================= N_det = 7181565 N_states = 1 N_sop = 165735 * State 1 < S^2 > = 2.00000003292557 E = -154.136953975616 Variance = 0.275013764131483 PT norm = 9.750869274431601E-002 PT2 = -4.986043829656853E-002 rPT2 = -4.939083296529297E-002 E+PT2 = -154.186814413913 +/- 8.129760439090801E-005 E+rPT2 = -154.186344808581 +/- 8.053191139369003E-005 ----- Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.164880053519 Vee = 149.370930029861 Vecp = 0.000000000000000E+000 T = 154.207176440997 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0521 -154.19122047 -0.0552 -154.19351975 -0.0603 -154.19278447 -0.0659 -154.19209172 -0.0709 -154.19221134 -0.0779 -154.19248401 -0.0896 -154.19240841 =========== =================== * Number of unique beta determinants 771134 * Number of unique alpha determinants 1570444 .. >>>>> [ RES MEM : 8.868046 GB ] [ VIRT MEM : 18.228638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8032.047682 s ] [ CPU TIME: 548217.345410 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 14363178 * Number of threads for diagonalization 72 * Memory(Gb) 23.68795462325215 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1369539763 2.000000 0.813E-03 2 -154.1406778961 2.000000 0.747E-04 3 -154.1407545052 2.000000 0.106E-04 4 -154.1407678933 2.000000 0.493E-06 5 -154.1407692229 2.000000 0.910E-07 6 -154.1407694331 2.000000 0.127E-07 7 -154.1407694692 2.000000 0.209E-08 8 -154.1407694750 2.000000 0.357E-09 9 -154.1407694761 2.000000 0.688E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 22.459316 GB ] [ VIRT MEM : 35.031399 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16303.930335 s ] [ CPU TIME: 1124953.115180 s ] <<<<< .. .. >>>>> [ RES MEM : 9.189629 GB ] [ VIRT MEM : 18.550915 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16305.182059 s ] [ CPU TIME: 1124960.002806 s ] <<<<< .. * Energy of state 1 -154.1407694760511 * S^2 of state 1 2.000000041212635 * Saved determinants 14363178 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.761730 GB ] [ VIRT MEM : 15.009747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16470.695438 s ] [ CPU TIME: 1127012.404967 s ] <<<<< .. * Number of generators 13388164 .. >>>>> [ RES MEM : 8.761730 GB ] [ VIRT MEM : 15.009747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16470.724685 s ] [ CPU TIME: 1127014.506264 s ] <<<<< .. * Number of selectors 13388164 * Number of comb teeth 100 * pt2_n_tasks_max 412 * PT2 Energy denominator -154.1407694760511 .. >>>>> [ RES MEM : 11.015903 GB ] [ VIRT MEM : 17.289047 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16481.892016 s ] [ CPU TIME: 1127541.205298 s ] <<<<< .. * Number of generators 13388164 .. >>>>> [ RES MEM : 11.015903 GB ] [ VIRT MEM : 17.289047 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16481.920025 s ] [ CPU TIME: 1127541.233184 s ] <<<<< .. * Number of selectors 13388164 * Number of comb teeth 100 * pt2_n_tasks_max 412 * Number of tasks 13597865 * Number of fragmented tasks 4311 * Number of threads for PT2 72 * Memory (Gb) 11.65041768655181 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1876797610 0.153E-03 0.2637376362 0.0087820944 717.8299 4 -154.1867565426 0.924E-03 0.2573294924 0.0086518841 829.9982 5 -154.1873266452 0.940E-03 0.2607773049 0.0087508931 928.0439 6 -154.1878200331 0.899E-03 0.2624389425 0.0088783030 1035.5819 7 -154.1878387386 0.771E-03 0.2631115887 0.0088623648 1078.8565 8 -154.1875830957 0.668E-03 0.2615508441 0.0088214518 1218.6634 9 -154.1875640879 0.558E-03 0.2614128183 0.0088168617 1279.2195 10 -154.1874171704 0.518E-03 0.2604977637 0.0087912851 1283.7202 11 -154.1875194945 0.431E-03 0.2611558920 0.0088081056 1300.2187 12 -154.1876558219 0.378E-03 0.2619028608 0.0088319815 1362.1386 14 -154.1875401665 0.370E-03 0.2615532678 0.0088020381 1392.1489 15 -154.1874225639 0.353E-03 0.2607820027 0.0087848834 1448.7559 18 -154.1874220639 0.348E-03 0.2607548825 0.0087832052 1490.3230 19 -154.1873184849 0.332E-03 0.2601946116 0.0087626886 1547.9570 20 -154.1871839704 0.343E-03 0.2593561935 0.0087403644 1583.5382 22 -154.1871838378 0.315E-03 0.2591373933 0.0087453878 1595.5084 23 -154.1871885280 0.302E-03 0.2591689005 0.0087457597 1607.2040 24 -154.1872170954 0.290E-03 0.2593189546 0.0087517908 1654.8973 27 -154.1872258093 0.299E-03 0.2591798234 0.0087576789 1732.0629 28 -154.1872393747 0.294E-03 0.2592004049 0.0087619139 1786.3705 29 -154.1871548474 0.296E-03 0.2585673445 0.0087518680 1790.1054 30 -154.1870672829 0.298E-03 0.2580537281 0.0087368867 1830.7541 32 -154.1870093009 0.284E-03 0.2577639262 0.0087256468 1856.8110 34 -154.1870938497 0.295E-03 0.2582444174 0.0087412174 1927.0155 37 -154.1870527597 0.280E-03 0.2580672170 0.0087331522 1929.3915 40 -154.1870199134 0.260E-03 0.2579028480 0.0087269883 1934.5085 41 -154.1869737153 0.258E-03 0.2576574289 0.0087178164 1985.4046 43 -154.1870741609 0.254E-03 0.2582931997 0.0087341080 1988.1801 45 -154.1869582805 0.262E-03 0.2575473359 0.0087160191 2030.3234 47 -154.1869060033 0.254E-03 0.2572691610 0.0087070395 2042.6308 48 -154.1869146754 0.249E-03 0.2573249195 0.0087083141 2048.1759 50 -154.1868593283 0.240E-03 0.2569889079 0.0086988392 2079.9387 52 -154.1867315118 0.245E-03 0.2561933984 0.0086779384 2099.1108 53 -154.1867293006 0.237E-03 0.2561429030 0.0086789794 2101.1759 55 -154.1867243174 0.230E-03 0.2561195985 0.0086781260 2105.7662 58 -154.1867938450 0.222E-03 0.2564829499 0.0086917180 2107.6403 60 -154.1867889416 0.216E-03 0.2564358098 0.0086912124 