Date: 25/01/2021 21:06:50 =============== 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://172.28.0.98:41279 * mo_num 80 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000974 s ] [ CPU TIME: 0.130260 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.002947 s ] [ CPU TIME: 0.231957 s ] <<<<< .. * N_int 2 MO map initialized: 5250420 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.013198 s ] [ CPU TIME: 0.822546 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.024356 s ] [ CPU TIME: 1.479746 s ] <<<<< .. AO map initialized : 6374235 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019642 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.047348 s ] [ CPU TIME: 2.830358 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019684 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.050252 s ] [ CPU TIME: 3.006875 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019699 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.053669 s ] [ CPU TIME: 3.205991 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019722 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056567 s ] [ CPU TIME: 3.378829 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.059867 s ] [ CPU TIME: 3.594080 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.060989 s ] [ CPU TIME: 3.667566 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.021362 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.122254 s ] [ CPU TIME: 6.471359 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.125062 s ] [ CPU TIME: 6.651336 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.021542 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.127923 s ] [ CPU TIME: 6.834134 s ] <<<<< .. .. >>>>> [ RES MEM : 0.021545 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.130218 s ] [ CPU TIME: 6.981900 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 : 95.3308550000000 s wall time : 1.64203310012817 s ( x 58.0565976365267 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.071251 GB ] [ VIRT MEM : 5.166672 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.729441 s ] [ CPU TIME: 100.458597 s ] <<<<< .. Buffers : 17.57608 MB / core 42.85714 % in 3.49908494949341 s 99.6522827148438 MB Molecular integrals provided: Size of MO map 99.6042175292969 MB Number of MO integrals: 5204735 cpu time : 290.608734000000 s wall time : 4.40339589118958 s ( x 65.9965038758966 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.650547 GB ] [ VIRT MEM : 5.818001 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.108375 s ] [ CPU TIME: 389.751451 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.650547 GB ] [ VIRT MEM : 5.818001 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.109780 s ] [ CPU TIME: 389.851345 s ] <<<<< .. * Number of determinants 1321 * Dimension of the psi arrays 100000 Read psi_coef 1321 2 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.652092 GB ] [ VIRT MEM : 5.818001 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.135597 s ] [ CPU TIME: 391.538823 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.652092 GB ] [ VIRT MEM : 5.818001 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.136212 s ] [ CPU TIME: 391.582993 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.655113 GB ] [ VIRT MEM : 5.820988 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.164038 s ] [ CPU TIME: 393.268442 s ] <<<<< .. .. >>>>> [ RES MEM : 0.655186 GB ] [ VIRT MEM : 5.820988 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.194532 s ] [ CPU TIME: 395.389917 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 0.655186 GB ] [ VIRT MEM : 5.820988 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.195154 s ] [ CPU TIME: 395.434214 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 0.655437 GB ] [ VIRT MEM : 5.823975 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.196707 s ] [ CPU TIME: 395.536567 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 0.681911 GB ] [ VIRT MEM : 5.859177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.200729 s ] [ CPU TIME: 395.806418 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 0.681911 GB ] [ VIRT MEM : 5.859177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.201352 s ] [ CPU TIME: 395.851163 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.681911 GB ] [ VIRT MEM : 5.859177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.202782 s ] [ CPU TIME: 395.952877 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.681911 GB ] [ VIRT MEM : 5.859177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.203379 s ] [ CPU TIME: 395.995514 s ] <<<<< .. * Number of unique alpha determinants 661 * Number of unique beta determinants 661 .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.682407 GB ] [ VIRT MEM : 5.866661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.205897 s ] [ CPU TIME: 396.174790 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.682407 GB ] [ VIRT MEM : 5.866661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.207288 s ] [ CPU TIME: 396.273951 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.684013 GB ] [ VIRT MEM : 5.932880 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.227442 s ] [ CPU TIME: 397.085162 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.684013 GB ] [ VIRT MEM : 5.932880 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.228112 s ] [ CPU TIME: 397.132937 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.684456 GB ] [ VIRT MEM : 5.932880 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.230778 s ] [ CPU TIME: 397.321713 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.684456 GB ] [ VIRT MEM : 5.932880 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.232380 s ] [ CPU TIME: 397.434748 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 1.053730 GB ] [ VIRT MEM : 7.815533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.791420 s ] [ CPU TIME: 434.612966 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 1.053730 GB ] [ VIRT MEM : 7.815533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.792043 s ] [ CPU TIME: 434.657573 s ] <<<<< .. .. >>>>> [ RES MEM : 1.053940 GB ] [ VIRT MEM : 7.815533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.792646 s ] [ CPU TIME: 434.700582 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.053940 GB ] [ VIRT MEM : 7.815533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.793645 s ] [ CPU TIME: 434.770316 s ] <<<<< .. .. >>>>> [ RES MEM : 1.053940 GB ] [ VIRT MEM : 7.815533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.793925 s ] [ CPU TIME: 434.790054 s ] <<<<< .. * Nuclear repulsion energy 99.44981960704467 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.053940 GB ] [ VIRT MEM : 7.815533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.794571 s ] [ CPU TIME: 434.835755 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 1.059757 GB ] [ VIRT MEM : 7.823929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.803174 s ] [ CPU TIME: 435.443021 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 1.059757 GB ] [ VIRT MEM : 7.823929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.803759 s ] [ CPU TIME: 435.484765 s ] <<<<< .. * Target maximum memory (GB) 170 * Number of occupation patterns 661 .. >>>>> [ RES MEM : 1.060673 GB ] [ VIRT MEM : 7.823929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.804774 s ] [ CPU TIME: 435.555334 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.060673 GB ] [ VIRT MEM : 7.823929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.805910 s ] [ CPU TIME: 435.634889 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 1.060917 GB ] [ VIRT MEM : 7.823929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.807043 s ] [ CPU TIME: 435.714502 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 1.060917 GB ] [ VIRT MEM : 7.823933 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.807782 s ] [ CPU TIME: 435.766982 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.060917 GB ] [ VIRT MEM : 7.823933 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.808694 s ] [ CPU TIME: 435.831122 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.060917 GB ] [ VIRT MEM : 7.823933 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.809285 s ] [ CPU TIME: 435.872597 s ] <<<<< .. .. >>>>> [ RES MEM : 1.060917 GB ] [ VIRT MEM : 7.823933 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.809566 s ] [ CPU TIME: 435.892917 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 1321 * Number of threads for diagonalization 72 * Memory(Gb) 0.3829188644886017E-02 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.6002005203 0.000000 0.455E-11 -153.5809856871 0.000000 0.913E-10 2 -153.6002005203 0.000000 0.137E-10 -153.5809856871 0.000000 0.825E-09 3 -153.6002005203 0.000000 0.110E-10 -153.5809856871 0.000000 0.618E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 1.064148 GB ] [ VIRT MEM : 7.826477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.866486 s ] [ CPU TIME: 439.920226 s ] <<<<< .. .. >>>>> [ RES MEM : 1.064396 GB ] [ VIRT MEM : 7.826477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.867529 s ] [ CPU TIME: 439.993127 s ] <<<<< .. * Energy of state 1 -153.6002005203327 * S^2 of state 1 0.3187191958668962E-11 * Energy of state 2 -153.5809856871442 * S^2 of state 2 0.1565126578390978E-10 * Saved determinants 1321 -------------------------------------------------------------------------------- .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.064541 GB ] [ VIRT MEM : 7.826706 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.960160 s ] [ CPU TIME: 445.591026 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 1.000000 # Total weight 1.000000 2.029747 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.064541 GB ] [ VIRT MEM : 7.826706 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.961060 s ] [ CPU TIME: 445.654806 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 1.064541 GB ] [ VIRT MEM : 7.826717 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.963358 s ] [ CPU TIME: 445.817611 s ] <<<<< .. .. >>>>> [ RES MEM : 1.064541 GB ] [ VIRT MEM : 7.826717 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.963739 s ] [ CPU TIME: 445.845194 s ] <<<<< .. * Number of generators 421 .. >>>>> [ RES MEM : 1.064541 GB ] [ VIRT MEM : 7.826717 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.964042 s ] [ CPU TIME: 445.866160 s ] <<<<< .. * Number of selectors 421 * Number of comb teeth 1 * Number of core MOs 4 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.6002005203327 * PT2 Energy denominator -153.5809856871442 .. >>>>> [ RES MEM : 1.069569 GB ] [ VIRT MEM : 7.835690 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.971983 s ] [ CPU TIME: 446.427820 s ] <<<<< .. * Number of generators 406 .. >>>>> [ RES MEM : 1.069569 GB ] [ VIRT MEM : 7.835690 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.972282 s ] [ CPU TIME: 446.449932 s ] <<<<< .. * Number of selectors 406 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 406 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2137613900005817E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= * 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 : 1.073952 GB ] [ VIRT MEM : 7.841606 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.011528 s ] [ CPU TIME: 448.597352 s ] <<<<< .. 3 -154.2346376505 0.151 1.4439509293 0.9048053028 3.3999 405 -154.3593033161 0.00 1.5881984414 1.2618278727 3.4577 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.088619 GB ] [ VIRT MEM : 7.857265 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.454758 s ] [ CPU TIME: 543.715253 s ] <<<<< .. * Number of generators 413 .. >>>>> [ RES MEM : 1.088619 GB ] [ VIRT MEM : 7.857265 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.455070 s ] [ CPU TIME: 543.737280 s ] <<<<< .. * Number of selectors 413 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 413 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2137648504227400E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 4 -154.1457370200 0.153 1.3746801068 0.2927437590 2.7907 412 -154.2590073610 0.00 1.5717647351 0.3549957337 2.8471 ========== ================= =========== =============== =============== ================= n_d = 1868 Using pt2-matching weight in selection # PT2 weight 1.000000 1.000000 # Total weight 1.000000 2.029747 .. >>>>> [ RES MEM : 1.090496 GB ] [ VIRT MEM : 7.858753 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.323331 s ] [ CPU TIME: 633.059318 s ] <<<<< .. * Number of generators 421 .. >>>>> [ RES MEM : 1.090496 GB ] [ VIRT MEM : 7.858753 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.323615 s ] [ CPU TIME: 633.079128 s ] <<<<< .. * Number of selectors 421 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 0.5000000 1.500000 # Total weight 0.5000000 3.044621 * Correlation ratio 0.2410657633740582E-02 Summary at N_det = 1321 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.60020052 -153.58098569 # Excit. (au) 0.00000000 0.01921483 # Excit. (eV) 0.00000000 0.52286245 # PT2 -0.75910280 0.00000000 -0.67802167 0.00000000 # rPT2 -0.33561475 0.00000000 -0.50038657 0.00000000 # # E+PT2 -154.35930332 0.00000000 -154.25900736 0.00000000 # E+rPT2 -153.93581527 0.00000000 -154.08137226 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.10029596 0.00000000 # Excit. (eV) 0.00000000 0.00000000 2.72919302 0.00000000 # ============ ============================= ============================= N_det = 1321 N_states = 2 N_sop = 661 * State 1 < S^2 > = 3.187191958668962E-012 E = -153.600200520333 Variance = 1.58819844137927 PT norm = 1.12331112017885 PT2 = -0.759102795722414 rPT2 = -0.335614749857333 E+PT2 = -154.359303316055 +/- 0.000000000000000E+000 E+rPT2 = -153.935815270190 +/- 0.000000000000000E+000 * State 2 < S^2 > = 1.565126578390978E-011 E = -153.580985687144 Variance = 1.57176473507152 PT norm = 0.595815184148697 PT2 = -0.678021673823293 rPT2 = -0.500386574643158 E+PT2 = -154.259007360967 +/- 0.000000000000000E+000 E+rPT2 = -154.081372261787 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 1.921483318855621E-002 0.522862447290372 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.100295955087677 2.72919301540960 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = -0.145556991597260 -3.96080903226859 .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.090496 GB ] [ VIRT MEM : 7.858753 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.326788 s ] [ CPU TIME: 633.290298 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 = -555.995509470463 Vee = 149.510204448245 Vecp = 0.000000000000000E+000 T = 153.435284894841 State 2 --------- Vnn = 99.4498196070447 Ven = -556.440895427178 Vee = 149.772190043652 Vecp = 0.000000000000000E+000 T = 153.637900089336 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.097321 GB ] [ VIRT MEM : 7.905628 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.353881 s ] [ CPU TIME: 635.133274 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.097321 GB ] [ VIRT MEM : 7.905628 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.356878 s ] [ CPU TIME: 635.329928 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.097321 GB ] [ VIRT MEM : 7.905628 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.359543 s ] [ CPU TIME: 635.508708 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.097321 GB ] [ VIRT MEM : 7.905628 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.376128 s ] [ CPU TIME: 636.625670 s ] <<<<< .. * Number of unique alpha determinants 1060 * Number of unique beta determinants 1060 .. >>>>> [ RES MEM : 1.098030 GB ] [ VIRT MEM : 7.905628 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.407683 s ] [ CPU TIME: 638.827414 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 3200 * Number of threads for diagonalization 72 * Memory(Gb) 0.7499832659959793E-02 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.6003464673 0.000128 0.180E+02 -153.5810719576 0.000075 0.180E+00 2 -153.7511062032 0.000040 0.632E-02 -153.6949108626 0.000412 0.222E+00 3 -153.7939087751 0.000845 0.109E-01 -153.7558472436 0.000006 0.366E-03 4 -153.8044174640 0.000103 0.551E-03 -153.7562074522 0.000003 0.356E-04 5 -153.8051562917 0.000017 0.627E-04 -153.7562531176 0.000002 0.504E-05 6 -153.8052573440 0.000005 0.111E-04 -153.7562611933 0.000002 0.104E-05 7 -153.8052707498 0.000001 0.124E-05 -153.7562625014 0.000000 0.323E-06 8 -153.8052721399 0.000000 0.113E-06 -153.7562628297 0.000000 0.511E-07 9 -153.8052722978 0.000000 0.144E-07 -153.7562629091 0.000000 0.656E-08 10 -153.8052723190 0.000000 0.160E-08 -153.7562629187 0.000000 0.727E-09 11 -153.8052723214 0.000000 0.249E-09 -153.7562629197 0.000000 0.104E-09 12 -153.8052723217 0.000000 0.381E-10 -153.7562629199 0.000000 0.153E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 1.107609 GB ] [ VIRT MEM : 8.049412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.987140 s ] [ CPU TIME: 679.724983 s ] <<<<< .. .. >>>>> [ RES MEM : 1.107609 GB ] [ VIRT MEM : 8.049412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.987490 s ] [ CPU TIME: 679.750862 s ] <<<<< .. * Energy of state 1 -153.8052723217416 * S^2 of state 1 0.1160112843546748E-11 * Energy of state 2 -153.7562629198887 * S^2 of state 2 0.4047729361604476E-11 * Saved determinants 3200 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.5000000 1.500000 # Total weight 0.5000000 2.812987 .. >>>>> [ RES MEM : 1.107609 GB ] [ VIRT MEM : 8.049412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.130133 s ] [ CPU TIME: 687.516742 s ] <<<<< .. * Number of generators 2272 .. >>>>> [ RES MEM : 1.107609 GB ] [ VIRT MEM : 8.049412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.130419 s ] [ CPU TIME: 687.538114 s ] <<<<< .. * Number of selectors 2272 * Number of comb teeth 65 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8052723217416 * PT2 Energy denominator -153.7562629198887 .. >>>>> [ RES MEM : 1.108109 GB ] [ VIRT MEM : 8.049412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.141396 s ] [ CPU TIME: 688.323482 s ] <<<<< .. * Number of generators 2213 .. >>>>> [ RES MEM : 1.108109 GB ] [ VIRT MEM : 8.049412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.141676 s ] [ CPU TIME: 688.344104 s ] <<<<< .. * Number of selectors 2213 * Number of comb teeth 33 * pt2_n_tasks_max 1 * Number of tasks 2213 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4202182780951261E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1964713330 0.328E-03 1.2023626540 0.1398606562 5.7659 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.163868 GB ] [ VIRT MEM : 8.069546 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.139610 s ] [ CPU TIME: 1094.669753 s ] <<<<< .. * Number of generators 2269 .. >>>>> [ RES MEM : 1.163868 GB ] [ VIRT MEM : 8.069546 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.139897 s ] [ CPU TIME: 1094.688983 s ] <<<<< .. * Number of selectors 2269 * Number of comb teeth 45 * pt2_n_tasks_max 1 * Number of tasks 2269 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4202495377510786E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1372549855 0.235E-03 1.1730326115 0.1353890674 4.4923 ========== ================= =========== =============== =============== ================= n_d = 4525 Using pt2-matching weight in selection # PT2 weight 0.5000000 1.500000 # Total weight 0.5000000 2.812987 .. >>>>> [ RES MEM : 1.163868 GB ] [ VIRT MEM : 8.069550 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.841165 s ] [ CPU TIME: 1416.960454 s ] <<<<< .. * Number of generators 2272 .. >>>>> [ RES MEM : 1.163868 GB ] [ VIRT MEM : 8.069550 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.841459 s ] [ CPU TIME: 1416.982473 s ] <<<<< .. * Number of selectors 2272 * Number of comb teeth 65 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 0.5224886 1.435438 # Total weight 0.5224886 2.691912 * Correlation ratio 0.3749425765160437 Summary at N_det = 3200 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.80527232 -153.75626292 # Excit. (au) 0.00000000 0.04900940 # Excit. (eV) 0.00000000 1.33361427 # PT2 -0.39123384 0.00000429 -0.38124443 0.00000412 # rPT2 -0.34322210 0.00000377 -0.33575420 0.00000363 # # E+PT2 -154.19650616 0.00000429 -154.13750735 0.00000412 # E+rPT2 -154.14849442 0.00000377 -154.09201712 0.00000363 # Excit. (au) 0.00000000 0.00000607 0.05899881 0.00000595 # Excit. (eV) 0.00000000 0.00016516 1.60543994 0.00016195 # ============ ============================= ============================= N_det = 3200 N_states = 2 N_sop = 973 * State 1 < S^2 > = 1.160112843546748E-012 E = -153.805272321742 Variance = 1.20215400362440 PT norm = 0.374012491649676 PT2 = -0.391233839891646 rPT2 = -0.343222098592520 E+PT2 = -154.196506161633 +/- 4.291687625918055E-006 E+rPT2 = -154.148494420334 +/- 3.765016936876163E-006 * State 2 < S^2 > = 4.047729361604476E-012 E = -153.756262919889 Variance = 1.17352092124563 PT norm = 0.368085221628512 PT2 = -0.381244434727031 rPT2 = -0.335754196439622 E+PT2 = -154.137507354616 +/- 4.123367322502679E-006 E+rPT2 = -154.092017116328 +/- 3.631365485986790E-006 ----- Variational Energy difference (au | eV) Delta E = 4.900940185288505E-002 1.33361427297211 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.899880701750054E-002 1.60543993911719 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.647730400579576E-002 1.53682632053344 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.043855658222 Vee = 149.824716983912 Vecp = 0.000000000000000E+000 T = 153.964046745524 State 2 --------- Vnn = 99.4498196070447 Ven = -556.567736995713 Vee = 149.555690230461 Vecp = 0.000000000000000E+000 T = 153.805964238318 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3356 -144.55301158 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.5004 -154.11372642 -9.56071484 -260.16040370 =========== =================== =================== =================== * Number of unique alpha determinants 2120 * Number of unique beta determinants 2120 .. >>>>> [ RES MEM : 1.164501 GB ] [ VIRT MEM : 8.069550 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.930617 s ] [ CPU TIME: 1423.295448 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 7737 * Number of threads for diagonalization 72 * Memory(Gb) 0.1664822176098824E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.8052724529 0.000000 0.854E-02 -153.7562665105 0.000003 0.472E-01 2 -153.8566423477 0.000011 0.591E-02 -153.8221444079 0.000001 0.332E-03 3 -153.8592977562 0.000003 0.442E-03 -153.8224359183 0.000000 0.304E-04 4 -153.8596673336 0.000000 0.161E-04 -153.8224560260 0.000000 0.359E-05 5 -153.8596887613 0.000000 0.147E-05 -153.8224580863 0.000000 0.369E-06 6 -153.8596909433 0.000000 0.221E-06 -153.8224584861 0.000000 0.503E-07 7 -153.8596913122 0.000000 0.351E-07 -153.8224585573 0.000000 0.874E-08 8 -153.8596913769 0.000000 0.399E-08 -153.8224585657 0.000000 0.147E-08 9 -153.8596913855 0.000000 0.599E-09 -153.8224585667 0.000000 0.134E-09 10 -153.8596913864 0.000000 0.782E-10 -153.8224585669 0.000000 0.171E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 1.175671 GB ] [ VIRT MEM : 8.073017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.205219 s ] [ CPU TIME: 1442.740625 s ] <<<<< .. .. >>>>> [ RES MEM : 1.174400 GB ] [ VIRT MEM : 8.069111 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.205724 s ] [ CPU TIME: 1442.778034 s ] <<<<< .. * Energy of state 1 -153.8596913864328 * S^2 of state 1 0.7038731760232402E-11 * Energy of state 2 -153.8224585668951 * S^2 of state 2 0.8382710913004364E-11 * Saved determinants 7737 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.5224886 1.435438 # Total weight 0.9982477 1.435438 .. >>>>> [ RES MEM : 1.174400 GB ] [ VIRT MEM : 8.069111 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.532136 s ] [ CPU TIME: 1459.655524 s ] <<<<< .. * Number of generators 6778 .. >>>>> [ RES MEM : 1.174400 GB ] [ VIRT MEM : 8.069111 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.532435 s ] [ CPU TIME: 1459.677704 s ] <<<<< .. * Number of selectors 6778 * Number of comb teeth 100 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8596913864328 * PT2 Energy denominator -153.8224585668951 .. >>>>> [ RES MEM : 1.172970 GB ] [ VIRT MEM : 8.066952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.541807 s ] [ CPU TIME: 1460.340237 s ] <<<<< .. * Number of generators 6761 .. >>>>> [ RES MEM : 1.172970 GB ] [ VIRT MEM : 8.066952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.542125 s ] [ CPU TIME: 1460.363084 s ] <<<<< .. * Number of selectors 6761 * Number of comb teeth 83 * pt2_n_tasks_max 1 * Number of tasks 6761 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.9188093420118093E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1212196247 0.282E-03 0.9231666882 0.0803146673 4.9519 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.322353 GB ] [ VIRT MEM : 8.201500 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.798077 s ] [ CPU TIME: 1825.669234 s ] <<<<< .. * Number of generators 6640 .. >>>>> [ RES MEM : 1.322353 GB ] [ VIRT MEM : 8.201500 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.798384 s ] [ CPU TIME: 1825.692592 s ] <<<<< .. * Number of selectors 6640 * Number of comb teeth 41 * pt2_n_tasks_max 1 * Number of tasks 6640 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.9187370091676712E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1878001216 0.295E-03 1.1490257644 0.1271591622 6.4436 ========== ================= =========== =============== =============== ================= n_d = 10941 Using pt2-matching weight in selection # PT2 weight 0.5224886 1.435438 # Total weight 0.9982477 1.435438 .. >>>>> [ RES MEM : 1.347744 GB ] [ VIRT MEM : 8.227562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.535583 s ] [ CPU TIME: 2291.697018 s ] <<<<< .. * Number of generators 6778 .. >>>>> [ RES MEM : 1.347744 GB ] [ VIRT MEM : 8.227562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.535885 s ] [ CPU TIME: 2291.719904 s ] <<<<< .. * Number of selectors 6778 * Number of comb teeth 100 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 0.2929199 2.153157 # Total weight 0.5596421 2.153157 * Correlation ratio 0.5178301258030733 Summary at N_det = 7737 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.85969139 -153.82245857 # Excit. (au) 0.00000000 0.03723282 # Excit. (eV) 0.00000000 1.01315702 # PT2 -0.26187191 0.00014788 -0.36564414 0.00000608 # rPT2 -0.24237625 0.00013687 -0.32437096 0.00000540 # # E+PT2 -154.12156329 0.00014788 -154.18810271 0.00000608 # E+rPT2 -154.10206763 0.00013687 -154.14682953 0.00000540 # Excit. (au) 0.00000000 0.00020913 -0.06653941 0.00014800 # Excit. (eV) 0.00000000 0.00569081 -1.81063041 0.00402742 # ============ ============================= ============================= N_det = 7737 N_states = 2 N_sop = 1425 * State 1 < S^2 > = 7.038731760232402E-012 E = -153.859691386433 Variance = 0.923812590953277 PT norm = 0.283611588014368 PT2 = -0.261871907668606 rPT2 = -0.242376245231746 E+PT2 = -154.121563294101 +/- 1.478796644040966E-004 E+rPT2 = -154.102067631665 +/- 1.368704192958096E-004 * State 2 < S^2 > = 8.382710913004364E-012 E = -153.822458566895 Variance = 1.15029131491773 PT norm = 0.356708120129854 PT2 = -0.365644142152236 rPT2 = -0.324370959704866 E+PT2 = -154.188102709047 +/- 6.083857066588154E-006 E+rPT2 = -154.146829526600 +/- 5.397123399216914E-006 ----- Variational Energy difference (au | eV) Delta E = 3.723281953762125E-002 1.01315702051245 ----- Variational + perturbative Energy difference (au | eV) Delta E = -6.653941494600918E-002 -1.81063041237643 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = -4.476189493550464E-002 -1.21803367750657 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -556.700457753723 Vee = 149.487478248211 Vecp = 0.000000000000000E+000 T = 153.903468512034 State 2 --------- Vnn = 99.4498196070447 Ven = -557.055732214160 Vee = 149.797515017962 Vecp = 0.000000000000000E+000 T = 153.985939022259 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3432 -153.99048396 -0.3356 -154.21145247 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.3358 -155.70873626 -1.71825230 -46.75604495 -0.5004 -154.19909121 0.01236125 0.33636697 =========== =================== =================== =================== * Number of unique alpha determinants 3615 * Number of unique beta determinants 3615 .. >>>>> [ RES MEM : 1.349846 GB ] [ VIRT MEM : 8.230164 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.658161 s ] [ CPU TIME: 2300.456164 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 18684 * Number of threads for diagonalization 72 * Memory(Gb) 0.3558263182640076E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.8596947643 0.000002 0.139E-01 -153.8225254534 0.000047 0.797E-01 2 -154.0001702128 0.000016 0.105E-01 -153.8912768791 0.000002 0.869E-03 3 -154.0070411065 0.000006 0.806E-03 -153.8917471411 0.000001 0.134E-03 4 -154.0081810848 0.000003 0.110E-03 -153.8918347473 0.000000 0.638E-05 5 -154.0083582384 0.000001 0.130E-04 -153.8918476894 0.000000 0.142E-05 6 -154.0083780027 0.000001 0.917E-06 -153.8918502616 0.000000 0.164E-06 7 -154.0083794828 0.000000 0.750E-07 -153.8918505307 0.000000 0.144E-07 8 -154.0083796202 0.000000 0.581E-08 -153.8918505564 0.000000 0.126E-08 9 -154.0083796309 0.000000 0.413E-09 -153.8918505583 0.000000 0.117E-09 10 -154.0083796317 0.000000 0.327E-10 -153.8918505585 0.000000 0.105E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 1.386127 GB ] [ VIRT MEM : 8.468056 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.484834 s ] [ CPU TIME: 2359.696672 s ] <<<<< .. .. >>>>> [ RES MEM : 1.377090 GB ] [ VIRT MEM : 8.455078 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.486588 s ] [ CPU TIME: 2359.823385 s ] <<<<< .. * Energy of state 1 -154.0083796316769 * S^2 of state 1 0.4023317160477277E-10 * Energy of state 2 -153.8918505585328 * S^2 of state 2 0.1233694072241743E-10 * Saved determinants 18684 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.2929199 2.153157 # Total weight 0.2929199 4.111541 .. >>>>> [ RES MEM : 1.367138 GB ] [ VIRT MEM : 8.440380 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.092895 s ] [ CPU TIME: 2391.422417 s ] <<<<< .. * Number of generators 17671 .. >>>>> [ RES MEM : 1.367138 GB ] [ VIRT MEM : 8.440380 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.093239 s ] [ CPU TIME: 2391.447594 s ] <<<<< .. * Number of selectors 17671 * Number of comb teeth 100 * pt2_n_tasks_max 2 * PT2 Energy denominator -154.0083796316769 * PT2 Energy denominator -153.8918505585328 .. >>>>> [ RES MEM : 1.362446 GB ] [ VIRT MEM : 8.439793 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.110372 s ] [ CPU TIME: 2392.677355 s ] <<<<< .. * Number of generators 17297 .. >>>>> [ RES MEM : 1.362446 GB ] [ VIRT MEM : 8.439793 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.110684 s ] [ CPU TIME: 2392.700574 s ] <<<<< .. * Number of selectors 17297 * Number of comb teeth 92 * pt2_n_tasks_max 2 * Number of tasks 17585 * Number of fragmented tasks 288 * Number of threads for PT2 72 * Memory (Gb) 0.2121960192546248 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1674450365 0.334E-03 0.6545265524 0.0417017063 6.7247 19 -154.1674194249 0.156E-03 0.6547751439 0.0416840459 7.9411 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.746593 GB ] [ VIRT MEM : 8.766907 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.867086 s ] [ CPU TIME: 3008.863915 s ] <<<<< .. * Number of generators 17605 .. >>>>> [ RES MEM : 1.746593 GB ] [ VIRT MEM : 8.766907 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.867417 s ] [ CPU TIME: 3008.888528 s ] <<<<< .. * Number of selectors 17605 * Number of comb teeth 93 * pt2_n_tasks_max 2 * Number of tasks 17860 * Number of fragmented tasks 255 * Number of threads for PT2 72 * Memory (Gb) 0.2122112749144435 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1149305584 0.492E-03 0.8282071613 0.0649021471 5.1216 12 -154.1158142159 0.247E-03 0.8330471079 0.0650499215 6.1236 17 -154.1158949047 0.211E-03 0.8333789174 0.0650741925 7.4066 ========== ================= =========== =============== =============== ================= n_d = 26423 Using pt2-matching weight in selection # PT2 weight 0.2929199 2.153157 # Total weight 0.2929199 4.111541 .. >>>>> [ RES MEM : 1.743557 GB ] [ VIRT MEM : 8.763752 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55.456225 s ] [ CPU TIME: 3544.480155 s ] <<<<< .. * Number of generators 17671 .. >>>>> [ RES MEM : 1.743557 GB ] [ VIRT MEM : 8.763752 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55.456515 s ] [ CPU TIME: 3544.503094 s ] <<<<< .. * Number of selectors 17671 * Number of comb teeth 100 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 0.3105295 2.153157 # Total weight 0.3105295 4.111541 * Correlation ratio 0.7280953207053784 Summary at N_det = 18684 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.00837963 -153.89185056 # Excit. (au) 0.00000000 0.11652907 # Excit. (eV) 0.00000000 3.17091883 # PT2 -0.15910414 0.00012893 -0.22404435 0.00021073 # rPT2 -0.15273595 0.00012377 -0.21035562 0.00019786 # # E+PT2 -154.16748377 0.00012893 -154.11589490 0.00021073 # E+rPT2 -154.16111558 0.00012377 -154.10220618 0.00019786 # Excit. (au) 0.00000000 0.00018233 0.05158886 0.00024704 # Excit. (eV) 0.00000000 0.00496147 1.40380506 0.00672236 # ============ ============================= ============================= N_det = 18684 N_states = 2 N_sop = 3282 * State 1 < S^2 > = 4.023317160477277E-011 E = -154.008379631677 Variance = 0.655229612191274 PT norm = 0.204191408607837 PT2 = -0.159104137827223 rPT2 = -0.152735945263649 E+PT2 = -154.167483769504 +/- 1.289272337405113E-004 E+rPT2 = -154.161115576941 +/- 1.237668811415098E-004 * State 2 < S^2 > = 1.233694072241743E-011 E = -153.891850558533 Variance = 0.833378917355876 PT norm = 0.255096437617369 PT2 = -0.224044346151537 rPT2 = -0.210355623798177 E+PT2 = -154.115894904684 +/- 2.107310177424323E-004 E+rPT2 = -154.102206182331 +/- 1.978557167465926E-004 ----- Variational Energy difference (au | eV) Delta E = 0.116529073144108 3.17091882956830 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.158886481979377E-002 1.40380506288623 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.890939460959999E-002 1.60300690262116 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.196264847298 Vee = 149.611140728771 Vecp = 0.000000000000000E+000 T = 154.126924879805 State 2 --------- Vnn = 99.4498196070447 Ven = -556.720277513262 Vee = 149.451693041188 Vecp = 0.000000000000000E+000 T = 153.926914306497 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2424 -154.26172595 -0.3432 -154.15084474 -0.3356 -154.24821388 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.3244 -154.01987716 0.24184879 6.58104333 -0.3358 -154.08164414 0.06920060 1.88304504 -0.5004 -154.13792381 0.11029006 3.00114662 =========== =================== =================== =================== * Number of unique alpha determinants 8060 * Number of unique beta determinants 8060 .. >>>>> [ RES MEM : 1.747677 GB ] [ VIRT MEM : 8.763752 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55.709834 s ] [ CPU TIME: 3562.635516 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 45099 * Number of threads