2121.1551 61 -154.1867868233 0.212E-03 0.2563648854 0.0086926614 2125.2918 62 -154.1868446065 0.215E-03 0.2567161192 0.0087022679 2181.0516 71 -154.1868634294 0.196E-03 0.2568494054 0.0087051036 2205.2726 73 -154.1868928704 0.196E-03 0.2569054910 0.0087133847 2211.6906 75 -154.1868974157 0.190E-03 0.2569650640 0.0087128717 2218.1604 76 -154.1869123858 0.188E-03 0.2570463491 0.0087158176 2232.6333 77 -154.1868829994 0.188E-03 0.2568829158 0.0087103567 2245.6510 78 -154.1869000844 0.186E-03 0.2569907061 0.0087130867 2281.5267 80 -154.1869423795 0.182E-03 0.2572770135 0.0087194561 2282.7575 81 -154.1869526186 0.180E-03 0.2573526702 0.0087207863 2285.0929 84 -154.1869457315 0.173E-03 0.2573046142 0.0087197955 2316.2084 87 -154.1869619702 0.168E-03 0.2573949965 0.0087227838 2347.9410 91 -154.1869631188 0.162E-03 0.2574120093 0.0087229398 2360.7700 93 -154.1870258350 0.166E-03 0.2577568029 0.0087345407 2383.6568 103 -154.1870890111 0.161E-03 0.2580318462 0.0087483784 2408.0555 104 -154.1870817160 0.160E-03 0.2579862317 0.0087472145 2447.2527 105 -154.1870906011 0.159E-03 0.2580383005 0.0087488879 2467.0312 114 -154.1870458762 0.146E-03 0.2577275457 0.0087426040 2469.4233 115 -154.1870598092 0.145E-03 0.2577867647 0.0087456728 2488.3661 123 -154.1870694781 0.138E-03 0.2578897805 0.0087462215 2537.7031 125 -154.1870890523 0.138E-03 0.2579849757 0.0087500605 2548.3487 128 -154.1871342070 0.138E-03 0.2582419856 0.0087581089 2584.2772 134 -154.1871327581 0.134E-03 0.2582663405 0.0087568903 2594.6288 136 -154.1871473527 0.135E-03 0.2583776380 0.0087589706 2603.2330 137 -154.1871403098 0.135E-03 0.2583444192 0.0087575923 2604.7680 141 -154.1871564583 0.133E-03 0.2584685738 0.0087595361 2625.3927 143 -154.1871801237 0.132E-03 0.2585813626 0.0087643014 2640.6558 149 -154.1871925650 0.128E-03 0.2587017634 0.0087654241 2678.9984 153 -154.1871342076 0.126E-03 0.2583716850 0.0087547950 2692.6227 154 -154.1871437596 0.126E-03 0.2584096314 0.0087569134 2705.3102 156 -154.1871662986 0.125E-03 0.2585300275 0.0087613999 2707.2823 159 -154.1871495453 0.124E-03 0.2583878775 0.0087596966 2724.2272 163 -154.1871584945 0.122E-03 0.2584425043 0.0087611258 2728.1389 165 -154.1871599244 0.121E-03 0.2584546286 0.0087612312 2749.8621 168 -154.1871519845 0.120E-03 0.2584144225 0.0087595996 2761.6722 169 -154.1871527521 0.119E-03 0.2584266657 0.0087594586 2765.4649 170 -154.1871576328 0.118E-03 0.2584629873 0.0087599013 2779.2750 171 -154.1871506720 0.117E-03 0.2584104039 0.0087589673 2786.1314 172 -154.1871430468 0.117E-03 0.2583610932 0.0087577135 2796.3848 176 -154.1871701216 0.117E-03 0.2585329769 0.0087620249 2801.2682 177 -154.1871783494 0.116E-03 0.2585720416 0.0087636710 2813.7199 181 -154.1871847278 0.114E-03 0.2586119195 0.0087648657 2833.6820 188 -154.1871979343 0.109E-03 0.2586637030 0.0087679744 2850.4490 190 -154.1871986167 0.110E-03 0.2586661764 0.0087682757 2874.5699 194 -154.1871724165 0.110E-03 0.2585172043 0.0087635788 2880.9700 197 -154.1871546537 0.108E-03 0.2584072164 0.0087606106 2903.8980 201 -154.1871806700 0.108E-03 0.2585303842 0.0087660120 2921.6859 207 -154.1871929669 0.107E-03 0.2585890420 0.0087686990 2926.5581 210 -154.1871940426 0.106E-03 0.2585964075 0.0087689067 2927.7640 216 -154.1871556211 0.103E-03 0.2583427928 0.0087628074 2953.3314 220 -154.1871317545 0.103E-03 0.2581988190 0.0087587774 2968.5401 221 -154.1871236243 0.103E-03 0.2581564581 0.0087572503 2974.7178 228 -154.1871250957 0.101E-03 0.2581815983 0.0087571623 2976.6058 231 -154.1871126784 0.100E-03 0.2580897585 0.0087554485 2988.1952 235 -154.1871172791 0.100E-03 0.2581072773 0.0087564076 3004.5861 242 -154.1871061761 0.981E-04 0.2580591412 0.0087538191 3006.6430 248 -154.1871026096 0.972E-04 0.2580421600 0.0087531025 3019.5225 250 -154.1871150509 0.970E-04 0.2581259200 0.0087550451 3033.1413 251 -154.1871106395 0.967E-04 0.2581048979 0.0087541644 3040.9774 255 -154.1871243119 0.963E-04 0.2581615792 0.0087571751 3047.9413 257 -154.1871131439 0.962E-04 0.2581136083 0.0087547965 3063.9300 266 -154.1870892389 0.947E-04 0.2579748886 0.0087504676 3082.4219 267 -154.1870849619 0.945E-04 0.2579513316 0.0087496838 3087.1194 272 -154.1870777673 0.929E-04 0.2579243179 0.0087480012 3117.1579 290 -154.1870436195 0.904E-04 0.2577380529 0.0087417859 3118.8530 291 -154.1870460682 0.901E-04 0.2577567612 0.0087421351 3159.1329 312 -154.1870365631 0.863E-04 0.2577351261 0.0087394608 3164.7234 313 -154.1870399606 0.861E-04 0.2577561365 0.0087399896 3168.0316 322 -154.1870452469 0.838E-04 0.2577311064 0.0087423708 3172.5855 328 -154.1870585849 0.843E-04 0.2578211974 0.0087443855 3180.0635 ========== ================= =========== =============== =============== ================= n_d = 14363178 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.899632 GB ] [ VIRT MEM : 19.188877 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19715.093753 s ] [ CPU TIME: 1348899.273084 s ] <<<<< .. * Number of generators 13388164 .. >>>>> [ RES MEM : 12.899632 GB ] [ VIRT MEM : 19.188877 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19715.122716 s ] [ CPU TIME: 1348899.301930 s ] <<<<< .. * Number of selectors 13388164 * Number of comb teeth 100 * pt2_n_tasks_max 412 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.9144679289865670 Summary at N_det = 14363178 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.14076948 # PT2 -0.04628911 0.00008434 # rPT2 -0.04588785 0.00008361 # # E+PT2 -154.18705858 0.00008434 # E+rPT2 -154.18665732 0.00008361 # ============ ============================= N_det = 14363178 N_states = 1 N_sop = 291665 * State 1 < S^2 > = 2.00000004121263 E = -154.140769476051 Variance = 0.257821197402484 PT norm = 9.351141885365133E-002 PT2 = -4.628910879963326E-002 rPT2 = -4.588784777097654E-002 E+PT2 = -154.187058584851 +/- 8.433896504140965E-005 E+rPT2 = -154.186657323822 +/- 8.360786563712326E-005 ----- Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.165233739755 Vee = 149.359743295784 Vecp = 0.000000000000000E+000 T = 154.214901360875 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0494 -154.19075116 -0.0521 -154.19093426 -0.0552 -154.19225050 -0.0603 -154.19230566 -0.0659 -154.19196390 -0.0709 -154.19209178 -0.0779 -154.19234289 =========== =================== * Number of unique beta determinants 1185965 * Number of unique alpha determinants 2560198 .. >>>>> [ RES MEM : 15.636162 GB ] [ VIRT MEM : 26.918667 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23561.729514 s ] [ CPU TIME: 1617089.850395 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 28726402 * Number of threads for diagonalization 72 * Memory(Gb) 45.66039728745818 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1407694767 2.000000 0.112E-02 2 -154.1460326031 2.000000 0.141E-03 3 -154.1461626965 2.000000 0.166E-04 4 -154.1461855540 2.000000 0.917E-06 5 -154.1461881771 2.000000 0.186E-06 6 -154.1461886563 2.000000 0.316E-07 7 -154.1461887441 2.000000 0.532E-08 8 -154.1461887586 2.000000 0.893E-09 9 -154.1461887611 2.000000 0.163E-09 10 -154.1461887616 2.000000 0.298E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 43.463894 GB ] [ VIRT MEM : 59.879620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62142.410495 s ] [ CPU TIME: 4302374.746427 s ] <<<<< .. .. >>>>> [ RES MEM : 15.426319 GB ] [ VIRT MEM : 26.704308 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62145.099225 s ] [ CPU TIME: 4302383.673522 s ] <<<<< .. * Energy of state 1 -154.1461887616066 * S^2 of state 1 2.000000040035177 * Saved determinants 28726402 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 15.166931 GB ] [ VIRT MEM : 21.425106 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62477.829168 s ] [ CPU TIME: 4306245.161411 s ] <<<<< .. * Number of generators 26956337 .. >>>>> [ RES MEM : 15.166931 GB ] [ VIRT MEM : 21.425106 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62477.889844 s ] [ CPU TIME: 4306249.520098 s ] <<<<< .. * Number of selectors 26956337 * Number of comb teeth 100 * pt2_n_tasks_max 412 * PT2 Energy denominator -154.1461887616066 .. >>>>> [ RES MEM : 19.802082 GB ] [ VIRT MEM : 26.104137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62498.514457 s ] [ CPU TIME: 4307065.157003 s ] <<<<< .. * Number of generators 26956337 .. >>>>> [ RES MEM : 19.802082 GB ] [ VIRT MEM : 26.104137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62498.572063 s ] [ CPU TIME: 4307065.214414 s ] <<<<< .. * Number of selectors 26956337 * Number of comb teeth 100 * pt2_n_tasks_max 412 * Number of tasks 27168323 * Number of fragmented tasks 4390 * Number of threads for PT2 72 * Memory (Gb) 13.08802620317787 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1860102956 0.129E-02 0.2241698955 0.0074445297 1130.6048 4 -154.1871593214 0.161E-02 0.2307364855 0.0076552815 1346.7708 5 -154.1870975620 0.121E-02 0.2302442296 0.0076480360 1425.5588 6 -154.1863519131 0.128E-02 0.2262589715 0.0075079438 1633.8025 7 -154.1866018826 0.105E-02 0.2280403743 0.0075448116 1780.5766 8 -154.1869161100 0.915E-03 0.2298948931 0.0075984058 1929.5957 9 -154.1870027201 0.776E-03 0.2306746710 0.0076063629 2062.3568 11 -154.1869849192 0.640E-03 0.2302199750 0.0076139138 2099.1012 12 -154.1871426781 0.602E-03 0.2310735336 0.0076419025 2196.8880 14 -154.1869648290 0.576E-03 0.2297815094 0.0076198265 2250.0510 15 -154.1870131532 0.538E-03 0.2299475676 0.0076329094 2359.9997 19 -154.1870232252 0.429E-03 0.2302229004 0.0076286093 2519.2597 20 -154.1873881984 0.549E-03 0.2326347101 0.0076852147 2543.0601 22 -154.1875407816 0.516E-03 0.2334777732 0.0077137641 2623.7977 25 -154.1874967270 0.474E-03 0.2332655530 0.0077048145 2638.6887 26 -154.1875687441 0.461E-03 0.2335813468 0.0077204305 2664.1163 27 -154.1875469018 0.444E-03 0.2333712291 0.0077184826 2807.9527 28 -154.1875917112 0.429E-03 0.2336444567 0.0077270845 2866.9509 29 -154.1875353062 0.412E-03 0.2332064825 0.0077197222 2960.3098 30 -154.1875102932 0.398E-03 0.2331392244 0.0077126817 2970.1937 32 -154.1875375781 0.376E-03 0.2333898607 0.0077149547 3034.3628 33 -154.1875524332 0.361E-03 0.2334863249 0.0077170161 3072.4138 35 -154.1875478710 0.365E-03 0.2334754639 0.0077150573 3124.8963 36 -154.1875861696 0.352E-03 0.2336504454 0.0077229364 3213.5878 38 -154.1875513705 0.335E-03 0.2334804699 0.0077149766 3229.3528 39 -154.1875036184 0.329E-03 0.2332251090 0.0077049223 3261.9430 41 -154.1875366538 0.314E-03 0.2334267297 0.0077099783 3287.5675 43 -154.1874383875 0.308E-03 0.2327639231 0.0076964978 3290.7551 44 -154.1874100113 0.302E-03 0.2326153527 0.0076908221 3336.8487 45 -154.1873727786 0.287E-03 0.2324152420 0.0076838093 3357.3017 48 -154.1872938903 0.281E-03 0.2319747384 0.0076695934 3370.4046 49 -154.1872605062 0.277E-03 0.2318158068 0.0076627236 3394.8281 50 -154.1873091755 0.276E-03 0.2320824019 0.0076716382 3417.1149 51 -154.1872836680 0.267E-03 0.2319443187 0.0076669417 3448.2682 52 -154.1873243864 0.265E-03 0.2321282375 0.0076755903 3456.0938 53 -154.1873168819 0.260E-03 