for diagonalization 72 * Memory(Gb) 0.8374551311135292E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.0083796276 0.000000 0.253E-03 -153.8912158419 0.000365 0.314E-01 2 -154.0095949512 0.000001 0.928E-04 -153.9787491608 0.000024 0.307E-02 3 -154.0096743573 0.000000 0.113E-04 -153.9808913297 0.000005 0.344E-03 4 -154.0096864228 0.000000 0.373E-06 -153.9812222996 0.000001 0.118E-04 5 -154.0096871867 0.000000 0.343E-07 -153.9812451081 0.000000 0.149E-05 6 -154.0096872638 0.000000 0.408E-08 -153.9812481921 0.000000 0.231E-06 7 -154.0096872730 0.000000 0.448E-09 -153.9812486744 0.000000 0.231E-07 8 -154.0096872740 0.000000 0.536E-10 -153.9812487213 0.000000 0.222E-08 9 -154.0096872741 0.000000 0.821E-11 -153.9812487259 0.000000 0.253E-09 10 -154.0096872741 0.000000 0.115E-11 -153.9812487264 0.000000 0.331E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 1.799366 GB ] [ VIRT MEM : 8.707661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57.737488 s ] [ CPU TIME: 3708.215319 s ] <<<<< .. .. >>>>> [ RES MEM : 1.777218 GB ] [ VIRT MEM : 8.676891 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57.740849 s ] [ CPU TIME: 3708.457326 s ] <<<<< .. * Energy of state 1 -154.0096872741194 * S^2 of state 1 0.4513705920877384E-11 * Energy of state 2 -153.9812487263937 * S^2 of state 2 0.1064393230060097E-09 * Saved determinants 45099 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.3105295 2.153157 # Total weight 0.3105295 4.164859 .. >>>>> [ RES MEM : 1.763378 GB ] [ VIRT MEM : 8.658489 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58.600429 s ] [ CPU TIME: 3746.211324 s ] <<<<< .. * Number of generators 43757 .. >>>>> [ RES MEM : 1.763378 GB ] [ VIRT MEM : 8.658489 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58.600860 s ] [ CPU TIME: 3746.243267 s ] <<<<< .. * Number of selectors 43757 * Number of comb teeth 100 * pt2_n_tasks_max 5 * PT2 Energy denominator -154.0096872741194 * PT2 Energy denominator -153.9812487263937 .. >>>>> [ RES MEM : 1.771343 GB ] [ VIRT MEM : 8.666100 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58.629431 s ] [ CPU TIME: 3748.294143 s ] <<<<< .. * Number of generators 42811 .. >>>>> [ RES MEM : 1.771343 GB ] [ VIRT MEM : 8.666100 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58.629804 s ] [ CPU TIME: 3748.321798 s ] <<<<< .. * Number of selectors 42811 * Number of comb teeth 94 * pt2_n_tasks_max 5 * Number of tasks 46077 * Number of fragmented tasks 2393 * Number of threads for PT2 72 * Memory (Gb) 0.5025412588194013 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1675773858 0.127E-02 0.6544348057 0.0411520551 5.2142 4 -154.1669887334 0.113E-02 0.6511513433 0.0410390901 6.4903 6 -154.1670454145 0.707E-03 0.6504276601 0.0410901245 7.6363 7 -154.1670259337 0.561E-03 0.6499554175 0.0411084530 8.7195 12 -154.1669218015 0.276E-03 0.6496118423 0.0410770125 9.8496 14 -154.1671525805 0.310E-03 0.6510104087 0.0411175077 11.4521 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 2.337654 GB ] [ VIRT MEM : 9.106331 GB ] <<<<< .. .. >>>>> [ WALL TIME: 70.291159 s ] [ CPU TIME: 4572.512090 s ] <<<<< .. * Number of generators 43670 .. >>>>> [ RES MEM : 2.337654 GB ] [ VIRT MEM : 9.106331 GB ] <<<<< .. .. >>>>> [ WALL TIME: 70.291536 s ] [ CPU TIME: 4572.539824 s ] <<<<< .. * Number of selectors 43670 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 49019 * Number of fragmented tasks 4290 * Number of threads for PT2 72 * Memory (Gb) 0.5025839019566775 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1131181021 0.147E-02 0.5658771468 0.0330974600 4.9874 4 -154.1138027354 0.123E-02 0.5693363588 0.0332266480 6.4289 7 -154.1137388174 0.677E-03 0.5691909419 0.0332131947 8.5147 10 -154.1136320739 0.435E-03 0.5680659961 0.0332171868 9.5377 13 -154.1136152884 0.357E-03 0.5681549071 0.0331988242 11.8982 19 -154.1133027694 0.287E-03 0.5669432959 0.0331214439 13.3729 24 -154.1132660724 0.254E-03 0.5665954913 0.0331172603 14.6057 27 -154.1132601938 0.235E-03 0.5665003017 0.0331175466 15.8498 ========== ================= =========== =============== =============== ================= n_d = 63779 Using pt2-matching weight in selection # PT2 weight 0.3105295 2.153157 # Total weight 0.3105295 4.164859 .. >>>>> [ RES MEM : 2.301575 GB ] [ VIRT MEM : 9.070930 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87.176861 s ] [ CPU TIME: 5769.227498 s ] <<<<< .. * Number of generators 43757 .. >>>>> [ RES MEM : 2.301575 GB ] [ VIRT MEM : 9.070930 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87.177272 s ] [ CPU TIME: 5769.257537 s ] <<<<< .. * Number of selectors 43757 * Number of comb teeth 100 * pt2_n_tasks_max 5 Using pt2-matching weight in selection # PT2 weight 0.4177564 1.600499 # Total weight 0.4177564 3.095851 * Correlation ratio 0.7302899642678434 Summary at N_det = 45099 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.00968727 -153.98124873 # Excit. (au) 0.00000000 0.02843855 # Excit. (eV) 0.00000000 0.77385260 # PT2 -0.15776851 0.00031297 -0.13197926 0.00023356 # rPT2 -0.15153080 0.00030060 -0.12774910 0.00022608 # # E+PT2 -154.16745579 0.00031297 -154.11322799 0.00023356 # E+rPT2 -154.16121808 0.00030060 -154.10899782 0.00022608 # Excit. (au) 0.00000000 0.00044261 0.05422780 0.00039052 # Excit. (eV) 0.00000000 0.01204394 1.47561411 0.01062646 # ============ ============================= ============================= N_det = 45099 N_states = 2 N_sop = 5498 * State 1 < S^2 > = 4.513705920877384E-012 E = -154.009687274119 Variance = 0.652908437537400 PT norm = 0.202890694361830 PT2 = -0.157768511741367 rPT2 = -0.151530801768272 E+PT2 = -154.167455785861 +/- 3.129699546218655E-004 E+rPT2 = -154.161218075888 +/- 3.005960291428436E-004 * State 2 < S^2 > = 1.064393230060097E-010 E = -153.981248726394 Variance = 0.566321691273104 PT norm = 0.181969946418932 PT2 = -0.131979261771105 rPT2 = -0.127749098043822 E+PT2 = -154.113227988165 +/- 2.335633571573388E-004 E+rPT2 = -154.108997824437 +/- 2.260772473836469E-004 ----- Variational Energy difference (au | eV) Delta E = 2.843854772572740E-002 0.773852602067536 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.422779769598904E-002 1.47561411209017 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.222025145016573E-002 1.42098597491930 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.190686947534 Vee = 149.605679614984 Vecp = 0.000000000000000E+000 T = 154.125500451387 State 2 --------- Vnn = 99.4498196070447 Ven = -556.810771429540 Vee = 149.371555666651 Vecp = 0.000000000000000E+000 T = 154.008147429450 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1527 -154.17410596 -0.2424 -154.26078363 -0.3432 -154.16743595 -0.3356 -154.25167976 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.2104 -154.11950094 0.05460502 1.48587872 -0.3244 -154.07416545 0.18661819 5.07814146 -0.3358 -154.09865263 0.06878332 1.87169008 -0.5004 -154.12363592 0.12804384 3.48425164 =========== =================== =================== =================== * Number of unique beta determinants 17398 * Number of unique alpha determinants 17398 .. >>>>> [ RES MEM : 2.281158 GB ] [ VIRT MEM : 9.043354 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87.851094 s ] [ CPU TIME: 5817.480791 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 108882 * Number of threads for diagonalization 72 * Memory(Gb) 0.1959206424653530 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.0096873473 0.000000 0.964E-02 -153.9812495193 0.000001 0.117E-01 2 -154.0428220739 0.000001 0.409E-03 -154.0195348479 0.000001 0.444E-03 3 -154.0434696978 0.000000 0.103E-03 -154.0206428110 0.000000 0.675E-04 4 -154.0435467686 0.000000 0.100E-04 -154.0207135362 0.000000 0.151E-04 5 -154.0435597648 0.000000 0.123E-05 -154.0207264626 0.000000 0.899E-06 6 -154.0435622309 0.000000 0.204E-06 -154.0207281685 0.000000 0.110E-06 7 -154.0435625655 0.000000 0.154E-07 -154.0207284161 0.000000 0.182E-07 8 -154.0435625947 0.000000 0.141E-08 -154.0207284570 0.000000 0.290E-08 9 -154.0435625973 0.000000 0.150E-09 -154.0207284636 0.000000 0.524E-09 10 -154.0435625976 0.000000 0.354E-10 -154.0207284648 0.000000 0.932E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 2.397320 GB ] [ VIRT MEM : 9.180641 GB ] <<<<< .. .. >>>>> [ WALL TIME: 94.321792 s ] [ CPU TIME: 6280.897521 s ] <<<<< .. .. >>>>> [ RES MEM : 2.343861 GB ] [ VIRT MEM : 9.107391 GB ] <<<<< .. .. >>>>> [ WALL TIME: 94.329016 s ] [ CPU TIME: 6281.409853 s ] <<<<< .. * Energy of state 1 -154.0435625975928 * S^2 of state 1 0.1185924402606814E-09 * Energy of state 2 -154.0207284647670 * S^2 of state 2 0.5270171535871183E-11 * Saved determinants 108882 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.4177564 1.600499 # Total weight 0.4177564 3.120774 .. >>>>> [ RES MEM : 2.298199 GB ] [ VIRT MEM : 9.058559 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96.107777 s ] [ CPU TIME: 6333.695152 s ] <<<<< .. * Number of generators 106735 .. >>>>> [ RES MEM : 2.298199 GB ] [ VIRT MEM : 9.058559 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96.108821 s ] [ CPU TIME: 6333.769591 s ] <<<<< .. * Number of selectors 106735 * Number of comb teeth 100 * pt2_n_tasks_max 11 * PT2 Energy denominator -154.0435625975928 * PT2 Energy denominator -154.0207284647670 .. >>>>> [ RES MEM : 2.320950 GB ] [ VIRT MEM : 9.079109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96.227056 s ] [ CPU TIME: 6342.143120 s ] <<<<< .. * Number of generators 104398 .. >>>>> [ RES MEM : 2.320950 GB ] [ VIRT MEM : 9.079109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 96.228084 s ] [ CPU TIME: 6342.216612 s ] <<<<< .. * Number of selectors 104398 * Number of comb teeth 100 * pt2_n_tasks_max 11 * Number of tasks 113834 * Number of fragmented tasks 3374 * Number of threads for PT2 72 * Memory (Gb) 1.203575057759881 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1665540738 0.652E-03 0.5358364454 0.0305957058 11.2249 4 -154.1668715010 0.540E-03 0.5377997594 0.0306463414 12.2735 6 -154.1671931407 0.467E-03 0.5394688461 0.0307145984 14.3600 7 -154.1674207632 0.497E-03 0.5403741728 0.0307681047 16.2140 9 -154.1669181230 0.495E-03 0.5378131620 0.0306634833 17.2856 12 -154.1668636500 0.314E-03 0.5371280923 0.0306686432 20.5329 19 -154.1667318135 0.300E-03 0.5365615061 0.0306463748 24.3099 24 -154.1667534082 0.301E-03 0.5369096831 0.0306418452 25.3499 28 -154.1668597748 0.250E-03 0.5375571213 0.0306586872 27.0669 30 -154.1668787224 0.238E-03 0.5372189152 0.0306784021 28.1827 32 -154.1668046277 0.232E-03 0.5369138560 0.0306593717 29.3090 37 -154.1668059275 0.201E-03 0.5367646638 0.0306648598 31.4220 39 -154.1668249806 0.196E-03 0.5369321600 0.0306660923 32.5761 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 2.780045 GB ] [ VIRT MEM : 9.291542 GB ] <<<<< .. .. >>>>> [ WALL TIME: 130.104464 s ] [ CPU TIME: 8742.344129 s ] <<<<< .. * Number of generators 106517 .. >>>>> [ RES MEM : 2.780045 GB ] [ VIRT MEM : 9.291542 GB ] <<<<< .. .. >>>>> [ WALL TIME: 130.105481 s ] [ CPU TIME: 8742.416778 s ] <<<<< .. * Number of selectors 106517 * Number of comb teeth 100 * pt2_n_tasks_max 11 * Number of tasks 122447 * Number of fragmented tasks 6381 * Number of threads for PT2 72 * Memory (Gb) 1.203679809682071 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1140744223 0.858E-03 0.4369885131 0.0213822895 10.6925 5 -154.1141539749 0.544E-03 0.4377669468 0.0213738661 12.0758 6 -154.1143000014 0.380E-03 0.4379783011 0.0214284854 13.7002 8 -154.1145717784 0.501E-03 0.4393452438 0.0214811542 16.0203 9 -154.1146677568 0.428E-03 0.4399783541 0.0214915062 17.3041 12 -154.1147062219 0.380E-03 0.4404180434 0.0215013064 19.3901 14 -154.1146433191 0.315E-03 0.4397091829 0.0214989633 20.6211 17 -154.1146919282 0.258E-03 0.4398113108 0.0215108965 21.7822 19 -154.1146689076 0.246E-03 0.4397002163 0.0215025278 23.6870 22 -154.1145510252 0.231E-03 0.4388040348 0.0214901940 26.3861 28 -154.1145891680 0.210E-03 0.4387608074 0.0215098159 28.9371 30 -154.1147145616 0.220E-03 0.4395419678 0.0215313469 30.0395 32 -154.1146616459 0.202E-03 0.4391926209 0.0215243636 31.8491 33 -154.1146555021 0.196E-03 0.4391538022 0.0215239922 33.5506 35 -154.1147394864 0.191E-03 0.4397862262 0.0215338187 34.8602 42 -154.1148296291 0.175E-03 0.4406487604 0.0215408687 36.3981 44 -154.1148703211 0.170E-03 0.4408288160 0.0215499668 37.4051 48 -154.1149124792 0.145E-03 0.4410861894 0.0215562217 38.8893 51 -154.1149568084 0.146E-03 0.4413363196 0.0215631484 41.3120 ========== ================= =========== =============== =============== ================= n_d = 153982 Using pt2-matching weight in selection # PT2 weight 0.4177564 1.600499 # Total weight 0.4177564 3.120774 .. >>>>> [ RES MEM : 2.910706 GB ] [ VIRT MEM : 9.417797 GB ] <<<<< .. .. >>>>> [ WALL TIME: 171.968463 s ] [ CPU TIME: 11708.937592 s ] <<<<< .. * Number of generators 106735 .. >>>>> [ RES MEM : 2.910706 GB ] [ VIRT MEM : 9.417797 GB ] <<<<< .. .. >>>>> [ WALL TIME: 171.969031 s ] [ CPU TIME: 11708.978292 s ] <<<<< .. * Number of selectors 106735 * Number of comb teeth 100 * pt2_n_tasks_max 11 Using pt2-matching weight in selection # PT2 weight 1.117744 0.6380749 # Total weight 1.117744 1.244166 * Correlation ratio 0.7880124881566726 Summary at N_det = 108882 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.04356260 -154.02072846 # Excit. (au) 0.00000000 0.02283413 # Excit. (eV) 0.00000000 0.62134865 # PT2 -0.12315104 0.00018753 -0.09426060 0.00014666 # rPT2 -0.11948941 0.00018195 -0.09227033 0.00014356 # # E+PT2 -154.16671364 0.00018753 -154.11498906 0.00014666 # E+rPT2 -154.16305201 0.00018195 -154.11299880 0.00014356 # Excit. (au) 0.00000000 0.00026520 0.05172458 0.00023806 # Excit. (eV) 0.00000000 0.00721660 1.40749802 0.00647806 # ============ ============================= ============================= N_det = 108882 N_states = 2 N_sop = 11330 * State 1 < S^2 > = 1.185924402606814E-010 E = -154.043562597593 Variance = 0.536308110654523 PT norm = 0.175054300632792 PT2 = -0.123151044123240 rPT2 = -0.119489409676870 E+PT2 = -154.166713641716 +/- 1.875281898732863E-004 E+rPT2 = -154.163052007270 +/- 1.819524378803237E-004 * State 2 < S^2 > = 5.270171535871183E-012 E = -154.020728464767 Variance = 0.441482509515520 PT norm = 0.146867084160781 PT2 = -9.426059850625297E-002 rPT2 = -9.227033292349253E-002 E+PT2 = -154.114989063273 +/- 1.466550466426118E-004 E+rPT2 = -154.112998797691 +/- 1.435584983870694E-004 ----- Variational Energy difference (au | eV) Delta E = 2.283413282574998E-002 0.621348645281794 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.172457844273741E-002 1.40749802010978 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.005320957911863E-002 1.36201773902791 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.159062423700 Vee = 149.533952135470 Vecp = 0.000000000000000E+000 T = 154.131728083592 State 2 --------- Vnn = 99.4498196070447 Ven = -556.840999443900 Vee = 149.327336415589 Vecp = 0.000000000000000E+000 T = 154.043114956499 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1515 -154.16989114 -0.1527 -154.16995643 -0.2424 -154.23769387 -0.3432 -154.17345811 -0.3356 -154.24154121 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1277 -154.12340421 0.04648693 1.26497436 -0.2104 -154.12094647 0.04900996 1.33362939 -0.3244 -154.09053876 0.14715511 4.00429613 -0.3358 -154.10564151 0.06781660 1.84538430 -0.5004 -154.12065351 0.12088770 3.28952322 =========== =================== =================== =================== * Number of unique beta determinants 35811 * Number of unique alpha determinants 35811 .. >>>>> [ RES MEM : 3.028057 GB ] [ VIRT MEM : 9.537197 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174.036040 s ] [ CPU TIME: 11856.629293 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 262758 * Number of threads for diagonalization 72 * Memory(Gb) 0.4543863683938980 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.0433058119 0.000109 0.911E-02 -154.0206796657 0.000027 0.434E-02 2 -154.0726522434 0.000007 0.181E-02 -154.0346371821 0.000001 0.441E-03 3 -154.0740651449 0.000001 0.255E-03 -154.0351245210 0.000000 0.102E-03 4 -154.0746130905 0.000001 0.201E-03 -154.0352157775 0.000000 0.858E-05 5 -154.0749647156 0.000000 0.692E-04 -154.0352305579 0.000000 0.941E-06 6 -154.0750461369 0.000000 0.724E-05 -154.0352326720 0.000000 0.160E-06 7 -154.0750565632 0.000000 0.757E-06 -154.0352330504 0.000000 0.348E-07 8 -154.0750578418 0.000000 0.722E-07 -154.0352331288 0.000000 0.637E-08 9 -154.0750580033 0.000000 0.995E-08 -154.0352331452 0.000000 0.143E-08 10 -154.0750580271 0.000000 0.135E-08 -154.0352331483 0.000000 0.261E-09 11 -154.0750580302 0.000000 0.159E-09 -154.0352331489 0.000000 0.487E-10 12 -154.0750580305 0.000000 0.182E-10 -154.0352331490 0.000000 0.864E-11 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 3.368862 GB ] [ VIRT MEM : 9.903904 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195.180551 s ] [ CPU TIME: 13324.128440 s ] <<<<< .. .. >>>>> [ RES MEM : 3.216331 GB ] [ VIRT MEM : 9.727139 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195.202789 s ] [ CPU TIME: 13325.725870 s ] <<<<< .. * Energy of state 1 -154.0750580305298 * S^2 of state 1 0.1951669610666476E-10 * Energy of state 2 -154.0352331490090 * S^2 of state 2 0.6520499794884967E-11 * Saved determinants 262758 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.117744 0.6380749 # Total weight 1.117744 1.197651 .. >>>>> [ RES MEM : 3.004574 GB ] [ VIRT MEM : 9.509216 GB ] <<<<< .. .. >>>>> [ WALL TIME: 199.184679 s ] [ CPU TIME: 13403.621240 s ] <<<<< .. * Number of generators 258265 .. >>>>> [ RES MEM : 3.004574 GB ] [ VIRT MEM : 9.509216 GB ] <<<<< .. .. >>>>> [ WALL TIME: 199.185575 s ] [ CPU TIME: 13403.686359 s ] <<<<< .. * Number of selectors 258265 * Number of comb teeth 100 * pt2_n_tasks_max 26 * PT2 Energy denominator -154.0750580305298 * PT2 Energy denominator -154.0352331490090 .. >>>>> [ RES MEM : 3.091263 GB ] [ VIRT MEM : 9.598087 GB ] <<<<< .. .. >>>>> [ WALL TIME: 199.378041 s ] [ CPU TIME: 13417.508609 s ] <<<<< .. * Number of generators 249309 .. >>>>> [ RES MEM : 3.091263 GB ] [ VIRT MEM : 9.598087 GB ] <<<<< .. .. >>>>> [ WALL TIME: 199.378879 s ] [ CPU TIME: 13417.569687 s ] <<<<< .. * Number of selectors 249309 * Number of comb teeth 100 * pt2_n_tasks_max 25 * Number of tasks 273665 * Number of fragmented tasks 4294 * Number of threads for PT2 72 * Memory (Gb) 2.894613625220954 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1727486696 0.141E-03 0.4513149435 0.0228207343 21.1834 4 -154.1730421703 0.438E-03 0.4533436378 0.0228689611 23.9492 6 -154.1737510285 0.619E-03 0.4560339976 0.0230550988 30.1561 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 3.314236 GB ] [ VIRT MEM : 9.799572 GB ] <<<<< .. .. >>>>> [ WALL TIME: 231.901465 s ] [ CPU TIME: 15689.516981 s ] <<<<< .. * Number of generators 257647 .. >>>>> [ RES MEM : 3.314236 GB ] [ VIRT MEM : 9.799572 GB ] <<<<< .. .. >>>>> [ WALL TIME: 231.902440 s ] [ CPU TIME: 15689.586548 s ] <<<<< .. * Number of selectors 257647 * Number of comb teeth 100 * pt2_n_tasks_max 26 * Number of tasks 292732 * Number of fragmented tasks 6687 * Number of threads for PT2 72 * Memory (Gb) 2.895064218677581 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1150928576 0.183E-03 0.3929927149 0.0172670084 22.3736 4 -154.1152067775 0.244E-03 0.3936941706 0.0172738353 23.5011 5 -154.1151079075 0.188E-03 0.3931088542 0.0172642445 28.3681 7 -154.1151984623 0.226E-03 0.3932947899 0.0173032998 30.5601 9 -154.1146938487 0.369E-03 0.3908641725 0.0171914205 34.9993 12 -154.1146170475 0.394E-03 0.3900491805 0.0171909426 37.2211 15 -154.1147777875 0.356E-03 0.3908431124 0.0172178337 39.0444 17 -154.1147891202 0.365E-03 0.3910270720 0.0172121120 42.6891 20 -154.1148130556 0.296E-03 0.3910894034 0.0172153958 47.5791 24 -154.1148462823 0.294E-03 0.3911399758 0.0172262785 50.4901 26 -154.1148360284 0.274E-03 0.3909518276 0.0172294088 51.5603 28 -154.1148601704 0.268E-03 0.3912394580 0.0172274522 55.7261 32 -154.1148820849 0.242E-03 0.3913685266 0.0172307740 58.5581 34 -154.1149316049 0.224E-03 0.3917732386 0.0172341357 63.4421 41 -154.1150380778 0.200E-03 0.3925757818 0.0172484311 65.5741 42 -154.1149914531 0.201E-03 0.3923631827 0.0172381587 66.6121 44 -154.1150318205 0.197E-03 0.3925896591 0.0172465279 68.4301 45 -154.1151201481 0.199E-03 0.3929993988 0.0172663080 70.1531 47 -154.1151550203 0.195E-03 0.3933078266 0.0172679850 72.2901 50 -154.1152024846 0.174E-03 0.3935435509 0.0172781710 73.4851 53 -154.1152138842 0.170E-03 0.3937098083 0.0172766671 74.8197 60 -154.1152448196 0.154E-03 0.3938570544 0.0172845135 76.3101 62 -154.1152748488 0.151E-03 0.3940754165 0.0172881454 80.7878 69 -154.1151984064 0.150E-03 0.3935079291 0.0172784067 82.1625 74 -154.1151787209 0.148E-03 0.3934237410 0.0172729308 83.7774 77 -154.1151911285 0.148E-03 0.3933836560 0.0172791017 85.3778 80 -154.1152050077 0.143E-03 0.3935217710 0.0172797103 87.3572 ========== ================= =========== =============== =============== ================= n_d = 371595 Using pt2-matching weight in selection # PT2 weight 1.117744 0.6380749 # Total weight 1.117744 1.197651 .. >>>>> [ RES MEM : 3.885769 GB ] [ VIRT MEM : 10.043453 GB ] <<<<< .. .. >>>>> [ WALL TIME: 321.012435 s ] [ CPU TIME: 22014.674994 s ] <<<<< .. * Number of generators 258265 .. >>>>> [ RES MEM : 3.885769 GB ] [ VIRT MEM : 10.043453 GB ] <<<<< .. .. >>>>> [ WALL TIME: 321.013327 s ] [ CPU TIME: 22014.739675 s ] <<<<< .. * Number of selectors 258265 * Number of comb teeth 100 * pt2_n_tasks_max 26 Using pt2-matching weight in selection # PT2 weight 3.163075 0.2823133 # Total weight 3.163075 0.5298954 * Correlation ratio 0.8311713803691159 Summary at N_det = 262758 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.07505803 -154.03523315 # Excit. (au) 0.00000000 0.03982488 # Excit. (eV) 0.00000000 1.08369065 # PT2 -0.09884735 0.00042103 -0.08001396 0.00014319 # rPT2 -0.09661841 0.00041154 -0.07865416 0.00014076 # # E+PT2 -154.17390538 0.00042103 -154.11524711 0.00014319 # E+rPT2 -154.17167644 0.00041154 -154.11388731 0.00014076 # Excit. (au) 0.00000000 0.00059543 0.05865828 0.00044471 # Excit. (eV) 0.00000000 0.01620240 1.59617369 0.01210131 # ============ ============================= ============================= N_det = 262758 N_states = 2 N_sop = 24379 * State 1 < S^2 > = 1.951669610666476E-011 E = -154.075058030530 Variance = 0.457163416491649 PT norm = 0.151886591382493 PT2 = -9.884735441824113E-002 rPT2 = -9.661841241281197E-002 E+PT2 = -154.173905384948 +/- 4.210304567612987E-004 E+rPT2 = -154.171676442943 +/- 4.115365003862041E-004 * State 2 < S^2 > = 6.520499794884967E-012 E = -154.035233149009 Variance = 0.393728235985403 PT norm = 0.131485033209763 PT2 = -8.001395701659154E-002 rPT2 = -7.865415921791613E-002 E+PT2 = -154.115247106026 +/- 1.431938240105889E-004 E+rPT2 = -154.113887308227 +/- 1.407603154836561E-004 ----- Variational Energy difference (au | eV) Delta E = 3.982488152081487E-002 1.08369064725599 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.865827892246446E-002 1.59617369405566 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.778913471573333E-002 1.57252306630780 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.149604305395 Vee = 149.476781807432 Vecp = 0.000000000000000E+000 T = 154.147944860389 State 2 --------- Vnn = 99.4498196070447 Ven = -556.800378275553 Vee = 149.263718636477 Vecp = 0.000000000000000E+000 T = 154.051606883023 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1195 -154.20811033 -0.1515 -154.18760432 -0.1527 -154.18620265 -0.2424 -154.22578347 -0.3432 -154.17935312 -0.3356 -154.23446777 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0923 -154.11901981 0.08909052 2.42427739 -0.1277 -154.12214055 0.06546377 1.78136073 -0.2104 -154.12094811 0.06525454 1.77566706 -0.3244 -154.09717484 0.12860863 3.49962033 -0.3358 -154.10858194 0.07077118 1.92578261 -0.5004 -154.11950489 0.11496288 3.12830053 =========== =================== =================== =================== * Number of unique beta determinants 68211 * Number of unique alpha determinants 68211 .. >>>>> [ RES MEM : 3.772770 GB ] [ VIRT MEM : 9.899380 GB ] <<<<< .. .. >>>>> [ WALL TIME: 326.873461 s ] [ CPU TIME: 22427.278546 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 633179 * Number of threads for diagonalization 72 * Memory(Gb) 1.041354566812515 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.0744656002 0.000106 0.708E-02 -154.0341241300 0.001198 0.252E-02 2 -154.0972788982 0.000007 0.327E-02 -154.0416696813 0.000083 0.206E-03 3 -154.0991463448 0.000002 0.605E-03 -154.0419360623 0.000012 0.461E-04 4 -154.1010480096 0.000010 0.815E-03 -154.0419833591 0.000002 0.959E-05 5 -154.1038590251 0.000012 0.288E-03 -154.0420147430 0.000001 0.873E-05 6 -154.1046696668 0.000014 0.645E-04 -154.0420544996 0.000003 0.709E-05 7 -154.1048085230 0.000008 0.120E-04 -154.0420723663 0.000003 0.225E-05 8 -154.1048320988 0.000003 0.156E-05 -154.0420764981 0.000001 0.391E-06 9 -154.1048355576 0.000001 0.246E-06 -154.0420771525 0.000000 0.833E-07 10 -154.1048360575 0.000000 0.388E-07 -154.0420772505 0.000000 0.161E-07 11 -154.1048361373 0.000000 0.556E-08 -154.0420772693 0.000000 0.254E-08 12 -154.1048361497 0.000000 0.938E-09 -154.0420772734 0.000000 0.383E-09 13 -154.1048361517 0.000000 0.146E-09 -154.0420772742 0.000000 0.634E-10 14 -154.1048361521 0.000000 0.218E-10 -154.0420772743 -0.000000 0.102E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 4.381889 GB ] [ VIRT MEM : 10.506916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 400.763883 s ] [ CPU TIME: 27427.405899 s ] <<<<< .. .. >>>>> [ RES MEM : 3.674461 GB ] [ VIRT MEM : 9.798897 GB ] <<<<< .. .. >>>>> [ WALL TIME: 400.855723 s ] [ CPU TIME: 27433.191799 s ] <<<<< .. * Energy of state 1 -154.1048361520611 * S^2 of state 1 0.3167684339793867E-10 * Energy of state 2 -154.0420772743259 * S^2 of state 2 -0.1253102005996676E-10 * Saved determinants 633179 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 3.163075 0.2823133 # Total weight 3.163075 0.4184456 .. >>>>> [ RES MEM : 3.551968 GB ] [ VIRT MEM : 9.674625 GB ] <<<<< .. .. >>>>> [ WALL TIME: 410.263507 s ] [ CPU TIME: 27574.495718 s ] <<<<< .. * Number of generators 623596 .. >>>>> [ RES MEM : 3.551968 GB ] [ VIRT MEM : 9.674625 GB ] <<<<< .. .. >>>>> [ WALL TIME: 410.265163 s ] [ CPU TIME: 27574.615310 s ] <<<<< .. * Number of selectors 623596 * Number of comb teeth 100 * pt2_n_tasks_max 63 * PT2 Energy denominator -154.1048361520611 * PT2 Energy denominator -154.0420772743259 .. >>>>> [ RES MEM : 3.761887 GB ] [ VIRT MEM : 9.886509 GB ] <<<<< .. .. >>>>> [ WALL TIME: 410.762315 s ] [ CPU TIME: 27610.321156 s ] <<<<< .. * Number of generators 600795 .. >>>>> [ RES MEM : 3.761887 GB ] [ VIRT MEM : 9.886509 GB ] <<<<< .. .. >>>>> [ WALL TIME: 410.763949 s ] [ CPU TIME: 27610.438475 s ] <<<<< .. * Number of selectors 600795 * Number of comb teeth 100 * pt2_n_tasks_max 61 * Number of tasks 659283 * Number of fragmented tasks 6148 * Number of threads for PT2 72 * Memory (Gb) 6.965618534572423 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1878828450 0.413E-03 0.4032639804 0.0183119333 44.7352 4 -154.1880835186 0.418E-03 0.4032561676 0.0183938801 51.2607 5 -154.1876994148 0.541E-03 0.4013229221 0.0183149480 52.4623 6 -154.1878588348 0.408E-03 0.4019304578 0.0183570472 55.6434 7 -154.1880061140 0.365E-03 0.4028561478 0.0183911790 70.9733 11 -154.1877608196 0.317E-03 0.4028316399 0.0182855743 71.9864 12 -154.1877742068 0.272E-03 0.4032308010 0.0182743362 84.8342 18 -154.1876477682 0.317E-03 0.4035708333 0.0182090224 86.7762 19 -154.1876261573 0.300E-03 0.4034521322 0.0182078289 92.7683 23 -154.1875281862 0.241E-03 0.4025923255 0.0182085814 94.2312 24 -154.1875673486 0.234E-03 0.4025963528 0.0182222414 102.4102 29 -154.1874402896 0.231E-03 0.4019715547 0.0181941636 109.8212 32 -154.1874397174 0.214E-03 0.4020493213 0.0181907232 113.3812 36 -154.1873012503 0.225E-03 0.4013054649 0.0181630249 116.5263 37 -154.1873889130 0.226E-03 0.4018064965 0.0181787062 117.7904 41 -154.1875137375 0.233E-03 0.4025390129 0.0181987696 124.5652 42 -154.1874361484 0.241E-03 0.4021623157 0.0181825248 133.3283 47 -154.1875081630 0.219E-03 0.4024697643 0.0181987728 135.8959 51 -154.1875583469 0.211E-03 0.4025513530 0.0182128380 142.2673 55 -154.1874988464 0.200E-03 0.4020246513 0.0182076738 144.1504 56 -154.1874833553 0.189E-03 0.4019214295 0.0182060460 148.2637 63 -154.1874501320 0.177E-03 0.4017621015 0.0181962756 149.2723 69 -154.1874702778 0.169E-03 0.4019975944 0.0181952401 155.2683 77 -154.1874830607 0.154E-03 0.4019608146 0.0182010242 158.2762 78 -154.1874835334 0.152E-03 0.4019472516 0.0182015479 160.4763 82 -154.1874742985 0.152E-03 0.4020473763 0.0181954133 162.4712 84 -154.1874546908 0.150E-03 0.4019337589 0.0181917190 164.5200 89 -154.1874312409 0.138E-03 0.4017957002 0.0181871062 165.6792 91 -154.1874004363 0.134E-03 0.4016774423 0.0181794157 167.3625 96 -154.1873592969 0.128E-03 0.4014639561 0.0181713729 171.9063 97 -154.1873685463 0.127E-03 0.4015144340 0.0181730321 173.4239 105 -154.1873822092 0.116E-03 0.4015580266 0.0181760388 177.5649 107 -154.1873973415 0.114E-03 0.4016221839 0.0181798207 179.4716 114 -154.1873255991 0.103E-03 0.4012377077 0.0181658070 182.0022 118 -154.1873445609 0.107E-03 0.4012986852 0.0181705690 194.7015 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 4.078167 GB ] [ VIRT MEM : 10.334007 GB ] <<<<< .. .. >>>>> [ WALL TIME: 608.270689 s ] [ CPU TIME: 41581.880309 s ] <<<<< .. * Number of generators 618324 .. >>>>> [ RES MEM : 4.078167 GB ] [ VIRT MEM : 10.334007 GB ] <<<<< .. .. >>>>> [ WALL TIME: 608.272351 s ] [ CPU TIME: 41582.000223 s ] <<<<< .. * Number of selectors 618324 * Number of comb teeth 100 * pt2_n_tasks_max 62 * Number of tasks 686229 * Number of fragmented tasks 7495 * Number of threads for PT2 72 * Memory (Gb) 6.966523481458426 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1155457846 0.886E-03 0.3714406078 0.0153916803 48.6740 4 -154.1161190604 0.787E-03 0.3747331086 0.0154916341 54.3037 5 -154.1155722816 0.776E-03 0.3707491978 0.0154213233 57.2221 6 -154.1158161574 0.678E-03 0.3706781701 0.0155201742 67.6666 8 -154.1160116808 0.807E-03 0.3716536852 0.0155631485 70.3247 9 -154.1161662809 0.721E-03 0.3728914362 0.0155869735 84.6216 15 -154.1163504695 0.574E-03 0.3746186954 0.0156002930 98.5739 21 -154.1164342907 0.473E-03 0.3751618192 0.0156143197 101.4646 27 -154.1164991724 0.391E-03 0.3760387765 0.0156049286 111.1146 30 -154.1164366586 0.353E-03 0.3753276845 0.0156057879 116.2446 32 -154.1163894005 0.333E-03 0.3749645443 0.0156008719 119.8906 35 -154.1164045723 0.319E-03 0.3748574691 0.0156110054 122.5456 37 -154.1163934504 0.301E-03 0.3748514642 0.0156064362 125.5316 39 -154.1164080838 0.286E-03 0.3748444512 0.0156107491 129.2179 41 -154.1163511708 0.277E-03 0.3744599827 0.0156032969 135.1626 42 -154.1163570580 0.270E-03 0.3745230945 0.0156036335 136.7699 43 -154.1163567194 0.264E-03 0.3744370724 0.0156063434 145.2226 48 -154.1162392514 0.232E-03 0.3736923907 0.0155887582 146.2686 54 -154.1161057350 0.221E-03 0.3729292530 0.0155649441 153.1767 58 -154.1161563315 0.204E-03 0.3733205900 0.0155701520 155.1076 61 -154.1161643990 0.199E-03 0.3733637172 0.0155715608 161.1906 63 -154.1161337654 0.194E-03 0.3731598204 0.0155668878 162.7287 67 -154.1161250206 0.177E-03 0.3729722541 0.0155694009 166.8980 73 -154.1161381513 0.164E-03 0.3731149497 0.0155695931 169.5996 82 -154.1160360896 0.147E-03 0.3727570168 0.0155440863 178.0866 83 -154.1160105870 0.148E-03 0.3725876213 0.0155403067 180.2816 86 -154.1159816679 0.146E-03 0.3723841935 0.0155357834 187.7926 100 -154.1160276725 0.136E-03 0.3727153978 0.0155421919 190.3816 103 -154.1159872586 0.134E-03 0.3725025291 0.0155342608 198.2727 115 -154.1160368704 0.124E-03 0.3727374263 0.0155455023 204.6562 120 -154.1160077492 0.122E-03 0.3725486417 0.0155411456 208.4364 ========== ================= =========== =============== =============== ================= n_d = 895450 Using pt2-matching weight in selection # PT2 weight 3.163075 0.2823133 # Total weight 3.163075 0.4184456 .. >>>>> [ RES MEM : 3.956741 GB ] [ VIRT MEM : 9.959370 GB ] <<<<< .. .. >>>>> [ WALL TIME: 820.105418 s ] [ CPU TIME: 56572.298609 s ] <<<<< .. * Number of generators 623596 .. >>>>> [ RES MEM : 3.956741 GB ] [ VIRT MEM : 9.959370 GB ] <<<<< .. .. >>>>> [ WALL TIME: 820.107116 s ] [ CPU TIME: 56572.419602 s ] <<<<< .. * Number of selectors 623596 * Number of comb teeth 100 * pt2_n_tasks_max 63 Using pt2-matching weight in selection # PT2 weight 2.786234 0.3204965 # Total weight 2.786234 0.4750408 * Correlation ratio 0.8618742796477361 Summary at N_det = 633179 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.10483615 -154.04207727 # Excit. (au) 0.00000000 0.06275888 # Excit. (eV) 0.00000000 1.70775671 # PT2 -0.08247510 0.00010009 -0.07391620 0.00012020 # rPT2 -0.08100390 0.00009830 -0.07278537 0.00011836 # # E+PT2 -154.18731125 0.00010009 -154.11599348 0.00012020 # E+rPT2 -154.18584006 0.00009830 -154.11486265 0.00011836 # Excit. (au) 0.00000000 0.00014154 0.07131777 0.00015641 # Excit. (eV) 0.00000000 0.00385162 1.94065620 0.00425616 # ============ ============================= ============================= N_det = 633179 N_states = 2 N_sop = 51046 * State 1 < S^2 > = 3.167684339793867E-011 E = -154.104836152061 Variance = 0.401172182483040 PT norm = 0.134766584555182 PT2 = -8.247509917871265E-002 rPT2 = -8.100390366293411E-002 E+PT2 = -154.187311251240 +/- 1.000868627006051E-004 E+rPT2 = -154.185840055724 +/- 9.830150754420322E-005 * State 2 < S^2 > = -1.253102005996676E-011 E = -154.042077274326 Variance = 0.372539142681933 PT norm = 0.124645575583476 PT2 = -7.391620436293952E-002 rPT2 = -7.278537299517281E-002 E+PT2 = -154.115993478689 +/- 1.201958685990360E-004 E+rPT2 = -154.114862647321 +/- 1.183570125638916E-004 ----- Variational Energy difference (au | eV) Delta E = 6.275887773512068E-002 1.70775671481372 ----- Variational + perturbative Energy difference (au | eV) Delta E = 7.131777255089380E-002 1.94065619645696 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 7.097740840288225E-002 1.93139441262294 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.182831453133 Vee = 149.451951005286 Vecp = 0.000000000000000E+000 T = 154.176224688741 State 2 --------- Vnn = 99.4498196070447 Ven = -556.776964072956 Vee = 149.228263632527 Vecp = 0.000000000000000E+000 T = 154.056803559058 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0966 -154.25931710 -0.1195 -154.23059260 -0.1515 -154.20694021 -0.1527 -154.20405792 -0.2424 -154.22533112 -0.3432 -154.18750780 -0.3356 -154.23295188 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0787 -154.12695892 0.13235818 3.60165098 -0.0923 -154.12125243 0.10934017 2.97529872 -0.1277 -154.12234935 0.08459086 2.30183549 -0.2104 -154.12121515 0.08284277 2.25426752 -0.3244 -154.10086424 0.12446688 3.38691764 -0.3358 -154.11036827 0.07713952 2.09907419 -0.5004 -154.11912129 0.11383060 3.09748951 =========== =================== =================== =================== * Number of unique beta determinants 149403 * Number of unique alpha determinants 149403 .. >>>>> [ RES MEM : 3.534191 GB ] [ VIRT MEM : 9.579166 GB ] <<<<< .. .. >>>>> [ WALL TIME: 839.623840 s ] [ CPU TIME: 57931.939636 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 1523017 * Number of threads for diagonalization 72 * Memory(Gb) 2.461314469575882 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1043813776 0.000234 0.520E-02 -154.0401545500 0.001014 0.153E-02 2 -154.1221673561 0.000011 0.125E-02 -154.0443788231 0.000054 0.103E-03 3 -154.1232000708 0.000006 0.225E-03 -154.0445568970 0.000006 0.312E-04 4 -154.1237441285 0.000013 0.192E-03 -154.0446182603 0.000002 0.460E-04 5 -154.1244833615 0.000026 0.141E-03 -154.0449930449 0.000050 0.327E-03 6 -154.1248657882 0.000009 0.245E-04 -154.0548329662 0.000553 0.153E-02 7 -154.1249237011 0.000003 0.344E-05 -154.0582563646 0.000151 0.219E-03 8 -154.1249316602 0.000001 0.477E-06 -154.0587356818 0.000061 0.336E-04 9 -154.1249328547 0.000000 0.887E-07 -154.0588136841 0.000024 0.738E-05 10 -154.1249330602 0.000000 0.185E-07 -154.0588287263 0.000007 0.171E-05 11 -154.1249331035 0.000000 0.405E-08 -154.0588323938 0.000002 0.383E-06 12 -154.1249331132 0.000000 0.878E-09 -154.0588332796 0.000000 0.859E-07 13 -154.1249331153 0.000000 0.168E-09 -154.0588334737 0.000000 0.178E-07 14 -154.1249331157 -0.000000 0.301E-10 -154.0588335131 0.000000 0.348E-08 1 -154.1249331157 0.000000 0.301E-10 -154.0588335131 0.000000 0.348E-08 2 -154.1249331157 0.000000 0.835E-11 -154.0588335200 0.000000 0.103E-08 3 -154.1249331157 0.000000 0.170E-11 -154.0588335223 0.000000 0.239E-09 4 -154.1249331157 0.000000 0.347E-12 -154.0588335228 0.000000 0.568E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 5.553318 GB ] [ VIRT MEM : 11.592041 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1163.307467 s ] [ CPU TIME: 79893.757840 s ] <<<<< .. .. >>>>> [ RES MEM : 3.851254 GB ] [ VIRT MEM : 9.888905 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1163.508010 s ] [ CPU TIME: 79902.608839 s ] <<<<< .. * Energy of state 1 -154.1249331157386 * S^2 of state 1 0.3010557456337190E-11 * Energy of state 2 -154.0588335228377 * S^2 of state 2 0.6123433822106185E-09 * Saved determinants 1523017 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 2.786234 0.3204965 # Total weight 2.786234 0.3263275 .. >>>>> [ RES MEM : 3.546799 GB ] [ VIRT MEM : 9.500069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1185.901627 s ] [ CPU TIME: 80193.850433 s ] <<<<< .. * Number of generators 1491322 .. >>>>> [ RES MEM : 3.546799 GB ] [ VIRT MEM : 9.500069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1185.905204 s ] [ CPU TIME: 80194.107935 s ] <<<<< .. * Number of selectors 1491322 * Number of comb teeth 100 * pt2_n_tasks_max 150 * PT2 Energy denominator -154.1249331157386 * PT2 Energy denominator -154.0588335228377 .. >>>>> [ RES MEM : 4.073318 GB ] [ VIRT MEM : 10.028534 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1187.084353 s ] [ CPU TIME: 80258.674792 s ] <<<<< .. * Number of generators 1471616 .. >>>>> [ RES MEM : 4.073318 GB ] [ VIRT MEM : 10.028534 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1187.087851 s ] [ CPU TIME: 80258.926534 s ] <<<<< .. * Number of selectors 1471616 * Number of comb teeth 100 * pt2_n_tasks_max 148 * Number of tasks 1605921 * Number of fragmented tasks 7227 * Number of threads for PT2 72 * Memory (Gb) 9.566277087926865 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1901785733 0.131E-02 0.3389617073 0.0133035344 120.9383 4 -154.1914930431 0.157E-02 0.3445047911 0.0136099284 140.3327 5 -154.1915038588 0.117E-02 0.3460790912 0.0135644910 159.1642 6 -154.1911134792 0.106E-02 0.3432947368 0.0135170222 165.7553 7 -154.1916519180 0.101E-02 0.3453373541 0.0136537642 179.4425 8 -154.1912933067 0.822E-03 0.3433149280 0.0135846323 182.5722 9 -154.1915493338 0.726E-03 0.3449206810 0.0136264957 202.9535 12 -154.1920294307 0.629E-03 0.3471613495 0.0137363823 209.0738 15 -154.1920551848 0.546E-03 0.3476302793 0.0137287015 217.0097 18 -154.1920206186 0.489E-03 0.3478229367 0.0137095958 227.6494 19 -154.1919564504 0.467E-03 0.3473429602 0.0136998698 229.6581 20 -154.1920170711 0.447E-03 0.3476074343 0.0137132617 238.5998 24 -154.1917972549 0.381E-03 0.3466709784 0.0136597796 245.2044 25 -154.1919512433 0.397E-03 0.3476620989 0.0136847260 250.4092 26 -154.1919254413 0.382E-03 0.3474458772 0.0136816336 252.8066 27 -154.1919912951 0.374E-03 0.3478744699 0.0136938616 262.3325 28 -154.1919083583 0.369E-03 0.3474294772 0.0136779752 267.6284 29 -154.1918144352 0.369E-03 0.3467986041 0.0136642283 295.8932 33 -154.1916062703 0.328E-03 0.3454408328 0.0136328202 298.5212 34 -154.1915625040 0.321E-03 0.3451768395 0.0136254676 299.8286 35 -154.1916147269 0.316E-03 0.3453047466 0.0136403935 304.1048 36 -154.1916900240 0.318E-03 0.3457768631 0.0136527061 319.2962 41 -154.1917019467 0.289E-03 0.3456966295 0.0136602637 329.4652 43 -154.1917382885 0.281E-03 0.3458837806 0.0136670717 337.7182 47 -154.1917578967 0.258E-03 0.3459645502 0.0136707748 361.5474 54 -154.1916408903 0.229E-03 0.3451742461 0.0136558114 364.6523 59 -154.1916962444 0.220E-03 0.3453865487 0.0136692704 365.7083 61 -154.1916665949 0.215E-03 0.3451596088 0.0136657094 384.9783 62 -154.1916351342 0.214E-03 0.3449423754 0.0136611733 399.8712 63 -154.1916454009 0.210E-03 0.3449275636 0.0136655717 401.3753 69 -154.1917189373 0.182E-03 0.3453789578 0.0136774488 419.3142 93 -154.1917615391 0.135E-03 0.3455941070 0.0136873152 448.2873 107 -154.1918948103 0.125E-03 0.3464162608 0.0137094776 449.3887 108 -154.1918923010 0.124E-03 0.3463984563 0.0137090032 455.1492 119 -154.1918960685 0.123E-03 0.3463431075 0.0137122636 462.2936 122 -154.1918482328 0.124E-03 0.3460924568 0.0137029099 465.6462 125 -154.1918287244 0.123E-03 0.3459572812 0.0137003617 480.2000 129 -154.1918275313 0.123E-03 0.3459298228 0.0137004754 492.7951 131 -154.1918509801 0.122E-03 0.3460860329 0.0137041256 505.5332 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 4.612190 GB ] [ VIRT MEM : 11.090435 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1698.474431 s ] [ CPU TIME: 116268.066898 s ] <<<<< .. * Number of generators 1470412 .. >>>>> [ RES MEM : 4.612190 GB ] [ VIRT MEM : 11.090435 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1698.477943 s ] [ CPU TIME: 116268.319326 s ] <<<<< .. * Number of selectors 1470412 * Number of comb teeth 100 * pt2_n_tasks_max 148 * Number of tasks 1609614 * Number of fragmented tasks 7462 * Number of threads for PT2 72 * Memory (Gb) 9.566217568665742 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1361569293 0.834E-03 0.3896577526 0.0163205995 128.2101 4 -154.1348805297 0.162E-02 0.3818514961 0.0161192621 144.4586 6 -154.1344008727 0.104E-02 0.3787840010 0.0160406729 178.9469 8 -154.1338496900 0.956E-03 0.3763365922 0.0159223254 180.6697 9 -154.1336855921 0.900E-03 0.3753946258 0.0158888205 191.5716 11 -154.1333646480 0.787E-03 0.3739155536 0.0158231085 196.4019 14 -154.1334592924 0.647E-03 0.3740115830 0.0158569644 206.1106 15 -154.1333497800 0.612E-03 0.3731099104 0.0158464405 214.0756 18 -154.1334491690 0.486E-03 0.3738792327 0.0158588028 225.5692 19 -154.1335724621 0.436E-03 0.3745231331 0.0158829030 248.6816 20 -154.1338210718 0.484E-03 0.3756932473 0.0159350037 252.3364 22 -154.1339293773 0.434E-03 0.3766141101 0.0159435202 257.8497 27 -154.1338337191 0.392E-03 0.3760647953 0.0159240707 271.3756 28 -154.1338275287 0.378E-03 0.3758431731 0.0159297544 289.7419 30 -154.1338168942 0.348E-03 0.3758276261 0.0159286682 299.2162 32 -154.1337323869 0.335E-03 0.3755154308 0.0159072052 305.0147 39 -154.1335453440 0.316E-03 0.3740831207 0.0158844356 314.1796 41 -154.1334778368 0.307E-03 0.3737467707 0.0158703577 341.1796 42 -154.1334322892 0.291E-03 0.3733840036 0.0158670296 346.3536 47 -154.1334922197 0.264E-03 0.3738681506 0.0158713380 362.5156 54 -154.1336404148 0.228E-03 0.3746967404 0.0159016146 363.7995 60 -154.1335988445 0.228E-03 0.3744957510 0.0158925957 407.3926 68 -154.1336657177 0.213E-03 0.3747310028 0.0159085462 410.1272 69 -154.1336143217 0.216E-03 0.3744219886 0.0158999969 421.5556 92 -154.1337308101 0.180E-03 0.3750728661 0.0159213227 437.5306 98 -154.1337415822 0.175E-03 0.3751745395 0.0159225432 439.0536 101 -154.1338216732 0.170E-03 0.3755315328 0.0159403753 450.3166 105 -154.1338375733 0.159E-03 0.3756524394 0.0159421238 464.9906 115 -154.1338376825 0.147E-03 0.3755845040 0.0159443179 490.5243 116 -154.1338201249 0.146E-03 0.3754912997 0.0159410088 495.7097 138 -154.1338634704 0.115E-03 0.3756646110 0.0159489593 498.4784 142 -154.1338909346 0.112E-03 0.3758479924 0.0159532145 506.4005 143 -154.1339316702 0.114E-03 0.3760157818 0.0159628560 514.8079 149 -154.1339533105 0.111E-03 0.3762168974 0.0159641396 527.1362 159 -154.1339343492 0.108E-03 0.3761485639 0.0159599833 533.8397 162 -154.1339367967 0.106E-03 0.3761367734 0.0159611347 537.3695 165 -154.1339557341 0.105E-03 0.3762380730 0.0159648657 543.9519 ========== ================= =========== =============== =============== ================= n_d = 2153871 Using pt2-matching weight in selection # PT2 weight 2.786234 0.3204965 # Total weight 2.786234 0.3263275 .. >>>>> [ RES MEM : 5.075638 GB ] [ VIRT MEM : 10.961182 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2249.266280 s ] [ CPU TIME: 155044.177005 s ] <<<<< .. * Number of generators 1491322 .. >>>>> [ RES MEM : 5.075638 GB ] [ VIRT MEM : 10.961182 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2249.269823 s ] [ CPU TIME: 155044.432012 s ] <<<<< .. * Number of selectors 1491322 * Number of comb teeth 100 * pt2_n_tasks_max 150 Using pt2-matching weight in selection # PT2 weight 1.479239 0.6729827 # Total weight 1.479239 0.6852267 * Correlation ratio 0.8884340077432137 Summary at N_det = 1523017 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.12493312 -154.05883352 # Excit. (au) 0.00000000 0.06609959 # Excit. (eV) 0.00000000 1.79866224 # PT2 -0.06690001 0.00011285 -0.07514378 0.00010345 # rPT2 -0.06599567 0.00011133 -0.07396273 0.00010182 # # E+PT2 -154.19183312 0.00011285 -154.13397730 0.00010345 # E+rPT2 -154.19092878 0.00011133 -154.13279625 0.00010182 # Excit. (au) 0.00000000 0.00015960 0.05785582 0.00015309 # Excit. (eV) 0.00000000 0.00434289 1.57433779 0.00416580 # ============ ============================= ============================= N_det = 1523017 N_states = 2 N_sop = 95637 * State 1 < S^2 > = 3.010557456337190E-012 E = -154.124933115739 Variance = 0.345927144478569 PT norm = 0.117060064718124 PT2 = -6.690000788865480E-002 rPT2 = -6.599566540820133E-002 E+PT2 = -154.191833123627 +/- 1.128529776984789E-004 E+rPT2 = -154.190928781147 +/- 1.113274510954289E-004 * State 2 < S^2 > = 6.123433822106185E-010 E = -154.058833522838 Variance = 0.376378613957595 PT norm = 0.126364956280799 PT2 = -7.514377606033354E-002 rPT2 = -7.396273160486225E-002 E+PT2 = -154.133977298898 +/- 1.034451073164165E-004 E+rPT2 = -154.132796254443 +/- 1.018192471740729E-004 ----- Variational Energy difference (au | eV) Delta E = 6.609959290088341E-002 1.79866224025492 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.785582472920467E-002 1.57433779471638 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.813252670421321E-002 1.58186724190977 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.209618780261 Vee = 149.429256484251 Vecp = 0.000000000000000E+000 T = 154.205609573227 State 2 --------- Vnn = 99.4498196070447 Ven = -556.964445429947 Vee = 149.313079305333 Vecp = 0.000000000000000E+000 T = 154.142712994732 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0810 -154.21330541 -0.0966 -154.23402094 -0.1195 -154.22783989 -0.1515 -154.21262463 -0.1527 -154.20995382 -0.2424 -154.22396401 -0.3432 -154.19308116 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0728 -153.00619085 1.20711456 32.84727311 -0.0787 -154.21576040 0.01826054 0.49689476 -0.0923 -154.15877170 0.06906819 1.87944193 -0.1277 -154.13757071 0.07505392 2.04232207 -0.2104 -154.12920018 0.08075364 2.19741941 -0.3244 -154.10846905 0.11549496 3.14277924 -0.3358 -154.11664909 0.07643207 2.07982332 =========== =================== =================== =================== * Number of unique beta determinants 335840 * Number of unique alpha determinants 335840 .. >>>>> [ RES MEM : 4.507771 GB ] [ VIRT MEM : 10.928226 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2320.064718 s ] [ CPU TIME: 159951.255123 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 3674013 * Number of threads for diagonalization 72 * Memory(Gb) 5.864736396819353 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1239837191 0.000522 0.297E-02 -154.0582676508 0.000095 0.313E-02 2 -154.1332761523 0.000065 0.503E-03 -154.0691105736 0.000008 0.520E-03 3 -154.1337945315 0.000020 0.624E-04 -154.0695738046 0.000003 0.839E-04 4 -154.1339006222 0.000008 0.129E-04 -154.0696925116 0.000001 0.129E-04 5 -154.1339256945 0.000002 0.227E-05 -154.0697237163 0.000001 0.264E-05 6 -154.1339317823 0.000001 0.549E-06 -154.0697308197 0.000000 0.801E-06 7 -154.1339334275 0.000000 0.173E-06 -154.0697340063 0.000000 0.660E-06 8 -154.1339339097 0.000000 0.314E-07 -154.0697370566 0.000000 0.333E-06 9 -154.1339339892 0.000000 0.532E-08 -154.0697378645 0.000000 0.576E-07 10 -154.1339340025 0.000000 0.980E-09 -154.0697379896 0.000000 0.132E-07 11 -154.1339340049 0.000000 0.164E-09 -154.0697380100 0.000000 0.258E-08 12 -154.1339340053 0.000000 0.337E-10 -154.0697380141 0.000000 0.612E-09 13 -154.1339340054 0.000000 0.852E-11 -154.0697380152 0.000000 0.127E-09 14 -154.1339340054 0.000000 0.229E-11 -154.0697380154 0.000000 0.316E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 9.547974 GB ] [ VIRT MEM : 15.947319 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3293.675626 s ] [ CPU TIME: 225653.512022 s ] <<<<< .. .. >>>>> [ RES MEM : 5.442146 GB ] [ VIRT MEM : 11.840862 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3294.104067 s ] [ CPU TIME: 225660.127151 s ] <<<<< .. * Energy of state 1 -154.1339340054285 * S^2 of state 1 0.1016839108561949E-10 * Energy of state 2 -154.0697380154339 * S^2 of state 2 0.1572005578308413E-09 * Saved determinants 3674013 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.479239 0.6729827 # Total weight 1.479239 0.6876853 .. >>>>> [ RES MEM : 4.802231 GB ] [ VIRT MEM : 11.214180 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3349.183273 s ] [ CPU TIME: 226302.757559 s ] <<<<< .. * Number of generators 3621568 .. >>>>> [ RES MEM : 4.802231 GB ] [ VIRT MEM : 11.214180 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3349.191465 s ] [ CPU TIME: 226303.346600 s ] <<<<< .. * Number of selectors 3621568 * Number of comb teeth 100 * pt2_n_tasks_max 363 * PT2 Energy denominator -154.1339340054285 * PT2 Energy denominator -154.0697380154339 .. >>>>> [ RES MEM : 6.048485 GB ] [ VIRT MEM : 12.464199 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3352.093703 s ] [ CPU TIME: 226429.642610 s ] <<<<< .. * Number of generators 3590662 .. >>>>> [ RES MEM : 6.048485 GB ] [ VIRT MEM : 12.464199 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3352.101371 s ] [ CPU TIME: 226429.650204 s ] <<<<< .. * Number of selectors 3590662 * Number of comb teeth 100 * pt2_n_tasks_max 360 * Number of tasks 3862757 * Number of fragmented tasks 7697 * Number of threads for PT2 72 * Memory (Gb) 10.13246228076517 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1937274865 0.225E-02 0.3193905030 0.0118056157 328.7824 4 -154.1933509922 0.160E-02 0.3166062811 0.0117480141 395.1574 5 -154.1924695332 0.152E-02 0.3124010876 0.0115656730 447.0794 6 -154.1924850171 0.125E-02 0.3119439056 0.0115892332 477.0404 8 -154.1923341721 0.984E-03 0.3120181706 0.0115316893 561.7465 9 -154.1924883383 0.871E-03 0.3125499291 0.0115712376 599.7985 14 -154.1935601770 0.736E-03 0.3181636427 0.0117849477 634.0035 17 -154.1937041546 0.649E-03 0.3187571733 0.0118154071 680.9367 19 -154.1935657503 0.569E-03 0.3181069771 0.0117852406 716.5315 22 -154.1933938231 0.489E-03 0.3175255915 0.0117428085 756.5716 27 -154.1933550059 0.404E-03 0.3169570178 0.0117454027 821.5445 28 -154.1933921732 0.391E-03 0.3171329240 0.0117542180 834.1737 30 -154.1935001098 0.373E-03 0.3176387999 0.0117768365 867.3945 32 -154.1934129048 0.355E-03 0.3171792004 0.0117589779 941.9225 35 -154.1934025556 0.351E-03 0.3171477980 0.0117552958 962.1555 42 -154.1933283604 0.305E-03 0.3168616896 0.0117350305 997.4563 43 -154.1933047105 0.299E-03 0.3167335605 0.0117302773 1033.6236 48 -154.1933271002 0.264E-03 0.3168698899 0.0117349441 1035.4084 52 -154.1932775746 0.251E-03 0.3167445142 0.0117225138 1072.3508 55 -154.1933649355 0.236E-03 0.3173697394 0.0117344069 1082.5814 58 -154.1933677152 0.217E-03 0.3173681218 0.0117349116 1109.3456 62 -154.1933530978 0.221E-03 0.3171808426 0.0117356292 1122.2115 63 -154.1933165840 0.220E-03 0.3169839038 0.0117287310 1196.8746 93 -154.1930597168 0.181E-03 0.3153932471 0.0116846852 1214.7354 96 -154.1930792236 0.177E-03 0.3154247864 0.0116904768 1227.7695 98 -154.1930609475 0.175E-03 0.3152927109 0.0116882868 1259.5137 109 -154.1930886513 0.165E-03 0.3153700818 0.0116959450 1264.4576 111 -154.1930795054 0.162E-03 0.3153907682 0.0116922280 1279.9009 114 -154.1930487918 0.164E-03 0.3152302967 0.0116862110 1283.8302 118 -154.1930265711 0.163E-03 0.3151198112 0.0116816135 1298.7858 120 -154.1930142180 0.164E-03 0.3150298156 0.0116802853 1325.4021 126 -154.1929348216 0.157E-03 0.3146172507 0.0116644322 1369.2039 128 -154.1929356022 0.152E-03 0.3146844353 0.0116624469 1374.1491 142 -154.1929671142 0.140E-03 0.3148240516 0.0116686867 1387.4418 146 -154.1929466936 0.137E-03 0.3147290461 0.0116645159 1397.9824 147 -154.1929450226 0.136E-03 0.3147189223 0.0116641576 1410.0578 153 -154.1929798816 0.134E-03 0.3149032771 0.0116711223 1437.5650 155 -154.1929911664 