0.2320773200 0.0076746460 3461.6269 54 -154.1872691641 0.257E-03 0.2318318080 0.0076656039 3478.1102 55 -154.1873391314 0.262E-03 0.2322706406 0.0076772355 3526.4079 58 -154.1873638569 0.251E-03 0.2324241974 0.0076814113 3533.7322 61 -154.1874625384 0.253E-03 0.2330325060 0.0076983753 3565.2738 63 -154.1874892951 0.245E-03 0.2331709105 0.0077036766 3586.0737 67 -154.1874798048 0.232E-03 0.2330985804 0.0077023564 3599.9701 69 -154.1874194200 0.229E-03 0.2327886712 0.0076906085 3602.3051 71 -154.1875010547 0.226E-03 0.2332862377 0.0077047096 3613.0554 73 -154.1874961944 0.221E-03 0.2332803890 0.0077034105 3658.3990 75 -154.1875379975 0.219E-03 0.2335590131 0.0077102279 3684.5130 76 -154.1875768217 0.219E-03 0.2337983308 0.0077167507 3695.7998 77 -154.1875737377 0.216E-03 0.2337570307 0.0077169256 3719.9347 78 -154.1875883225 0.214E-03 0.2338274910 0.0077198297 3747.4708 80 -154.1876041945 0.208E-03 0.2338970957 0.0077234902 3750.4845 81 -154.1876577192 0.212E-03 0.2342034642 0.0077331175 3768.9900 82 -154.1876588458 0.210E-03 0.2342347973 0.0077325830 3785.5845 84 -154.1876691126 0.205E-03 0.2343233821 0.0077332054 3827.3300 86 -154.1876657192 0.202E-03 0.2343187754 0.0077317380 3846.1766 87 -154.1876260120 0.204E-03 0.2340625920 0.0077253365 3868.6820 91 -154.1876284291 0.197E-03 0.2340823793 0.0077255886 3888.5176 92 -154.1876221826 0.195E-03 0.2340321784 0.0077249359 3891.0549 93 -154.1876020933 0.194E-03 0.2339249168 0.0077212139 3926.9829 96 -154.1875737524 0.195E-03 0.2337948299 0.0077154151 3947.5281 97 -154.1875569293 0.194E-03 0.2336924615 0.0077125422 3956.2689 98 -154.1875733515 0.194E-03 0.2337540948 0.0077165734 3958.7128 100 -154.1875962815 0.191E-03 0.2338661625 0.0077210012 3962.5014 103 -154.1876269535 0.189E-03 0.2340955361 0.0077251173 3994.6590 104 -154.1876369694 0.188E-03 0.2341414848 0.0077270381 4008.8821 105 -154.1876446624 0.186E-03 0.2341854920 0.0077285723 4037.5868 110 -154.1876001252 0.182E-03 0.2339365107 0.0077204333 4051.2811 111 -154.1876305522 0.183E-03 0.2341302795 0.0077252396 4124.1447 120 -154.1875975784 0.169E-03 0.2339693289 0.0077180927 4133.8254 122 -154.1876018468 0.167E-03 0.2340239078 0.0077181612 4140.1218 123 -154.1876155518 0.167E-03 0.2340918046 0.0077208888 4199.5085 124 -154.1875962722 0.163E-03 0.2339347551 0.0077188905 4216.5472 126 -154.1875923798 0.161E-03 0.2339421823 0.0077174260 4237.1406 127 -154.1875942882 0.159E-03 0.2339391290 0.0077181585 4239.3120 128 -154.1875991504 0.158E-03 0.2339511022 0.0077193251 4285.6793 131 -154.1875733951 0.155E-03 0.2337840920 0.0077151642 4287.9195 134 -154.1875781815 0.151E-03 0.2338066679 0.0077162432 4308.5270 136 -154.1875771001 0.149E-03 0.2337948928 0.0077162973 4313.8242 137 -154.1875905419 0.149E-03 0.2338648449 0.0077187894 4352.9155 138 -154.1875660925 0.150E-03 0.2337140858 0.0077146880 4358.1103 141 -154.1875756646 0.147E-03 0.2338280438 0.0077147326 4364.8037 143 -154.1875859889 0.145E-03 0.2338820559 0.0077167716 4431.9701 148 -154.1875967966 0.144E-03 0.2339664308 0.0077181497 4456.8468 151 -154.1875677933 0.146E-03 0.2337986322 0.0077128371 4461.3842 152 -154.1875678956 0.145E-03 0.2337996763 0.0077128249 4493.6316 155 -154.1875400044 0.143E-03 0.2336142181 0.0077086173 4509.5042 156 -154.1875411561 0.142E-03 0.2336132434 0.0077089971 4545.2885 159 -154.1875432818 0.141E-03 0.2336223722 0.0077095381 4567.5099 165 -154.1875616399 0.137E-03 0.2337572854 0.0077119100 4579.5949 168 -154.1875928767 0.136E-03 0.2339220627 0.0077181056 4583.8794 169 -154.1875767202 0.135E-03 0.2338238178 0.0077153312 4606.0804 170 -154.1875702358 0.134E-03 0.2337915866 0.0077141006 4669.1689 175 -154.1876001596 0.132E-03 0.2339432327 0.0077199052 4683.7189 181 -154.1875836126 0.130E-03 0.2338536467 0.0077168465 4704.7283 182 -154.1875864200 0.129E-03 0.2338664897 0.0077174865 4709.9510 186 -154.1876089439 0.127E-03 0.2340085541 0.0077210565 4758.3158 193 -154.1876151963 0.124E-03 0.2339829079 0.0077239419 4776.7305 197 -154.1876015200 0.122E-03 0.2339091705 0.0077214445 4816.0387 201 -154.1876059515 0.121E-03 0.2339124440 0.0077227914 4819.6805 203 -154.1875977226 0.120E-03 0.2338634999 0.0077213255 4843.1240 207 -154.1876216872 0.120E-03 0.2339931900 0.0077258750 4851.0027 210 -154.1876090660 0.119E-03 0.2339230794 0.0077234543 4876.8538 214 -154.1876071101 0.116E-03 0.2339111227 0.0077231494 4881.2434 215 -154.1876035191 0.116E-03 0.2338833140 0.0077226584 4887.4412 216 -154.1876028914 0.115E-03 0.2338767544 0.0077226569 4892.5566 217 -154.1875967841 0.115E-03 0.2338437190 0.0077215133 4901.0931 218 -154.1875970825 0.115E-03 0.2338517875 0.0077214695 4926.2427 221 -154.1875742620 0.114E-03 0.2337157128 0.0077175835 4939.2897 226 -154.1875663722 0.113E-03 0.2336711583 0.0077161812 4940.7574 227 -154.1875684116 0.112E-03 0.2336770347 0.0077167241 4960.4442 228 -154.1875639354 0.112E-03 0.2336479731 0.0077160163 4974.2002 234 -154.1875387311 0.109E-03 0.2334830228 0.0077121996 4985.9567 239 -154.1875600654 0.108E-03 0.2336179094 0.0077155963 4994.6099 242 -154.1875678640 0.107E-03 0.2336868262 0.0077163815 5040.9618 252 -154.1875289278 0.105E-03 0.2334671664 0.0077092166 5046.0408 255 -154.1875402613 0.105E-03 0.2335325320 0.0077111273 5050.0184 257 -154.1875363063 0.104E-03 0.2335104495 0.0077104472 5086.4057 263 -154.1875278742 0.102E-03 0.2334653958 0.0077087693 5107.8196 266 -154.1875365249 0.101E-03 0.2335514835 0.0077094000 5125.5389 268 -154.1875310792 0.101E-03 0.2335321225 0.0077080665 5139.9558 