0.132E-03 0.3149494919 0.0116738121 1449.9730 159 -154.1929706928 0.131E-03 0.3148296355 0.0116703085 1452.5748 160 -154.1929798112 0.130E-03 0.3149036900 0.0116713373 1454.6733 163 -154.1929874942 0.127E-03 0.3148773302 0.0116749880 1460.5479 165 -154.1929847513 0.126E-03 0.3148501920 0.0116748708 1476.9191 168 -154.1930216686 0.125E-03 0.3150635752 0.0116814018 1477.9556 171 -154.1930353740 0.121E-03 0.3151468016 0.0116837280 1485.4655 172 -154.1930405474 0.121E-03 0.3151828264 0.0116844498 1511.3514 175 -154.1930233126 0.120E-03 0.3150919525 0.0116810906 1517.3687 182 -154.1930421363 0.117E-03 0.3151895180 0.0116849549 1525.4036 183 -154.1930283625 0.117E-03 0.3150996774 0.0116828137 1538.8373 190 -154.1929982342 0.114E-03 0.3149555239 0.0116764708 1540.7715 192 -154.1930127850 0.114E-03 0.3150317577 0.0116793809 1549.2018 195 -154.1930164790 0.111E-03 0.3150194743 0.0116807199 1561.5308 201 -154.1929907991 0.109E-03 0.3148331035 0.0116772035 1568.0913 205 -154.1929917355 0.107E-03 0.3149289843 0.0116744078 1572.4504 208 -154.1929874429 0.107E-03 0.3149183163 0.0116730446 1576.4029 209 -154.1929816676 0.106E-03 0.3149031767 0.0116715998 1586.2477 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 6.657585 GB ] [ VIRT MEM : 13.639599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4952.168204 s ] [ CPU TIME: 338479.312433 s ] <<<<< .. * Number of generators 3582508 .. >>>>> [ RES MEM : 6.657585 GB ] [ VIRT MEM : 13.639599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4952.176088 s ] [ CPU TIME: 338479.320242 s ] <<<<< .. * Number of selectors 3582508 * Number of comb teeth 100 * pt2_n_tasks_max 359 * Number of tasks 3867127 * Number of fragmented tasks 8117 * Number of threads for PT2 72 * Memory (Gb) 10.13202078327537 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1337297323 0.270E-02 0.3322110893 0.0130211969 372.1355 5 -154.1335992947 0.146E-02 0.3314346674 0.0130034793 423.9187 6 -154.1342560033 0.124E-02 0.3348353930 0.0131358229 478.1311 7 -154.1344384484 0.106E-02 0.3347161976 0.0132205616 491.6086 8 -154.1341909201 0.932E-03 0.3330803446 0.0131828603 570.6275 12 -154.1350155569 0.716E-03 0.3384432892 0.0133142673 611.6405 14 -154.1350114202 0.648E-03 0.3386404511 0.0133038435 618.7235 15 -154.1350514411 0.604E-03 0.3388501572 0.0133111688 631.6815 17 -154.1348152873 0.540E-03 0.3377752965 0.0132587727 637.4971 19 -154.1348505512 0.502E-03 0.3380501729 0.0132617746 728.2335 22 -154.1350954001 0.461E-03 0.3394508302 0.0133069306 731.7445 23 -154.1349894909 0.453E-03 0.3388736138 0.0132880100 774.8490 25 -154.1349780231 0.444E-03 0.3386798538 0.0132914182 780.7640 26 -154.1348682833 0.440E-03 0.3381835857 0.0132678782 802.9820 27 -154.1348983852 0.425E-03 0.3384079453 0.0132719484 811.8066 28 -154.1349673943 0.415E-03 0.3387684772 0.0132856312 861.0975 30 -154.1348917096 0.395E-03 0.3384538222 0.0132686928 925.2050 31 -154.1350545093 0.380E-03 0.3394131265 0.0132972069 960.1985 32 -154.1350499235 0.368E-03 0.3394250772 0.0132953799 973.0447 42 -154.1351487976 0.336E-03 0.3400236112 0.0133112357 1020.9486 43 -154.1351454325 0.328E-03 0.3399291817 0.0133134192 1030.8970 47 -154.1351584377 0.314E-03 0.3401294425 0.0133126010 1059.0345 50 -154.1350821187 0.319E-03 0.3394612163 0.0133082295 1123.7056 62 -154.1350321414 0.283E-03 0.3391250745 0.0133016978 1134.6142 65 -154.1350119980 0.265E-03 0.3389945783 0.0132991967 1162.8980 68 -154.1350300775 0.256E-03 0.3390756857 0.0133030043 1183.9385 71 -154.1350236890 0.251E-03 0.3389828255 0.0133039343 1245.2561 93 -154.1349831425 0.199E-03 0.3386193609 0.0132998228 1248.2935 97 -154.1350247978 0.198E-03 0.3387588523 0.0133103904 1255.0855 100 -154.1350112438 0.190E-03 0.3387795413 0.0133055304 1273.3337 101 -154.1349880374 0.189E-03 0.3386579700 0.0133011776 1276.7257 105 -154.1349310540 0.188E-03 0.3382673400 0.0132935065 1281.7137 107 -154.1349106578 0.185E-03 0.3381488271 0.0132897337 1314.1048 115 -154.1348356043 0.176E-03 0.3378154976 0.0132724569 1315.9555 118 -154.1348172403 0.173E-03 0.3377401045 0.0132682413 1319.8491 119 -154.1348187897 0.171E-03 0.3378343055 0.0132662125 1322.9885 122 -154.1348672815 0.170E-03 0.3380448831 0.0132774851 1337.1081 123 -154.1348487335 0.170E-03 0.3379543395 0.0132735622 1377.8965 124 -154.1348463019 0.169E-03 0.3379127467 0.0132741376 1384.4989 137 -154.1347519105 0.157E-03 0.3373919861 0.0132567985 1415.1915 141 -154.1347645929 0.152E-03 0.3374660283 0.0132587451 1417.5305 142 -154.1347580349 0.151E-03 0.3374049716 0.0132582172 1423.8475 149 -154.1346790071 0.144E-03 0.3369102754 0.0132452045 1428.9997 150 -154.1346889285 0.143E-03 0.3369711337 0.0132469835 1448.0795 151 -154.1346870539 0.142E-03 0.3369811709 0.0132461268 1466.5000 154 -154.1346821675 0.140E-03 0.3369444563 0.0132455241 1468.5445 155 -154.1346747686 0.139E-03 0.3369100816 0.0132439329 1480.2085 160 -154.1347059571 0.137E-03 0.3371364315 0.0132481891 1485.2785 163 -154.1346646197 0.134E-03 0.3368879818 0.0132412784 1497.7126 167 -154.1346820409 0.133E-03 0.3369984906 0.0132440818 1506.7237 168 -154.1346716040 0.133E-03 0.3369507851 0.0132418391 1527.5795 171 -154.1346554954 0.127E-03 0.3368605224 0.0132386332 1533.9415 172 -154.1346636723 0.127E-03 0.3369025758 0.0132403416 1546.9096 174 -154.1346480065 0.126E-03 0.3368099684 0.0132375186 1551.6264 181 -154.1346412620 0.121E-03 0.3367599292 0.0132366251 1553.1136 186 -154.1346583691 0.117E-03 0.3369208953 0.0132380729 1575.5400 191 -154.1347085325 0.117E-03 0.3370606452 0.0132513266 1578.0655 192 -154.1347047474 0.116E-03 0.3370337119 0.0132508500 1579.3935 193 -154.1346920765 0.116E-03 0.3369567870 0.0132486786 1589.2082 194 -154.1346755371 0.117E-03 0.3368614351 0.0132456287 1591.9464 195 -154.1346732258 0.116E-03 0.3368413728 0.0132455282 1603.4888 ========== ================= =========== =============== =============== ================= n_d = 5195839 Using pt2-matching weight in selection # PT2 weight 1.479239 0.6729827 # Total weight 1.479239 0.6876853 .. >>>>> [ RES MEM : 7.163029 GB ] [ VIRT MEM : 13.358479 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6577.914838 s ] [ CPU TIME: 452349.076880 s ] <<<<< .. * Number of generators 3621568 .. >>>>> [ RES MEM : 7.163029 GB ] [ VIRT MEM : 13.358479 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6577.922817 s ] [ CPU TIME: 452349.084786 s ] <<<<< .. * Number of selectors 3621568 * Number of comb teeth 100 * pt2_n_tasks_max 363 Using pt2-matching weight in selection # PT2 weight 0.8177595 1.222854 # Total weight 0.8177595 1.249569 * Correlation ratio 0.9015713614164076 Summary at N_det = 3674013 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.13393401 -154.06973802 # Excit. (au) 0.00000000 0.06419599 # Excit. (eV) 0.00000000 1.74686255 # PT2 -0.05903972 0.00010652 -0.06493976 0.00011556 # rPT2 -0.05835865 0.00010529 -0.06409081 0.00011405 # # E+PT2 -154.19297373 0.00010652 -154.13467778 0.00011556 # E+rPT2 -154.19229265 0.00010529 -154.13382882 0.00011405 # Excit. (au) 0.00000000 0.00015065 0.05829595 0.00015717 # Excit. (eV) 0.00000000 0.00409927 1.58631422 0.00427671 # ============ ============================= ============================= N_det = 3674013 N_states = 2 N_sop = 175937 * State 1 < S^2 > = 1.016839108561949E-011 E = -154.133934005428 Variance = 0.314845675624845 PT norm = 0.108030094115474 PT2 = -5.903972370928543E-002 rPT2 = -5.835864902380364E-002 E+PT2 = -154.192973729138 +/- 1.065222711229785E-004 E+rPT2 = -154.192292654452 +/- 1.052934438564566E-004 * State 2 < S^2 > = 1.572005578308413E-010 E = -154.069738015434 Variance = 0.336870955042996 PT norm = 0.115091931253139 PT2 = -6.493976357420540E-002 rPT2 = -6.409080696238793E-002 E+PT2 = -154.134677779008 +/- 1.155601553002065E-004 E+rPT2 = -154.133828822396 +/- 1.140494390224569E-004 ----- Variational Energy difference (au | eV) Delta E = 6.419598999454479E-002 1.74686254652300 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.829595012962481E-002 1.58631422155913 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.846383205596339E-002 1.59088252324564 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.223544065904 Vee = 149.415830037345 Vecp = 0.000000000000000E+000 T = 154.223960416086 State 2 --------- Vnn = 99.4498196070447 Ven = -556.967092460459 Vee = 149.284682557483 Vecp = 0.000000000000000E+000 T = 154.162852280498 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0660 -154.20271476 -0.0810 -154.20970690 -0.0966 -154.22537776 -0.1195 -154.22404627 -0.1515 -154.21355806 -0.1527 -154.21134669 -0.2424 -154.22230222 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0740 -154.14053249 0.06218227 1.69206643 -0.0728 -154.18920110 0.02050580 0.55799147 -0.0787 -154.21187702 0.01350074 0.36737390 -0.0923 -154.17657068 0.04747559 1.29187721 -0.1277 -154.14702927 0.06652879 1.81034120 -0.2104 -154.13441647 0.07693022 2.09337866 -0.3244 -154.11406010 0.10824212 2.94541940 =========== =================== =================== =================== * Number of unique beta determinants 680270 * Number of unique alpha determinants 680270 .. >>>>> [ RES MEM : 7.114628 GB ] [ VIRT MEM : 14.097641 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6889.616962 s ] [ CPU TIME: 473954.537360 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 8860823 * Number of threads for diagonalization 72 * Memory(Gb) 13.76100085303187 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1337397507 0.000094 0.163E-02 -154.0695864749 0.000078 0.194E-02 2 -154.1404873076 0.000006 0.204E-03 -154.0772842418 0.000006 0.307E-03 3 -154.1406876412 0.000002 0.229E-04 -154.0775306737 0.000002 0.347E-04 4 -154.1407241665 0.000000 0.207E-05 -154.0775818892 0.000000 0.259E-05 5 -154.1407290718 0.000000 0.569E-06 -154.0775883129 0.000000 0.784E-06 6 -154.1407302246 0.000000 0.116E-06 -154.0775896771 0.000000 0.150E-06 7 -154.1407305566 0.000000 0.397E-07 -154.0775900358 0.000000 0.371E-07 8 -154.1407307504 0.000000 0.225E-07 -154.0775901876 0.000000 0.252E-07 9 -154.1407308256 0.000000 0.622E-08 -154.0775902985 0.000000 0.160E-07 10 -154.1407308404 0.000000 0.121E-08 -154.0775903335 0.000000 0.501E-08 11 -154.1407308432 0.000000 0.204E-09 -154.0775903429 0.000000 0.889E-09 12 -154.1407308437 0.000000 0.379E-10 -154.0775903448 0.000000 0.168E-09 13 -154.1407308438 0.000000 0.994E-11 -154.0775903451 0.000000 0.491E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 17.015572 GB ] [ VIRT MEM : 24.379398 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10934.055254 s ] [ CPU TIME: 751281.798808 s ] <<<<< .. .. >>>>> [ RES MEM : 7.245026 GB ] [ VIRT MEM : 14.211414 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10935.078091 s ] [ CPU TIME: 751288.597983 s ] <<<<< .. * Energy of state 1 -154.1407308437547 * S^2 of state 1 0.1013774031379030E-09 * Energy of state 2 -154.0775903451318 * S^2 of state 2 0.5682334395327018E-09 * Saved determinants 8860823 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.8177595 1.222854 # Total weight 0.8177595 1.253395 .. >>>>> [ RES MEM : 7.151863 GB ] [ VIRT MEM : 13.498245 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11068.067107 s ] [ CPU TIME: 752742.717414 s ] <<<<< .. * Number of generators 8751509 .. >>>>> [ RES MEM : 7.151863 GB ] [ VIRT MEM : 13.498245 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11068.086349 s ] [ CPU TIME: 752744.099615 s ] <<<<< .. * Number of selectors 8751509 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.1407308437547 * PT2 Energy denominator -154.0775903451318 .. >>>>> [ RES MEM : 10.197330 GB ] [ VIRT MEM : 16.548069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11075.455175 s ] [ CPU TIME: 753019.967806 s ] <<<<< .. * Number of generators 8682392 .. >>>>> [ RES MEM : 10.197330 GB ] [ VIRT MEM : 16.548069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11075.473377 s ] [ CPU TIME: 753019.985903 s ] <<<<< .. * Number of selectors 8682392 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 8976540 * Number of fragmented tasks 7906 * Number of threads for PT2 72 * Memory (Gb) 11.47813018351793 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1931034681 0.120E-02 0.2833129444 0.0102042649 556.6921 4 -154.1922089103 0.131E-02 0.2779774543 0.0100425181 723.6534 5 -154.1920096431 0.102E-02 0.2771427442 0.0099947553 792.9329 6 -154.1922634827 0.876E-03 0.2781789926 0.0100543419 871.8986 7 -154.1929884290 0.995E-03 0.2825384779 0.0101816536 887.4692 8 -154.1929831817 0.862E-03 0.2829256644 0.0101652173 1017.9871 9 -154.1929156547 0.754E-03 0.2824564198 0.0101589577 1064.8284 12 -154.1929066723 0.664E-03 0.2827734783 0.0101470961 1153.9009 13 -154.1927529039 0.656E-03 0.2820246413 0.0101154453 1172.6602 14 -154.1928307799 0.611E-03 0.2824212614 0.0101316997 1271.2127 19 -154.1928758693 0.478E-03 0.2829903243 0.0101298050 1354.1079 20 -154.1928110870 0.458E-03 0.2826691650 0.0101161026 1435.2691 22 -154.1931757065 0.474E-03 0.2845448948 0.0101877524 1438.8409 25 -154.1932837383 0.428E-03 0.2853937025 0.0101977816 1496.6086 27 -154.1933843649 0.406E-03 0.2859965460 0.0102146131 1556.5763 28 -154.1934643572 0.400E-03 0.2867041079 0.0102224785 1617.6080 29 -154.1934347141 0.387E-03 0.2864772951 0.0102185173 1723.1980 31 -154.1933707598 0.336E-03 0.2861400667 0.0102055726 1730.4647 33 -154.1934780129 0.329E-03 0.2868139263 0.0102216049 1772.4249 34 -154.1934759101 0.319E-03 0.2868828158 0.0102187167 1821.7026 36 -154.1935613406 0.314E-03 0.2873356546 0.0102339946 1867.5831 40 -154.1935975447 0.291E-03 0.2876357487 0.0102363310 1872.3060 41 -154.1935687938 0.286E-03 0.2874443184 0.0102320956 1918.7692 42 -154.1935241541 0.282E-03 0.2871451521 0.0102247697 1959.4489 43 -154.1935263532 0.276E-03 0.2871127943 0.0102263404 2055.5629 47 -154.1935710359 0.262E-03 0.2873311456 0.0102349834 2059.2522 48 -154.1936471297 0.268E-03 0.2877405974 0.0102492766 2108.9121 49 -154.1936384925 0.259E-03 0.2877556759 0.0102455724 2110.7148 51 -154.1936759201 0.252E-03 0.2879896407 0.0102507930 2146.2101 54 -154.1936537840 0.238E-03 0.2877047629 0.0102509804 2186.2420 60 -154.1937324884 0.219E-03 0.2883407870 0.0102584863 2194.0646 61 -154.1936909863 0.219E-03 0.2880610364 0.0102522075 2243.6323 62 -154.1936818644 0.216E-03 0.2880322006 0.0102497262 2260.6685 63 -154.1936777989 0.212E-03 0.2880364480 0.0102481311 2268.2434 65 -154.1937091928 0.211E-03 0.2881789137 0.0102550989 2330.0055 68 -154.1936853999 0.200E-03 0.2881854093 0.0102460395 2389.2562 80 -154.1936893366 0.182E-03 0.2881898590 0.0102485206 2405.2044 83 -154.1937162415 0.180E-03 0.2883402174 0.0102532384 2412.0492 85 -154.1937090828 0.178E-03 0.2882801796 0.0102523144 2448.5596 87 -154.1936599353 0.177E-03 0.2879559204 0.0102445932 2450.1172 89 -154.1936319546 0.169E-03 0.2877711637 0.0102401800 2454.1438 90 -154.1936134392 0.168E-03 0.2876750135 0.0102366478 2456.8840 91 -154.1936192756 0.166E-03 0.2877255840 0.0102373218 2497.4481 95 -154.1935894259 0.161E-03 0.2875876937 0.0102304409 2528.4916 97 -154.1936036419 0.158E-03 0.2876898078 0.0102322668 2533.9345 99 -154.1936292951 0.154E-03 0.2877775356 0.0102389063 2538.2514 100 -154.1936650972 0.157E-03 0.2879817644 0.0102453531 2556.6167 103 -154.1936576387 0.154E-03 0.2879705498 0.0102431800 2559.2563 104 -154.1936603242 0.152E-03 0.2879910918 0.0102433674 2578.1390 105 -154.1936472966 0.151E-03 0.2879302243 0.0102405162 2585.6727 107 -154.1936530479 0.149E-03 0.2879387716 0.0102420739 2622.3617 111 -154.1935980115 0.148E-03 0.2876745203 0.0102308076 2627.4583 113 -154.1935728609 0.146E-03 0.2875552258 0.0102257129 2632.2512 114 -154.1935785859 0.149E-03 0.2875491216 0.0102282106 2634.8403 115 -154.1936088766 0.151E-03 0.2877278890 0.0102335748 2644.9967 117 -154.1936311554 0.149E-03 0.2878572573 0.0102373925 2663.2399 120 -154.1936096365 0.147E-03 0.2876870592 0.0102348747 2690.9715 121 -154.1936304901 0.147E-03 0.2878072852 0.0102388927 2704.0755 122 -154.1936530533 0.148E-03 0.2879681566 0.0102422555 2714.0716 124 -154.1936474276 0.143E-03 0.2879548688 0.0102406093 2717.5685 125 -154.1936581934 0.143E-03 0.2880378213 0.0102419120 2756.8676 126 -154.1936417817 0.142E-03 0.2879615814 0.0102384651 2803.0557 135 -154.1935640936 0.136E-03 0.2874995232 0.0102248918 2818.9773 137 -154.1935778042 0.134E-03 0.2875967071 0.0102265592 2851.4848 139 -154.1935693581 0.132E-03 0.2875399139 0.0102249995 2867.2448 142 -154.1935483545 0.131E-03 0.2874690071 0.0102196710 2869.7415 143 -154.1935465257 0.131E-03 0.2873816855 0.0102220181 2900.6827 146 -154.1935980117 0.132E-03 0.2876516286 0.0102319872 2913.4759 148 -154.1936155929 0.133E-03 0.2877115903 0.0102363406 2926.1949 149 -154.1936246486 0.132E-03 0.2877498566 0.0102384901 2940.5623 151 -154.1936165672 0.131E-03 0.2876883870 0.0102375348 2952.2614 152 -154.1936369431 0.131E-03 0.2877926890 0.0102414485 2961.3425 153 -154.1936324435 0.130E-03 0.2877639557 0.0102405486 2968.2418 155 -154.1936357727 0.129E-03 0.2877574639 0.0102419136 3001.0728 159 -154.1936200893 0.129E-03 0.2876676020 0.0102392322 3006.9910 160 -154.1936229476 0.128E-03 0.2876917372 0.0102395465 3015.6913 161 -154.1936270220 0.128E-03 0.2877196263 0.0102401650 3017.0497 163 -154.1936397136 0.127E-03 0.2878106968 0.0102419426 3045.4930 165 -154.1936279158 0.126E-03 0.2877061820 0.0102411087 3069.9576 168 -154.1936787258 0.128E-03 0.2879915813 0.0102504493 3082.4188 171 -154.1936805055 0.128E-03 0.2880284453 0.0102498832 3115.0565 172 -154.1936933936 0.128E-03 0.2880944317 0.0102524040 3117.0170 175 -154.1937060005 0.126E-03 0.2881726300 0.0102548964 3120.5239 176 -154.1937054313 0.126E-03 0.2881772046 0.0102546236 3145.0270 177 -154.1937086538 0.125E-03 0.2882074225 0.0102548489 3180.6192 