270 -154.1875400409 0.101E-03 0.2335663797 0.0077100875 5181.7543 284 -154.1875554748 0.967E-04 0.2336487238 0.0077131067 5218.8507 292 -154.1875528138 0.958E-04 0.2336523396 0.0077122726 5221.6714 293 -154.1875409729 0.962E-04 0.2335785286 0.0077102671 5246.0847 303 -154.1875369923 0.935E-04 0.2335708048 0.0077091228 5256.8538 306 -154.1875434615 0.933E-04 0.2336066652 0.0077103157 5279.1512 307 -154.1875436698 0.930E-04 0.2336067551 0.0077103724 5295.4589 310 -154.1875412809 0.921E-04 0.2335977149 0.0077097724 5308.8977 316 -154.1875369463 0.919E-04 0.2335771609 0.0077088677 5333.9624 322 -154.1875278586 0.911E-04 0.2335066444 0.0077075897 5339.4812 328 -154.1875041561 0.911E-04 0.2333820025 0.0077030049 5366.5104 331 -154.1875051153 0.903E-04 0.2333776917 0.0077034396 5385.9231 346 -154.1875034556 0.880E-04 0.2333579960 0.0077033698 5400.0825 350 -154.1875313698 0.896E-04 0.2335195775 0.0077083516 5418.6752 359 -154.1875227256 0.885E-04 0.2334649220 0.0077069519 5443.0667 361 -154.1875353652 0.887E-04 0.2335346260 0.0077092552 5481.6827 369 -154.1875212390 0.877E-04 0.2334581608 0.0077066517 5501.0665 372 -154.1875301664 0.875E-04 0.2335121698 0.0077081416 5505.6876 380 -154.1875339019 0.866E-04 0.2335427088 0.0077085574 5507.8896 389 -154.1875468267 0.857E-04 0.2335922934 0.0077115721 5513.6901 394 -154.1875291437 0.852E-04 0.2334908271 0.0077083963 5586.2727 421 -154.1874789220 0.814E-04 0.2332030167 0.0076993343 5595.7226 422 -154.1874866232 0.815E-04 0.2332455678 0.0077007434 5668.1936 ========== ================= =========== =============== =============== ================= n_d = 28726402 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 22.926987 GB ] [ VIRT MEM : 36.168594 GB ] <<<<< .. .. >>>>> [ WALL TIME: 68269.088045 s ] [ CPU TIME: 4706701.361106 s ] <<<<< .. * Number of generators 26956337 .. >>>>> [ RES MEM : 22.926987 GB ] [ VIRT MEM : 36.168594 GB ] <<<<< .. .. >>>>> [ WALL TIME: 68269.147403 s ] [ CPU TIME: 4706701.420265 s ] <<<<< .. * Number of selectors 26956337 * Number of comb teeth 100 * pt2_n_tasks_max 412 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.9236282426459282 Summary at N_det = 28726402 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.14618876 # PT2 -0.04133118 0.00007561 # rPT2 -0.04101509 0.00007503 # # E+PT2 -154.18751994 0.00007561 # E+rPT2 -154.18720385 0.00007503 # ============ ============================= N_det = 28726402 N_states = 1 N_sop = 559480 * State 1 < S^2 > = 2.00000004003518 E = -154.146188761607 Variance = 0.233427128157759 PT norm = 8.778778886682263E-002 PT2 = -4.133118124138777E-002 rPT2 = -4.101509041332251E-002 E+PT2 = -154.187519942848 +/- 7.560512155452102E-005 E+rPT2 = -154.187203852020 +/- 7.502691196165772E-005 ----- Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.166773707844 Vee = 149.344874965842 Vecp = 0.000000000000000E+000 T = 154.225890373351 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0459 -154.19180410 -0.0494 -154.19142232 -0.0521 -154.19132751 -0.0552 -154.19190620 -0.0603 -154.19204924 -0.0659 -154.19188752 -0.0709 -154.19200132 =========== =================== * Number of unique beta determinants 1808000 * Number of unique alpha determinants 4226249 .. >>>>> [ RES MEM : 29.023495 GB ] [ VIRT MEM : 43.545887 GB ] <<<<< .. .. >>>>> [ WALL TIME: 84237.417523 s ] [ CPU TIME: 5816940.005749 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 57452855 * Number of threads for diagonalization 72 * Memory(Gb) 88.67928861826658 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1461887620 2.000000 0.140E-02 2 -154.1528930752 2.000000 0.218E-03 3 -154.1530925174 2.000000 0.248E-04 4 -154.1531286946 2.000000 0.158E-05 5 -154.1531333059 2.000000 0.351E-06 6 -154.1531342255 2.000000 0.603E-07 7 -154.1531344046 2.000000 0.111E-07 8 -154.1531344356 2.000000 0.203E-08 9 -154.1531344416 2.000000 0.396E-09 10 -154.1531344428 2.000000 0.787E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 84.676628 GB ] [ VIRT MEM : 109.467289 GB ] <<<<< .. .. >>>>> [ WALL TIME: 243846.915655 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 28.601284 GB ] [ VIRT MEM : 43.117661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 243852.671156 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -154.1531344427832 * S^2 of state 1 2.000000006690473 * Saved determinants 57452855 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 27.792118 GB ] [ VIRT MEM : 34.138256 GB ] <<<<< .. .. >>>>> [ WALL TIME: 244516.363359 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 54217152 .. >>>>> [ RES MEM : 27.792118 GB ] [ VIRT MEM : 34.138256 GB ] <<<<< .. .. >>>>> [ WALL TIME: 244516.480677 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 54217152 * Number of comb teeth 100 * pt2_n_tasks_max 412 * PT2 Energy denominator -154.1531344427832 .. >>>>> [ RES MEM : 37.516300 GB ] [ VIRT MEM : 43.929600 GB ] <<<<< .. .. >>>>> [ WALL TIME: 244558.525240 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 54217152 .. >>>>> [ RES MEM : 37.516300 GB ] [ VIRT MEM : 43.929600 GB ] <<<<< .. .. >>>>> [ WALL TIME: 244558.640351 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 54217152 * Number of comb teeth 100 * pt2_n_tasks_max 412 * Number of tasks 54431095 * Number of fragmented tasks 4493 * Number of threads for PT2 72 * Memory (Gb) 15.96661458551884 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1871150040 0.589E-03 0.1956056745 0.0062199744 2021.5073 4 -154.1880666667 0.102E-02 0.2007491432 0.0064020648 2397.1828 5 -154.1882637265 0.802E-03 0.2019894481 0.0064311002 2742.7560 6 -154.1883107696 0.572E-03 0.2017794383 0.0064587113 3107.1900 7 -154.1880071970 0.587E-03 0.2001071194 0.0064025918 3321.3539 8 -154.1879300620 0.526E-03 0.2002222107 0.0063726942 3734.1829 9 -154.1877906281 0.471E-03 0.1996563337 0.0063438883 3931.6148 10 -154.1878094813 0.403E-03 0.1999706631 0.0063405159 3952.2071 11 -154.1877374894 0.382E-03 0.1996009730 0.0063243947 3988.0180 12 -154.1874666045 0.370E-03 0.1980206025 0.0062775102 4204.4677 13 -154.1874146607 0.353E-03 0.1979865591 0.0062633289 4210.2045 14 -154.1878608118 0.550E-03 0.2003500703 0.0063482200 4439.6147 15 -154.1879819144 0.519E-03 0.2011175652 0.0063680640 4460.6065 17 -154.1880906253 0.487E-03 0.2019528938 0.0063833160 4574.0817 18 -154.1880446606 0.461E-03 0.2017164903 0.0063752645 4719.0823 19 -154.1880390557 0.436E-03 0.2017575909 0.0063727042 4833.2413 20 -154.1880707600 0.420E-03 0.2019454677 0.0063778150 4954.2042 22 -154.1881699630 0.402E-03 0.2026226141 0.0063935271 5059.0058 23 -154.1882199496 0.385E-03 0.2029111635 0.0064028795 5070.4847 24 -154.1882376868 0.369E-03 0.2029534972 0.0064073830 5164.1232 25 -154.1882142721 0.355E-03 0.2027109058 0.0064068303 5224.4865 26 -154.1882189995 0.344E-03 0.2027712637 0.0064073726 5299.4067 27 -154.1881757766 0.334E-03 0.2024468868 0.0064012615 5480.6081 28 -154.1882126497 0.324E-03 0.2026208240 0.0064089704 5550.9011 29 -154.1882432777 0.315E-03 0.2028507555 0.0064131174 5597.5831 30 -154.1881443740 0.311E-03 0.2022994105 0.0063951826 5791.5756 31 -154.1881963748 0.292E-03 0.2026805395 0.0064017329 5796.2792 32 -154.1882259405 0.286E-03 0.2027457560 0.0064106184 5998.6373 35 -154.1881790042 0.252E-03 0.2024967693 0.0064022128 6130.9050 37 -154.1882485526 0.247E-03 0.2028835017 0.0064151371 6161.8480 38 -154.1882041933 0.245E-03 0.2025690238 0.0064089040 6216.3668 39 -154.1881926204 0.243E-03 0.2024569526 0.0064083742 6220.8186 40 -154.1881889263 0.237E-03 0.2024472970 0.0064073302 6254.4660 41 -154.1881987868 0.226E-03 0.2024890412 0.0064091730 6256.3487 42 -154.1882431983 0.225E-03 0.2026897666 0.0064187059 6343.3711 43 -154.1881699492 0.217E-03 0.2022648128 0.0064055032 6417.3156 45 -154.1880815658 0.212E-03 0.2016767342 0.0063916902 6439.3127 46 -154.1880877780 0.207E-03 0.2018497965 0.0063898033 6453.5532 47 -154.1880736979 0.203E-03 0.2017292130 0.0063881942 6533.6658 48 -154.1880767951 0.199E-03 0.2017591152 0.0063882650 6572.4887 49 -154.1880657289 0.195E-03 0.2016675227 0.0063868697 6577.1125 50 -154.1880870122 0.191E-03 0.2017855658 0.0063905179 6625.7310 51 -154.1880856537 0.187E-03 0.2017235154 0.0063917384 6675.9902 52 -154.1881575977 0.197E-03 0.2021664738 0.0064037926 6719.0005 54 -154.1882857028 0.206E-03 0.2028584750 0.0064275939 6767.8650 56 -154.1883250828 0.201E-03 0.2030241864 0.0064365104 6789.5984 58 -154.1883314927 0.193E-03 0.2030070074 0.0064390614 6851.0844 60 -154.1883304601 0.195E-03 0.2030403161 0.0064378455 6858.9098 61 -154.1883198690 0.193E-03 0.2029390894 0.0064369689 6880.5064 62 -154.1883327082 0.190E-03 0.2029779616 0.0064402198 6910.0816 63 -154.1883312250 0.187E-03 0.2029175466 0.0064415185 6943.4945 65 -154.1883802763 0.186E-03 0.2032280437 0.0064492117 6951.5280 67 -154.1883983729 0.180E-03 0.2033381741 0.0064522348 6971.7491 68 -154.1883599488 0.182E-03 0.2030749556 0.0064466429 7030.8125 71 -154.1883398041 0.173E-03 0.2030982317 0.0064391787 7065.0039 73 -154.1883083643 0.166E-03 0.2029136008 0.0064336443 7083.9582 74 -154.1883010637 0.164E-03 0.2028764403 0.0064321388 7117.8105 76 -154.1883032943 0.160E-03 0.2028729090 0.0064326686 7162.8394 77 -154.1882935295 0.158E-03 0.2028755817 0.0064297769 7211.3241 78 -154.1883271978 0.160E-03 0.2030394542 0.0064365927 7286.8263 82 -154.1882850534 0.158E-03 0.2027914261 0.0064288616 7308.3342 84 -154.1882978119 0.155E-03 0.2028496906 0.0064316016 7389.4402 87 -154.1882985649 0.150E-03 0.2028878492 0.0064308533 7488.3976 91 -154.1883123947 0.145E-03 0.2029863212 0.0064329871 7495.8369 92 -154.1883132740 0.143E-03 0.2030211804 0.0064323158 7567.1673 95 -154.1882508586 0.149E-03 0.2026391137 0.0064216363 7590.5889 97 -154.1882310185 0.147E-03 0.2025220732 0.0064185152 7643.0981 100 -154.1882366296 0.143E-03 0.2025829793 0.0064186258 7714.4902 104 -154.1882654171 0.144E-03 0.2027433451 0.0064237443 7759.7243 105 -154.1882531461 0.143E-03 0.2026711728 0.0064217202 7782.3226 107 -154.1882240682 0.143E-03 0.2025303386 0.0064159271 7808.1278 109 -154.1882270208 0.143E-03 0.2025847860 0.0064154852 7816.6563 111 -154.1882319779 0.140E-03 0.2026121701 0.0064165717 7845.0372 113 -154.1881896584 0.143E-03 0.2023546808 0.0064094903 7901.3613 114 -154.1881896703 0.142E-03 0.2023317146 0.0064100828 7922.9822 115 -154.1882040718 0.142E-03 0.2023947103 0.0064128609 7950.8624 120 -154.1881960593 0.138E-03 0.2023852260 0.0064106420 8004.1393 122 -154.1882100420 0.138E-03 0.2023901603 0.0064154450 8039.0018 123 -154.1882161588 0.137E-03 0.2024296874 0.0064163270 8075.8667 124 -154.1882073980 0.137E-03 0.2023747789 0.0064148076 8111.6915 125 -154.1882059518 0.136E-03 0.2023491867 0.0064149547 8126.0992 126 -154.1882274037 0.136E-03 0.2024735326 0.0064186566 8197.4126 128 -154.1882397977 0.135E-03 0.2025601943 0.0064204583 8233.7371 131 -154.1882385491 0.134E-03 0.2025611639 0.0064198922 8248.3150 134 -154.1882450603 0.131E-03 0.2026084578 0.0064209173 8260.4538 135 -154.1882539773 0.130E-03 0.2026720146 0.0064221889 8262.8138 136 -154.1882384767 0.130E-03 0.2025692720 0.0064197004 8321.6806 137 -154.1882390749 0.129E-03 0.2025580011 0.0064200463 8350.8821 139 -154.1882187806 0.128E-03 0.2024504283 0.0064161243 8356.1757 141 -154.1882095636 0.126E-03 0.2024263848 0.0064136333 8387.1506 142 -154.1882159876 0.126E-03 0.2024512367 0.0064150053 8391.6749 143 -154.1882153749 0.125E-03 0.2024431191 0.0064150699 8428.7299 144 -154.1882188875 0.124E-03 0.2024563336 0.0064158607 8451.0678 146 -154.1882527599 0.129E-03 0.2026429576 0.0064221187 8459.3391 148 -154.1882927019 0.130E-03 0.2028889733 0.0064286021 8471.8882 149 -154.1882894441 0.129E-03 0.2028782968 0.0064277617 8512.7195 151 -154.1882917020 0.127E-03 0.2028811331 0.0064285538 8530.8232 152 -154.1882921381 0.126E-03 0.2028684084 0.0064290524 8609.9541 154 -154.1883008171 0.127E-03 0.2029009712 0.0064309140 8647.6970 155 -154.1883314334 0.130E-03 0.2030904816 0.0064359114 8656.6755 157 -154.1883540405 0.129E-03 0.2032005689 0.0064406322 8699.2021 159 -154.1883633389 0.128E-03 0.2032341211 0.0064426978 8710.5829 160 -154.1883488510 0.128E-03 0.2031412280 0.0064402934 8730.3465 163 -154.1883598457 0.128E-03 0.2031805186 0.0064428022 8762.8657 165 -154.1883576232 0.127E-03 0.2031812423 0.0064420684 8791.8403 167 -154.1883228675 0.128E-03 0.2029722386 0.0064361033 8813.2746 168 -154.1883212851 0.127E-03 0.2029889271 0.0064352318 8870.8684 170 -154.1883409646 0.127E-03 0.2030550176 0.0064400947 8885.4805 171 -154.1883432704 0.126E-03 0.2030677129 0.0064405133 8898.4541 172 -154.1883480609 0.125E-03 0.2030782784 0.0064418476 8909.3733 174 -154.1883318554 0.124E-03 0.2029808639 0.0064390589 8942.7977 175 -154.1883283199 0.124E-03 0.2029541566 0.0064385861 8954.9384 176 -154.1883226066 0.123E-03 0.2029096226 0.0064378692 8979.4133 181 -154.1882863083 0.121E-03 0.2027029356 0.0064314691 9038.4529 182 -154.1882911044 0.120E-03 0.2027438255 0.0064320053 9077.7350 186 -154.1882992321 0.121E-03 0.2027663691 0.0064340168 9088.6982 188 -154.1882909495 0.120E-03 0.2027186106 0.0064324546 9090.3752 189 -154.1882919105 0.119E-03 0.2027165828 0.0064328236 9100.3333 190 -154.1882880006 0.119E-03 0.2026872405 0.0064322498 9144.9311 191 -154.1882768625 0.119E-03 0.2026310856 0.0064301054 9146.9712 192 -154.1882839418 0.118E-03 0.2026766268 0.0064312348 9184.0072 197 -154.1882642675 0.115E-03 0.2025784732 0.0064274330 9227.3810 198 -154.1882579061 0.115E-03 0.2025459317 0.0064262584 9253.7363 202 -154.1882668150 0.113E-03 0.2025985971 0.0064278529 9258.1005 203 -154.1882730130 0.113E-03 0.2026358905 0.0064288621 9267.0687 207 -154.1882806165 0.112E-03 0.2026578994 0.0064307295 9298.2304 212 -154.1882941395 0.111E-03 0.2027441288 0.0064328518 9302.0899 213 -154.1882884820 0.111E-03 0.2027106287 0.0064318975 9348.0159 215 -154.1882912682 0.109E-03 0.2027138770 0.0064325844 9349.5303 216 -154.1882959548 0.108E-03 0.2027253419 0.0064338014 9372.9069 217 -154.1882969028 0.108E-03 0.2027304738 0.0064339011 9398.9740 218 -154.1882945132 0.107E-03 0.2027132282 0.0064335216 9413.5196 220 -154.1883188811 0.108E-03 0.2028520248 0.0064377450 9425.5033 221 -154.1883280598 0.108E-03 0.2029138423 0.0064391293 9455.5412 224 -154.1883048788 0.108E-03 0.2027823953 0.0064350533 9497.9955 228 -154.1883263665 0.108E-03 0.2029165430 0.0064384775 9530.3532 229 -154.1883232491 0.107E-03 0.2028942141 0.0064380074 9547.8476 232 -154.1883259631 0.106E-03 0.2029147683 0.0064383507 9556.1935 235 -154.1883254875 0.105E-03 0.2029336868 0.0064377259 9566.7472 236 -154.1883269348 0.105E-03 0.2029493117 0.0064377393 9572.2421 241 -154.1883368530 0.104E-03 0.2030181714 0.0064391938 9594.7098 244 -154.1883458887 0.103E-03 0.2030870111 0.0064403999 9614.3163 247 -154.1883267013 0.103E-03 0.2029707356 0.0064371705 9656.7794 248 -154.1883378454 0.103E-03 0.2030346764 0.0064391153 9685.3510 251 -154.1883397130 0.102E-03 0.2030422022 0.0064394758 9732.0591 256 -154.1883509968 0.102E-03 0.2030947602 0.0064417148 9746.6434 259 -154.1883397129 0.101E-03 0.2030167180 0.0064401128 9750.4497 260 -154.1883412951 0.101E-03 0.2030387390 0.0064401331 9791.8005 264 -154.1883605935 0.101E-03 0.2031461081 0.0064436866 9812.1681 265 -154.1883557038 0.101E-03 0.2031246588 0.0064426767 9863.0657 270 -154.1883691720 0.998E-04 0.2032168170 0.0064447589 9903.2551 272 -154.1883715907 0.992E-04 0.2032482254 0.0064446482 9926.6368 277 -154.1883721584 0.978E-04 0.2032627711 0.0064444077 9983.5553 280 -154.1883977301 0.987E-04 0.2034058803 0.0064490927 9985.3122 289 -154.1883967146 0.969E-04 0.2034001233 0.0064489385 9993.1432 290 -154.1884049910 0.969E-04 0.2034330976 0.0064508806 10024.1706 294 -154.1884284292 0.977E-04 0.2035690431 0.0064549354 10056.7132 298 -154.1884141809 0.967E-04 0.2034762388 0.0064525662 10080.4040 303 -154.1884057902 0.955E-04 0.2034167308 0.0064512914 10089.1171 306 -154.1883910865 0.962E-04 0.2033261699 0.0064488063 10111.0813 307 -154.1884057565 0.970E-04 0.2034217808 0.0064510902 10162.6816 314 -154.1883786632 0.948E-04 0.2032562827 0.0064463940 10181.4510 316 -154.1883848618 0.943E-04 0.2033018511 0.0064472837 10190.8630 319 -154.1884069014 0.969E-04 0.2034279107 0.0064511037 10234.5186 325 -154.1884017860 0.958E-04 0.2033976086 0.0064503025 10246.7350 328 -154.1884025490 0.950E-04 0.2033886223 0.0064507097 10270.1978 335 -154.1884228464 0.932E-04 0.2035103732 0.0064540472 10299.7520 342 -154.1884157154 0.920E-04 0.2034802249 0.0064525964 10329.3177 346 -154.1884156453 0.913E-04 0.2034757339 0.0064526665 10373.0960 349 -154.1884213783 0.907E-04 0.2035082569 0.0064537007 10429.2680 361 -154.1884705580 0.902E-04 0.2037826183 0.0064625020 10454.4844 367 -154.1884772416 0.889E-04 0.2038135557 0.0064637994 10467.3028 369 -154.1884813810 0.885E-04 0.2038375232 0.0064645552 10483.1101 371 -154.1884928546 0.898E-04 0.2038938767 0.0064667999 10553.2941 380 -154.1884849151 0.883E-04 0.2038359452 0.0064657136 10578.8047 392 -154.1884865303 0.869E-04 0.2038394555 0.0064661656 10583.6746 395 -154.1885161512 0.880E-04 0.2040068225 0.0064715277 10596.0186 398 -154.1885095052 0.873E-04 0.2039684931 0.0064704387 10618.3632 400 -154.1885115007 0.874E-04 0.2039795761 0.0064708253 10622.6742 401 -154.1885084692 0.872E-04 0.2039668096 0.0064701690 10624.0950 403 -154.1884929999 0.875E-04 0.2038707108 0.0064675635 10639.1933 404 -154.1884928347 0.873E-04 0.2038729357 0.0064674488 10648.3337 405 -154.1884893909 0.871E-04 0.2038478986 0.0064669567 10680.7088 414 -154.1884848419 0.864E-04 0.2038193823 0.0064661830 10699.9111 415 -154.1884788302 0.864E-04 0.2037816084 0.0064651898 10709.9430 417 -154.1884777682 0.860E-04 0.2037698042 0.0064651172 10718.7910 420 -154.1884739968 0.856E-04 0.2037448129 0.0064644973 10789.4977 439 -154.1884525331 0.834E-04 0.2036134301 0.0064608335 10801.4204 440 -154.1884486303 0.833E-04 0.2035864438 0.0064602625 10818.1523 442 -154.1884376173 0.834E-04 0.2035180372 0.0064584166 10858.7905 452 -154.1884309535 0.832E-04 0.2034696119 0.0064575024 10869.8048 455 -154.1884323991 0.826E-04 0.2034784731 0.0064577131 10882.8652 467 -154.1883989942 0.817E-04 0.2032697994 0.0064521329 10919.3178 477 -154.1883922686 0.808E-04 0.2032240967 0.0064511605 10923.8500 480 -154.1883897597 0.805E-04 0.2032146343 0.0064506025 10933.2391 481 -154.1883911221 0.804E-04 0.2032244841 0.0064508050 10943.2008 487 -154.1883918614 0.795E-04 0.2032313733 0.0064509285 10957.5106 488 -154.1883908347 0.794E-04 0.2032269366 0.0064507113 10972.6834 489 -154.1883927607 0.792E-04 0.2032357879 0.0064511116 11003.9785 492 -154.1883893334 0.788E-04 0.2032172170 0.0064504668 11014.9945 495 -154.1883888574 0.784E-04 0.2032184882 0.0064503260 11018.9371 496 -154.1883863973 0.783E-04 0.2032074983 0.0064497985 11021.6668 510 -154.1883775860 0.774E-04 0.2031424415 0.0064485940 11022.9780 511 -154.1883783700 0.772E-04 0.2031474957 0.0064487029 11074.6436 525 -154.1883899757 0.766E-04 0.2032057414 0.0064510025 11095.0556 531 -154.1884059183 0.765E-04 0.2033003068 0.0064537726 11110.9768 539 -154.1884074214 0.760E-04 0.2033126714 0.0064539686 11127.3814 544 -154.1884131578 0.759E-04 0.2033406133 0.0064551011 11130.8650 545 -154.1884104710 0.758E-04 0.2033226196 0.0064546671 11146.4186 548 -154.1884015339 0.758E-04 0.2032683498 0.0064531380 11194.5475 564 -154.1884049335 0.744E-04 0.2032899080 0.0064537941 11199.4031 586 -154.1884080044 0.729E-04 0.2033119612 0.0064541941 11220.3550 588 -154.1884061011 0.730E-04 0.2032982381 0.0064539141 11224.7230 592 -154.1884077117 0.726E-04 0.2033013952 0.0064543452 11240.7752 607 -154.1884250295 0.711E-04 0.2033981829 0.0064575184 11242.1662 608 -154.1884253365 0.710E-04 0.2033984648 0.0064576013 11260.8293 611 -154.1884261066 0.707E-04 0.2034010923 0.0064577742 11282.8828 612 -154.1884227488 0.707E-04 0.2033808061 0.0064571999 11299.7981 622 -154.1884348440 0.702E-04 0.2034394470 0.0064596361 11310.8308 623 -154.1884349508 0.701E-04 0.2034387110 0.0064597020 11453.2332 632 -154.1884363745 0.699E-04 0.2034499967 0.0064598126 11467.9309 ========== ================= =========== =============== =============== ================= n_d = 57452855 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 43.154232 GB ] [ VIRT MEM : 53.151169 GB ] <<<<< .. .. >>>>> [ WALL TIME: 256236.275752 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 54217152 .. >>>>> [ RES MEM : 43.154232 GB ] [ VIRT MEM : 53.151169 GB ] <<<<< .. .. >>>>> [ WALL TIME: 256236.390862 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 54217152 * Number of comb teeth 100 * pt2_n_tasks_max 412 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.9348184773655556 Summary at N_det = 57452855 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.15313444 # PT2 -0.03529724 0.00006640 # rPT2 -0.03507069 0.00006597 # # E+PT2 -154.18843168 0.00006640 # E+rPT2 -154.18820514 0.00006597 # ============ ============================= N_det = 57452855 N_states = 1 N_sop = 1163780 * State 1 < S^2 > = 2.00000000669047 E = -154.153134442783 Variance = 0.203402050098913 PT norm = 8.037152043030169E-002 PT2 = -3.529723507902401E-002 rPT2 = -3.507069308591868E-002 E+PT2 = -154.188431677862 +/- 6.639735411990593E-005 E+rPT2 = -154.188205135869 +/- 6.597120774029383E-005 ----- Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.167824551555 Vee = 149.324987242691 Vecp = 0.000000000000000E+000 T = 154.239883259035 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0410 -154.19411250 -0.0459 -154.19321041 -0.0494 -154.19267421 -0.0521 -154.19239169 -0.0552 -154.19251374 -0.0603 -154.19246171 -0.0659 -154.19225845 =========== =================== * Number of unique beta determinants 2759543 * Number of unique alpha determinants 7125093 .. >>>>> [ RES MEM : 55.559464 GB ] [ VIRT MEM : 75.884453 GB ] <<<<< .. .. >>>>> [ WALL TIME: 324428.125147 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 114905746 * Number of threads for diagonalization 72 * Memory(Gb) 113.5090367123485 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== ===========