186 -154.1936820372 0.122E-03 0.2880419782 0.0102504825 3214.3037 191 -154.1936881845 0.118E-03 0.2880655818 0.0102518344 3262.0909 197 -154.1937460779 0.122E-03 0.2884160547 0.0102618343 3273.0310 202 -154.1937842820 0.121E-03 0.2886916249 0.0102671363 3275.6286 203 -154.1937812787 0.120E-03 0.2886876241 0.0102661580 3286.4303 207 -154.1938042741 0.115E-03 0.2887633032 0.0102721254 3310.5692 214 -154.1938109220 0.116E-03 0.2887920506 0.0102735765 3332.3512 217 -154.1938148482 0.114E-03 0.2888084629 0.0102745604 3366.2521 221 -154.1937906763 0.114E-03 0.2886936982 0.0102695697 3368.7610 224 -154.1937976401 0.113E-03 0.2887485493 0.0102704665 3375.7264 226 -154.1937924368 0.112E-03 0.2887339516 0.0102690486 3381.4803 227 -154.1937992273 0.112E-03 0.2887685438 0.0102703827 3397.2491 228 -154.1938118747 0.112E-03 0.2888366842 0.0102728828 3430.3020 234 -154.1938557691 0.111E-03 0.2891024712 0.0102804126 3431.8263 235 -154.1938639790 0.111E-03 0.2891465276 0.0102820477 3432.8882 236 -154.1938594633 0.111E-03 0.2891275277 0.0102809885 3434.9384 241 -154.1938264627 0.110E-03 0.2889364509 0.0102750235 3451.3746 244 -154.1938221000 0.110E-03 0.2889209365 0.0102740378 3479.4850 250 -154.1938368782 0.109E-03 0.2889914277 0.0102767521 3481.6939 251 -154.1938252262 0.109E-03 0.2889220126 0.0102747391 3506.8868 254 -154.1938192621 0.109E-03 0.2888858588 0.0102736542 3510.1679 257 -154.1938310624 0.106E-03 0.2889948262 0.0102745059 3519.9012 258 -154.1938314118 0.105E-03 0.2890100672 0.0102741480 3546.2050 266 -154.1938125607 0.102E-03 0.2889044372 0.0102706073 3580.1634 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 10.642220 GB ] [ VIRT MEM : 17.037281 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14689.083019 s ] [ CPU TIME: 1003107.194243 s ] <<<<< .. * Number of generators 8673124 .. >>>>> [ RES MEM : 10.642220 GB ] [ VIRT MEM : 17.037281 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14689.101825 s ] [ CPU TIME: 1003107.212951 s ] <<<<< .. * Number of selectors 8673124 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 8985778 * Number of fragmented tasks 8488 * Number of threads for PT2 72 * Memory (Gb) 11.47767202362418 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1350336249 0.434E-03 0.3056979378 0.0113932261 660.8961 4 -154.1364120647 0.146E-02 0.3120075952 0.0117145916 663.2286 5 -154.1357878071 0.124E-02 0.3085529210 0.0116032730 750.4893 6 -154.1356402983 0.879E-03 0.3079058245 0.0115747544 814.0710 7 -154.1354735823 0.748E-03 0.3068803362 0.0115428457 928.3498 8 -154.1350888991 0.757E-03 0.3050129938 0.0114655825 993.4797 9 -154.1353915813 0.699E-03 0.3065754742 0.0115254054 1143.0769 12 -154.1346826590 0.743E-03 0.3034196398 0.0113668424 1162.7029 13 -154.1349693757 0.737E-03 0.3054651027 0.0114094105 1206.7528 14 -154.1350083077 0.671E-03 0.3057669701 0.0114114223 1232.5808 15 -154.1351408404 0.639E-03 0.3065192155 0.0114363462 1288.7695 18 -154.1348954980 0.594E-03 0.3048079411 0.0114004065 1326.8567 19 -154.1347854984 0.543E-03 0.3041553000 0.0113800599 1401.0578 20 -154.1347284945 0.518E-03 0.3039393662 0.0113652523 1467.7913 21 -154.1348666596 0.512E-03 0.3045219064 0.0113965366 1472.4856 22 -154.1348553905 0.488E-03 0.3044907106 0.0113941125 1479.2109 23 -154.1349705856 0.486E-03 0.3049460411 0.0114198746 1530.7638 25 -154.1349862324 0.446E-03 0.3049717776 0.0114248450 1540.9138 27 -154.1348812628 0.433E-03 0.3043782158 0.0114061661 1660.6425 28 -154.1349543835 0.424E-03 0.3048374853 0.0114182030 1667.5278 29 -154.1349671035 0.409E-03 0.3048475587 0.0114210340 1675.7184 30 -154.1349876903 0.396E-03 0.3048958255 0.0114263265 1739.1638 32 -154.1349258664 0.379E-03 0.3045621058 0.0114136705 1780.2449 33 -154.1350223967 0.380E-03 0.3049778431 0.0114345010 1797.7598 34 -154.1350175715 0.371E-03 0.3049139793 0.0114353570 1920.0674 40 -154.1354238823 0.386E-03 0.3071802719 0.0115100758 1934.0988 41 -154.1353558677 0.382E-03 0.3068664838 0.0114955722 2001.0770 42 -154.1353990119 0.367E-03 0.3071290202 0.0115025935 2040.8400 43 -154.1353534072 0.362E-03 0.3068333674 0.0114954103 2062.2386 44 -154.1352853691 0.360E-03 0.3065092805 0.0114808324 2068.2669 47 -154.1352015879 0.334E-03 0.3060593682 0.0114647952 2110.8628 48 -154.1352580833 0.318E-03 0.3064147639 0.0114735037 2117.3895 49 -154.1352027204 0.317E-03 0.3060669562 0.0114650123 2184.6982 50 -154.1352139711 0.304E-03 0.3060727144 0.0114686924 2205.0358 53 -154.1352755738 0.286E-03 0.3064061629 0.0114804689 2210.3318 54 -154.1352518461 0.282E-03 0.3063253854 0.0114749072 2221.5534 55 -154.1352970905 0.280E-03 0.3065425342 0.0114843840 2230.3968 58 -154.1353454801 0.274E-03 0.3068126784 0.0114926952 2266.3477 59 -154.1353486249 0.271E-03 0.3068652260 0.0114919803 2298.9014 67 -154.1353989378 0.238E-03 0.3072052092 0.0114994503 2418.1107 78 -154.1352666769 0.214E-03 0.3063782185 0.0114783494 2424.5186 80 -154.1352568506 0.209E-03 0.3063028511 0.0114774772 2433.8868 83 -154.1352610298 0.204E-03 0.3063228668 0.0114782635 2452.4375 84 -154.1352742683 0.202E-03 0.3064087373 0.0114804522 2493.8895 85 -154.1353177612 0.201E-03 0.3066836680 0.0114879126 2512.3488 89 -154.1352728243 0.195E-03 0.3064219203 0.0114793237 2534.0058 91 -154.1352317435 0.193E-03 0.3062037634 0.0114717686 2547.4648 92 -154.1352261558 0.191E-03 0.3061313411 0.0114723671 2583.0528 98 -154.1352191190 0.181E-03 0.3061340980 0.0114700103 2594.3509 100 -154.1352255267 0.175E-03 0.3061154976 0.0114731374 2626.6563 103 -154.1352103000 0.171E-03 0.3060744354 0.0114690888 2637.2514 104 -154.1352377860 0.171E-03 0.3062140726 0.0114745835 2659.5257 109 -154.1352381684 0.166E-03 0.3062339904 0.0114740685 2668.9211 111 -154.1352104854 0.165E-03 0.3061108174 0.0114682896 2671.2855 113 -154.1352267585 0.162E-03 0.3062021452 0.0114708017 2753.1202 122 -154.1351849416 0.157E-03 0.3059786983 0.0114629921 2777.3249 123 -154.1351533421 0.154E-03 0.3058040336 0.0114570501 2800.1557 126 -154.1351370211 0.152E-03 0.3056966624 0.0114540007 2819.0628 127 -154.1351329561 0.150E-03 0.3056564623 0.0114539203 2821.0207 128 -154.1351407737 0.149E-03 0.3056777328 0.0114561447 2851.8289 131 -154.1351290679 0.145E-03 0.3056122766 0.0114536503 2855.4192 134 -154.1351171173 0.144E-03 0.3055638765 0.0114508729 2876.2446 136 -154.1351102773 0.143E-03 0.3055271808 0.0114497226 2891.1844 137 -154.1351158577 0.142E-03 0.3055586219 0.0114506843 2913.0850 140 -154.1351322521 0.139E-03 0.3056407667 0.0114542990 2920.3548 143 -154.1351387207 0.137E-03 0.3056595985 0.0114561194 2959.3469 147 -154.1351133869 0.137E-03 0.3054566390 0.0114531501 2974.9254 149 -154.1351251806 0.136E-03 0.3055439710 0.0114546232 2976.3845 150 -154.1351191220 0.135E-03 0.3055067387 0.0114535960 2977.6817 151 -154.1351298809 0.134E-03 0.3055718652 0.0114553973 3016.6110 153 -154.1351144854 0.133E-03 0.3054867577 0.0114525224 3031.2103 156 -154.1350741870 0.132E-03 0.3052469765 0.0114458057 3041.7379 158 -154.1350689491 0.131E-03 0.3052320696 0.0114445980 3043.9390 159 -154.1350584591 0.131E-03 0.3052028837 0.0114418551 3068.3972 160 -154.1350512074 0.130E-03 0.3051622022 0.0114405173 3093.0227 163 -154.1350525954 0.129E-03 0.3051936745 0.0114398588 3116.7949 167 -154.1350427572 0.127E-03 0.3051726504 0.0114371707 3126.7586 170 -154.1350634215 0.124E-03 0.3053328262 0.0114397823 3185.1979 172 -154.1350763056 0.125E-03 0.3054204803 0.0114417384 3190.2647 176 -154.1350499318 0.124E-03 0.3053003050 0.0114360115 3217.7016 181 -154.1350416165 0.123E-03 0.3052651815 0.0114343073 3241.9844 182 -154.1350361427 0.122E-03 0.3052381860 0.0114331593 3254.6408 188 -154.1349955110 0.121E-03 0.3049785446 0.0114264430 3286.7084 193 -154.1350163858 0.118E-03 0.3051535873 0.0114286644 3311.0233 194 -154.1350214211 0.118E-03 0.3051800698 0.0114296737 3317.6147 195 -154.1350347548 0.118E-03 0.3052548105 0.0114320122 3318.8008 198 -154.1350283924 0.117E-03 0.3052301661 0.0114305768 3368.6722 212 -154.1350564732 0.116E-03 0.3054190764 0.0114350601 3377.3430 214 -154.1350739942 0.116E-03 0.3055036858 0.0114386061 3391.7878 215 -154.1350444036 0.118E-03 0.3053713978 0.0114318749 3424.9008 218 -154.1350302998 0.116E-03 0.3052811713 0.0114295592 3431.0954 226 -154.1350988287 0.114E-03 0.3056996387 0.0114410273 3457.8609 227 -154.1350947262 0.113E-03 0.3056725875 0.0114403820 3484.5169 234 -154.1351189041 0.112E-03 0.3057743052 0.0114458015 3515.6660 235 -154.1351250592 0.111E-03 0.3058233261 0.0114464422 3525.8573 245 -154.1351473439 0.107E-03 0.3059281669 0.0114512857 3530.1821 248 -154.1351398986 0.107E-03 0.3059236574 0.0114488207 3538.5633 ========== ================= =========== =============== =============== ================= n_d = 12531096 Using pt2-matching weight in selection # PT2 weight 0.8177595 1.222854 # Total weight 0.8177595 1.253395 .. >>>>> [ RES MEM : 10.032280 GB ] [ VIRT MEM : 15.820866 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18279.351626 s ] [ CPU TIME: 1252144.770126 s ] <<<<< .. * Number of generators 8751509 .. >>>>> [ RES MEM : 10.032280 GB ] [ VIRT MEM : 15.820866 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18279.371053 s ] [ CPU TIME: 1252144.789451 s ] <<<<< .. * Number of selectors 8751509 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 0.5631661 1.775675 # Total weight 0.5631661 1.820024 * Correlation ratio 0.9115244239982504 Summary at N_det = 8860823 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.14073084 -154.07759035 # Excit. (au) 0.00000000 0.06314050 # Excit. (eV) 0.00000000 1.71814115 # PT2 -0.05308412 0.00009852 -0.05755270 0.00010648 # rPT2 -0.05254438 0.00009752 -0.05690121 0.00010527 # # E+PT2 -154.19381496 0.00009852 -154.13514304 0.00010648 # E+rPT2 -154.19327522 0.00009752 -154.13449156 0.00010527 # Excit. (au) 0.00000000 0.00013933 0.05867192 0.00014507 # Excit. (eV) 0.00000000 0.00379145 1.59654489 0.00394748 # ============ ============================= ============================= N_det = 8860823 N_states = 2 N_sop = 346919 * State 1 < S^2 > = 1.013774031379030E-010 E = -154.140730843755 Variance = 0.288891398880131 PT norm = 0.101350959136596 PT2 = -5.308411713389684E-002 rPT2 = -5.254438036979728E-002 E+PT2 = -154.193814960889 +/- 9.852353274615861E-005 E+rPT2 = -154.193275224124 +/- 9.752178729717738E-005 * State 2 < S^2 > = 5.682334395327018E-010 E = -154.077590345132 Variance = 0.305940492514204 PT norm = 0.107001863650475 PT2 = -5.755269560019242E-002 rPT2 = -5.690121094250473E-002 E+PT2 = -154.135143040732 +/- 1.064782373040732E-004 E+rPT2 = -154.134491556074 +/- 1.052729255935127E-004 ----- Variational Energy difference (au | eV) Delta E = 6.314049862291427E-002 1.71814115215808 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.867192015661868E-002 1.59654489108890 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.878366805021074E-002 1.59958570734527 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.230593489488 Vee = 149.401492617961 Vecp = 0.000000000000000E+000 T = 154.238550420727 State 2 --------- Vnn = 99.4498196070447 Ven = -556.972074882249 Vee = 149.265673055202 Vecp = 0.000000000000000E+000 T = 154.178991874871 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0584 -154.20215485 -0.0660 -154.20246409 -0.0810 -154.20764204 -0.0966 -154.22036003 -0.1195 -154.22097858 -0.1515 -154.21330620 -0.1527 -154.21148375 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0641 -154.13973668 0.06241816 1.69848541 -0.0740 -154.14018316 0.06228093 1.69475115 -0.0728 -154.17243874 0.03520330 0.95793086 -0.0787 -154.18705793 0.03330210 0.90619661 -0.0923 -154.17451174 0.04646684 1.26442766 -0.1277 -154.15132066 0.06198554 1.68671324 -0.2104 -154.13772499 0.07375876 2.00707898 =========== =================== =================== =================== * Number of unique beta determinants 1260819 * Number of unique alpha determinants 1260819 .. >>>>> [ RES MEM : 13.564663 GB ] [ VIRT MEM : 21.505630 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19982.751483 s ] [ CPU TIME: 1370897.445718 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 21346991 * Number of threads for diagonalization 72 * Memory(Gb) 32.03523048758507 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1404019808 0.000143 0.199E-02 -154.0773287338 0.000112 0.220E-02 2 -154.1489991201 0.000007 0.310E-03 -154.0865620002 0.000005 0.419E-03 3 -154.1492895449 0.000001 0.291E-04 -154.0868834486 0.000001 0.427E-04 4 -154.1493387080 0.000000 0.304E-05 -154.0869454968 0.000000 0.323E-05 5 -154.1493453801 0.000000 0.921E-06 -154.0869533770 0.000000 0.105E-05 6 -154.1493472866 0.000000 0.185E-06 -154.0869553629 0.000000 0.230E-06 7 -154.1493479872 0.000000 0.771E-07 -154.0869559088 0.000000 0.492E-07 8 -154.1493483127 0.000000 0.273E-07 -154.0869560724 0.000000 0.182E-07 9 -154.1493483941 0.000000 0.552E-08 -154.0869561269 0.000000 0.421E-08 10 -154.1493484078 0.000000 0.108E-08 -154.0869561371 0.000000 0.695E-09 11 -154.1493484106 0.000000 0.229E-09 -154.0869561388 0.000000 0.126E-09 12 -154.1493484112 0.000000 0.494E-10 -154.0869561391 0.000000 0.246E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 36.157249 GB ] [ VIRT MEM : 45.999298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40403.932791 s ] [ CPU TIME: 2787394.515494 s ] <<<<< .. .. >>>>> [ RES MEM : 13.413593 GB ] [ VIRT MEM : 21.346447 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40406.253694 s ] [ CPU TIME: 2787401.899804 s ] <<<<< .. * Energy of state 1 -154.1493484111993 * S^2 of state 1 0.2528290781827656E-10 * Energy of state 2 -154.0869561390905 * S^2 of state 2 0.2449983792000899E-10 * Saved determinants 21346991 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.5631661 1.775675 # Total weight 0.5631661 1.822269 .. >>>>> [ RES MEM : 13.240971 GB ] [ VIRT MEM : 18.851994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40729.004986 s ] [ CPU TIME: 2790762.797737 s ] <<<<< .. * Number of generators 21120575 .. >>>>> [ RES MEM : 13.240971 GB ] [ VIRT MEM : 18.851994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40729.052518 s ] [ CPU TIME: 2790766.213481 s ] <<<<< .. * Number of selectors 21120575 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.1493484111993 * PT2 Energy denominator -154.0869561390905 .. >>>>> [ RES MEM : 20.405079 GB ] [ VIRT MEM : 26.026325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40748.330709 s ] [ CPU TIME: 2791425.101275 s ] <<<<< .. * Number of generators 20952479 .. >>>>> [ RES MEM : 20.405079 GB ] [ VIRT MEM : 26.026325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40748.375837 s ] [ CPU TIME: 2791425.146240 s ] <<<<< .. * Number of selectors 20952479 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 21249700 * Number of fragmented tasks 8097 * Number of threads for PT2 72 * Memory (Gb) 14.71596019092947 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1931193103 0.168E-02 0.2452738662 0.0082409626 1036.2088 4 -154.1928768663 0.122E-02 0.2439046159 0.0081960993 1265.2401 5 -154.1940058688 0.153E-02 0.2498495540 0.0084179579 1380.3744 6 -154.1937614338 0.119E-02 0.2491179824 0.0083573063 1570.6716 7 -154.1936170564 0.915E-03 0.2480363900 0.0083381415 1733.1832 8 -154.1935670445 0.757E-03 0.2477308443 0.0083288638 1918.8960 9 -154.1937406726 0.683E-03 0.2492219605 0.0083406588 2052.0212 10 -154.1934851034 0.677E-03 0.2477873275 0.0082900327 2115.9522 12 -154.1934850507 0.670E-03 0.2477731309 0.0082898104 2245.2503 14 -154.1933326554 0.588E-03 0.2467875949 0.0082668754 2324.7797 15 -154.1934792879 0.567E-03 0.2474877634 0.0082995324 2389.2882 17 -154.1933669228 0.516E-03 0.2467604161 0.0082800591 2467.5012 18 -154.1936502763 0.572E-03 0.2485591588 0.0083256544 2480.1292 19 -154.1938868742 0.592E-03 0.2500805854 0.0083627454 2642.4068 20 -154.1937061812 0.590E-03 0.2489407515 0.0083333921 2757.2557 21 -154.1936017540 0.573E-03 0.2483632517 0.0083126430 2778.6697 22 -154.1936019876 0.546E-03 0.2482609752 0.0083147428 2792.5518 24 -154.1938513072 0.513E-03 0.2495129050 0.0083652739 2921.1706 27 -154.1939643840 0.462E-03 0.2501135749 0.0083885706 3091.0113 28 -154.1941260310 0.474E-03 0.2509334887 0.0084202684 3171.4831 29 -154.1941982401 0.463E-03 0.2512134694 0.0084370682 3292.1071 30 -154.1943051153 0.448E-03 0.2517176853 0.0084600701 3374.1842 32 -154.1943873891 0.432E-03 0.2519969046 0.0084821855 3475.2643 33 -154.1944347951 0.422E-03 0.2522371741 0.0084909929 3540.8285 34 -154.1943878373 0.398E-03 0.2519842054 0.0084824304 3631.2942 37 -154.1943081581 0.365E-03 0.2515655488 0.0084671004 3645.3102 38 -154.1942860071 0.356E-03 0.2514786918 0.0084618303 3675.2193 39 -154.1941856342 0.361E-03 0.2508710579 0.0084445690 3692.5065 40 -154.1941994763 0.352E-03 0.2509682793 0.0084465325 3795.0623 41 -154.1941852965 0.330E-03 0.2509194006 0.0084423891 3841.3082 42 -154.1941335315 0.326E-03 0.2506588682 0.0084319668 3965.6929 43 -154.1941518670 0.319E-03 0.2507610336 0.0084357734 4044.4843 47 -154.1942785607 0.304E-03 0.2515383614 0.0084583722 4133.2888 49 -154.1942923160 0.293E-03 0.2514802086 0.0084643184 4184.9892 50 -154.1942650093 0.288E-03 0.2512854531 0.0084603508 4187.8575 51 -154.1942996710 0.285E-03 0.2514452107 0.0084679582 4240.2735 53 -154.1942385268 0.283E-03 0.2509969772 0.0084600713 4291.3416 54 -154.1941736426 0.285E-03 0.2506007817 0.0084489944 4316.3252 58 -154.1942273727 0.267E-03 0.2508960866 0.0084586736 4452.4342 61 -154.1942086042 0.269E-03 0.2508880815 0.0084516067 4502.9582 63 -154.1942070841 0.261E-03 0.2507875201 0.0084537476 4524.6674 66 -154.1941854271 0.248E-03 0.2507361704 0.0084479849 4542.1492 69 -154.1941717879 0.240E-03 0.2506277532 0.0084464416 4596.6231 71 -154.1942095616 0.234E-03 0.2508357994 0.0084536748 4605.9767 73 -154.1941747399 0.229E-03 0.2505750327 0.0084490724 4609.7620 74 -154.1941868319 0.226E-03 0.2506525974 0.0084509729 4658.1222 75 -154.1941757352 0.223E-03 0.2506006807 0.0084486848 4720.0824 78 -154.1942166893 0.222E-03 0.2508089881 0.0084561562 4724.0262 79 -154.1942053781 0.219E-03 0.2507144721 0.0084548935 4737.3812 80 -154.1941902884 0.217E-03 0.2506090528 0.0084527841 4763.3452 81 -154.1941758223 0.215E-03 0.2504904907 0.0084511435 4774.3392 82 -154.1941920596 0.213E-03 0.2505785208 0.0084543150 4784.4980 83 -154.1941857453 0.210E-03 0.2505566609 0.0084526535 4799.4468 84 -154.1942198956 0.207E-03 0.2507925216 0.0084575855 4830.2326 85 -154.1942315786 0.205E-03 0.2508502893 0.0084599798 4840.0072 86 -154.1941969839 0.206E-03 0.2506235871 0.0084546671 4884.8496 87 -154.1941684942 0.206E-03 0.2504314621 0.0084501799 4888.0627 89 -154.1941667430 0.201E-03 0.2504450726 0.0084493833 4913.3363 90 -154.1941455030 0.200E-03 0.2503143165 0.0084457445 4932.7392 91 -154.1941970705 0.196E-03 0.2506094893 0.0084549360 4970.0192 92 -154.1942083719 0.194E-03 0.2506822651 0.0084566697 5000.2428 93 -154.1942578183 0.199E-03 0.2509607466 0.0084656171 5028.9905 96 -154.1942631103 0.194E-03 0.2510217352 0.0084657195 5084.9231 98 -154.1942565520 0.191E-03 0.2509803822 0.0084641169 5105.2060 100 -154.1942595408 0.188E-03 0.2509673614 0.0084654000 5108.4085 103 -154.1942335546 0.186E-03 0.2508016838 0.0084613623 5140.0951 104 -154.1942263940 0.185E-03 0.2507503859 0.0084602672 5158.8302 105 -154.1942545730 0.185E-03 0.2509169726 0.0084653306 5194.7670 107 -154.1942758146 0.183E-03 0.2510211619 0.0084695251 5222.9012 109 -154.1942397242 0.184E-03 0.2508108888 0.0084629973 5266.6465 113 -154.1942532069 0.176E-03 0.2508938774 0.0084653949 5314.4631 114 -154.1942589381 0.174E-03 0.2509766895 0.0084652160 5333.7392 117 -154.1942156821 0.172E-03 0.2507180781 0.0084576712 5340.2142 118 -154.1942528097 0.175E-03 0.2509054469 0.0084651046 5359.0167 119 -154.1942493184 0.173E-03 0.2508526386 0.0084653662 5370.0584 120 -154.1942544044 0.170E-03 0.2508699049 0.0084667772 5439.4591 123 -154.1942423185 0.167E-03 0.2508091700 0.0084643591 5472.4559 125 -154.1942294064 0.164E-03 0.2507250290 0.0084623801 5486.0017 126 -154.1942199214 0.163E-03 0.2506676765 0.0084607198 5533.9685 128 -154.1942296676 0.162E-03 0.2507168276 0.0084627083 5561.0093 131 -154.1942214995 0.161E-03 0.2506379255 0.0084619410 5562.8518 132 -154.1942408383 0.161E-03 0.2507617534 0.0084649669 5584.7270 134 -154.1942745346 0.160E-03 0.2509537898 0.0084711459 5617.9885 135 -154.1943040894 0.160E-03 0.2511360748 0.0084760553 5620.6993 136 -154.1943106062 0.159E-03 0.2511877185 0.0084767173 5628.1096 137 -154.1943139207 0.158E-03 0.2511853543 0.0084780969 5653.9833 138 -154.1943057536 0.157E-03 0.2511558965 0.0084761122 5711.8926 139 -154.1942811110 0.158E-03 0.2510020043 0.0084720081 5758.1254 144 -154.1942998530 0.152E-03 0.2510587496 0.0084770674 5767.0624 147 -154.1943379305 0.152E-03 0.2512814693 0.0084836626 5832.8479 149 -154.1943584219 0.153E-03 0.2513527754 0.0084884321 5850.1763 151 -154.1943475106 0.153E-03 0.2512736099 0.0084868817 5875.9412 152 -154.1943722255 0.154E-03 0.2514207113 0.0084910354 5910.4637 153 -154.1943625646 0.153E-03 0.2513559379 0.0084894901 5916.2983 154 -154.1943653610 0.152E-03 0.2513878509 0.0084895729 5936.6297 156 -154.1943662406 0.152E-03 0.2513807499 0.0084901820 5970.1768 158 -154.1943688307 0.152E-03 0.2513973135 0.0084905608 5983.2152 159 -154.1943642517 0.151E-03 0.2513678830 0.0084899197 6006.0585 160 -154.1943597073 0.150E-03 0.2513211487 0.0084896570 6085.1977 165 -154.1943820066 0.146E-03 0.2514253854 0.0084947313 6098.8829 168 -154.1943876902 0.144E-03 0.2514650362 0.0084956728 6136.6420 169 -154.1943926956 0.143E-03 0.2514935709 0.0084967256 6157.7516 171 -154.1944391472 0.142E-03 0.2516885268 0.0085073100 6163.7285 172 -154.1944521295 0.141E-03 0.2517425347 0.0085101059 6204.1566 173 -154.1944633953 0.141E-03 0.2517875588 0.0085125763 6217.9396 174 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-154.1946470185 0.927E-04 0.2530680272 0.0085395539 7808.2473 372 -154.1946357667 0.918E-04 0.2530198761 0.0085370681 7814.6492 374 -154.1946325956 0.914E-04 0.2530137947 0.0085361997 7823.0796 377 -154.1946460762 0.910E-04 0.2530841427 0.0085387590 7824.4992 378 -154.1946409290 0.909E-04 0.2530486544 0.0085380216 7877.8438 380 -154.1946372841 0.905E-04 0.2530395573 0.0085371144 7896.7542 381 -154.1946467457 0.907E-04 0.2530932097 0.0085387989 7953.8616 402 -154.1946438662 0.884E-04 0.2530583223 0.0085386429 7970.8905 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 21.698017 GB ] [ VIRT MEM : 29.083740 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48802.800392 s ] [ CPU TIME: 3357051.897978 s ] <<<<< .. * Number of generators 20952678 .. >>>>> [ RES MEM : 21.698017 GB ] [ VIRT MEM : 29.083740 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48802.843944 s ] [ CPU TIME: 3357051.941368 s ] <<<<< .. * Number of selectors 20952678 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 21269701 * Number of fragmented tasks 8751 * Number of threads for PT2 72 * Memory (Gb) 14.71597002841532 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1325511125 0.117E-02 0.2492051906 0.0088452471 1078.2303 4 -154.1337177443 0.138E-02 0.2564711445 0.0090301381 1215.8838 5 -154.1341773326 0.112E-02 0.2587613360 0.0091249630 1399.0068 6 -154.1340032960 0.926E-03 0.2574781712 0.0090977816 1648.4634 7 -154.1352092615 0.148E-02 0.2640379005 0.0093227706 1697.9009 8 -154.1350401709 0.117E-02 0.2629993613 0.0092930404 1927.2849 9 -154.1348501452 0.107E-02 0.2616776550 0.0092715370 2089.2922 11 -154.1353671152 0.935E-03 0.2642175170 0.0093768248 2201.7080 12 -154.1354517376 0.865E-03 0.2647648527 0.0093878565 2268.9928 14 -154.1358742893 0.781E-03 0.2669257451 0.0094761793 2402.7448 15 -154.1360086525 0.728E-03 0.2678116486 0.0094949283 2495.6030 18 -154.1356378429 0.657E-03 0.2656186859 0.0094316099 2622.4599 19 -154.1354139697 0.661E-03 0.2643710072 0.0093918037 2773.1100 20 -154.1355590497 0.641E-03 0.2652462523 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0.0095182165 6874.0791 218 -154.1360766958 0.140E-03 0.2680677220 0.0095182794 6877.5663 220 -154.1360756968 0.139E-03 0.2680815039 0.0095175496 6885.9949 221 -154.1360703939 0.139E-03 0.2680657876 0.0095162192 6896.0529 222 -154.1360653876 0.138E-03 0.2680404962 0.0095152701 6905.4990 224 -154.1360734933 0.138E-03 0.2680689115 0.0095172962 6954.7871 228 -154.1360830144 0.136E-03 0.2680909041 0.0095202961 7008.3446 230 -154.1360834739 0.135E-03 0.2680847562 0.0095206261 7046.2683 231 -154.1360710664 0.135E-03 0.2680166947 0.0095183478 7077.1008 235 -154.1360716046 0.133E-03 0.2680216355 0.0095183822 7092.9619 239 -154.1360386384 0.131E-03 0.2677831796 0.0095138890 7126.6171 247 -154.1360211683 0.128E-03 0.2677188112 0.0095096899 7156.2750 248 -154.1360172166 0.128E-03 0.2676927417 0.0095090760 7157.7608 250 -154.1360086046 0.127E-03 0.2676277890 0.0095079840 7169.1164 251 -154.1359956618 0.127E-03 0.2675494067 0.0095057648 7186.0329 254 -154.1360129345 0.127E-03 0.2676476953 0.0095088933 7189.9159 255 -154.1360286224 0.128E-03 0.2677356210 0.0095117083 7238.7097 258 -154.1360391130 0.127E-03 0.2677963270 0.0095134934 7241.8108 260 -154.1360851938 0.127E-03 0.2680209690 0.0095230232 7272.7903 261 -154.1360929382 0.127E-03 0.2680692034 0.0095242912 7275.6945 263 -154.1360747472 0.126E-03 0.2679717611 0.0095208360 7290.5431 264 -154.1360720413 0.126E-03 0.2679479867 0.0095206781 7307.5259 265 -154.1360739359 0.125E-03 0.2679574084 0.0095211253 7313.4388 266 -154.1360749155 0.125E-03 0.2679529704 0.0095216586 7366.1298 269 -154.1360652392 0.124E-03 0.2678924295 0.0095199823 7380.2468 271 -154.1360636165 0.124E-03 0.2678726475 0.0095199598 7394.1096 272 -154.1360645902 0.123E-03 0.2678654630 0.0095204799 7407.4031 275 -154.1360734007 0.122E-03 0.2679363979 0.0095214820 7417.8055 276 -154.1360818838 0.122E-03 0.2679865459 0.0095230258 7450.2498 281 -154.1360612470 0.120E-03 0.2678598293 0.0095195370 7467.5614 284 -154.1360621461 0.119E-03 0.2678655288 0.0095196592 7474.5199 287 -154.1360799217 0.118E-03 0.2679669229 0.0095228870 7496.9613 288 -154.1360838623 0.118E-03 0.2679998054 0.0095233013 7530.9740 289 -154.1360707666 0.117E-03 0.2679269356 0.0095209326 7543.8238 293 -154.1360929343 0.116E-03 0.2680628066 0.0095247779 7548.5411 294 -154.1360844944 0.116E-03 0.2680159773 0.0095231773 7563.2729 297 -154.1360708957 0.116E-03 0.2679400234 0.0095207496 7578.2038 298 -154.1360651426 0.115E-03 0.2679050864 0.0095197874 7605.5788 300 -154.1360718633 0.115E-03 0.2679301764 0.0095212977 7611.3154 302 -154.1360839956 0.114E-03 0.2680047224 0.0095233330 7612.8486 305 -154.1360787944 0.113E-03 0.2679534485 0.0095229434 7634.2389 306 -154.1360769301 0.113E-03 0.2679325728 0.0095229292 7664.4434 307 -154.1360649727 0.113E-03 0.2678664044 0.0095207096 7670.2482 310 -154.1360881439 0.113E-03 0.2679836828 0.0095252652 7726.0329 313 -154.1360925244 0.113E-03 0.2679998917 0.0095262352 7743.5866 320 -154.1361130959 0.111E-03 0.2681329317 0.0095295930 7769.1328 322 -154.1361277912 0.112E-03 0.2682118192 0.0095323807 7795.1552 325 -154.1361263079 0.111E-03 0.2682087632 0.0095319629 7819.6338 328 -154.1360994179 0.110E-03 0.2680746390 0.0095265588 7874.7375 338 -154.1360983990 0.109E-03 0.2681061602 0.0095252904 7889.9101 343 -154.1360929222 0.108E-03 0.2680850279 0.0095240976 7901.7360 346 -154.1361085388 0.109E-03 0.2681614796 0.0095273375 7922.6951 348 -154.1361143489 0.109E-03 0.2681879454 0.0095285443 7939.5208 349 -154.1361058890 0.109E-03 0.2681385898 0.0095270380 7974.9007 359 -154.1361059750 0.107E-03 0.2681460327 0.0095270380 8002.6154 360 -154.1361121107 0.107E-03 0.2681783806 0.0095282813 8005.3321 361 -154.1361089025 0.106E-03 0.2681542337 0.0095278546 8085.3998 372 -154.1360948810 0.105E-03 0.2680973262 0.0095248156 8089.8507 373 -154.1360919508 0.104E-03 0.2680829315 0.0095241929 8122.0528 378 -154.1360862802 0.104E-03 0.2680409450 0.0095234224 8146.7748 380 -154.1360777215 0.103E-03 0.2679960020 0.0095217844 8171.9264 386 -154.1360576955 0.102E-03 0.2679077983 0.0095175488 8191.0209 388 -154.1360700607 0.102E-03 0.2679676592 0.0095200807 8251.4777 395 -154.1360619834 0.101E-03 0.2679065441 0.0095188897 8258.8419 398 -154.1360579002 0.100E-03 0.2678731367 0.0095184318 8261.7009 401 -154.1360591256 0.100E-03 0.2678752085 0.0095188214 8276.4874 402 -154.1360566949 0.999E-04 0.2678635801 0.0095183121 8328.8841 410 -154.1360796093 0.990E-04 0.2679787752 0.0095229662 8344.3768 413 -154.1360686171 0.985E-04 0.2679207839 0.0095208508 8397.9259 423 -154.1360931926 0.972E-04 0.2680763943 0.0095247602 8430.0519 424 -154.1360934928 0.969E-04 0.2680843532 0.0095246244 8486.5388 452 -154.1360808968 0.916E-04 0.2680344355 0.0095215356 8519.8281 ========== ================= =========== =============== =============== ================= n_d = 30189204 Using pt2-matching weight in selection # PT2 weight 0.5631661 1.775675 # Total weight 0.5631661 1.822269 .. >>>>> [ RES MEM : 19.955158 GB ] [ VIRT MEM : 25.623528 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57418.926498 s ] [ CPU TIME: 3962496.089362 s ] <<<<< .. * Number of generators 21120575 .. >>>>> [ RES MEM : 19.955158 GB ] [ VIRT MEM : 25.623528 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57418.972135 s ] [ CPU TIME: 3962496.134836 s ] <<<<< .. * Number of selectors 21120575 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 0.6024435 1.659907 # Total weight 0.6024435 1.703463 * Correlation ratio 0.9245013155852997 Summary at N_det = 21346991 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.14934841 -154.08695614 # Excit. (au) 0.00000000 0.06239227 # Excit. (eV) 0.00000000 1.69778086 # PT2 -0.04529546 0.00008835 -0.04912476 0.00009161 # rPT2 -0.04491197 0.00008761 -0.04866143 0.00009075 # # E+PT2 -154.19464387 0.00008835 -154.13608090 0.00009161 # E+rPT2 -154.19426038 0.00008761 -154.13561757 0.00009075 # Excit. (au) 0.00000000 0.00012495 0.05856297 0.00012727 # Excit. (eV) 0.00000000 0.00340007 1.59358019 0.00346330 # ============ ============================= ============================= N_det = 21346991 N_states = 2 N_sop = 793582 * State 1 < S^2 > = 2.528290781827656E-011 E = -154.149348411199 Variance = 0.253058322301044 PT norm = 9.240477757223792E-002 PT2 = -4.529545503244855E-002 rPT2 = -4.491196777684946E-002 E+PT2 = -154.194643866232 +/- 8.835306645501390E-005 E+rPT2 = -154.194260378976 +/- 8.760503831500901E-005 * State 2 < S^2 > = 2.449983792000899E-011 E = -154.086956139090 Variance = 0.268034435497240 PT norm = 9.757835598626961E-002 PT2 = -4.912475770863179E-002 rPT2 = -4.866142620873184E-002 E+PT2 = -154.136080896799 +/- 9.160978229589515E-005 E+rPT2 = -154.135617565299 +/- 9.074574347277426E-005 ----- Variational Energy difference (au | eV) Delta E = 6.239227210880927E-002 1.69778086370523 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.856296943262603E-002 1.59358018972398 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.864281367692570E-002 1.59575286312515 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.236751085356 Vee = 149.380520050406 Vecp = 0.000000000000000E+000 T = 154.257063016706 State 2 --------- Vnn = 99.4498196070447 Ven = -556.970788509950 Vee = 149.237894829568 Vecp = 0.000000000000000E+000 T = 154.196117934246 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0525 -154.20005740 -0.0584 -154.20083091 -0.0660 -154.20149488 -0.0810 -154.20547537 -0.0966 -154.21576661 -0.1195 -154.21768741 -0.1515 -154.21228299 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0569 -154.14226740 0.05779000 1.57254654 -0.0641 -154.14123037 0.05960054 1.62181403 -0.0740 -154.14086733 0.06062754 1.64976010 -0.0728 -154.16084699 0.04462838 1.21440064 -0.0787 -154.17092873 0.04483788 1.22010128 -0.0923 -154.16779173 0.04989568 1.35773117 -0.1277 -154.15267357 0.05960941 1.62205533 =========== =================== =================== =================== * Number of unique beta determinants 2282755 * Number of unique alpha determinants 2282755 .. >>>>> [ RES MEM : 28.770493 GB ] [ VIRT MEM : 38.479721 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66731.406899 s ] [ CPU TIME: 4605870.332544 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 51273302 * Number of threads for diagonalization 72 * Memory(Gb) 74.74256183207035 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1480811972 0.000830 0.271E-02 -154.0549920971 0.004429 0.393E-01 2 -154.1591287038 0.000079 0.531E-03 -154.0911618527 0.001102 0.250E-02 3 -154.1596672733 0.000022 0.455E-04 -154.0964323327 0.000326 0.516E-03 4 -154.1597530084 0.000008 0.619E-05 -154.0978007227 0.000106 0.231E-03 5 -154.1597664440 0.000003 0.171E-05 -154.0981402530 0.000031 0.308E-04 6 -154.1597703326 0.000001 0.393E-06 -154.0982165928 0.000009 0.739E-05 7 -154.1597717754 0.000000 0.145E-06 -154.0982368366 0.000002 0.172E-05 8 -154.1597722395 0.000000 0.360E-07 -154.0982418485 0.000001 0.449E-06 9 -154.1597723538 0.000000 0.105E-07 -154.0982431130 0.000000 0.126E-06 10 -154.1597723846 0.000000 0.328E-08 -154.0982434544 0.000000 0.448E-07 11 -154.1597723935 0.000000 0.925E-09 -154.0982435673 0.000000 0.144E-07 12 -154.1597723960 0.000000 0.256E-09 -154.0982436079 0.000000 0.477E-08 13 -154.1597723967 0.000000 0.627E-10 -154.0982436206 0.000000 0.140E-08 14 -154.1597723969 0.000000 0.146E-10 -154.0982436244 0.000000 0.409E-09 1 -154.1597723969 0.000000 0.146E-10 -154.0982436244 0.000000 0.409E-09 2 -154.1597723969 0.000000 0.488E-11 -154.0982436252 0.000000 0.153E-09 3 -154.1597723969 0.000000 0.129E-11 -154.0982436256 0.000000 0.509E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 87.616718 GB ] [ VIRT MEM : 97.311768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 224466.600387 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 28.404324 GB ] [ VIRT MEM : 38.097393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 224472.813897 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -154.1597723969243 * S^2 of state 1 0.5242290648284225E-11 * Energy of state 2 -154.0982436256169 * S^2 of state 2 0.1648679045706355E-09 * Saved determinants 51273302 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.6024435 1.659907 # Total weight 0.6024435 1.707948 .. >>>>> [ RES MEM : 27.774563 GB ] [ VIRT MEM : 33.318184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 225254.414045 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 50768012 .. >>>>> [ RES MEM : 27.774563 GB ] [ VIRT MEM : 33.318184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 225254.528186 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 50768012 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.1597723969243 * PT2 Energy denominator -154.0982436256169 .. >>>>> [ RES MEM : 45.088333 GB ] [ VIRT MEM : 50.661457 GB ] <<<<< .. .. >>>>> [ WALL TIME: 225304.322030 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 50324249 .. >>>>> [ RES MEM : 45.088333 GB ] [ VIRT MEM : 50.661457 GB ] <<<<< .. .. >>>>> [ WALL TIME: 225304.430252 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 50324249 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 50630708 * Number of fragmented tasks 8448 * Number of threads for PT2 72 * Memory (Gb) 22.47444045629352 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1980575390 0.201E-02 0.2204108675 0.0069799959 1945.3995 4 -154.1973167983 0.154E-02 0.2186618357 0.0067914424 2313.9376 5 -154.1963765198 0.149E-02 0.2129135050 0.0066333161 2701.3080 6 -154.1961759933 0.128E-02 0.2120337544 0.0065907450 3074.5699 7 -154.1966928419 0.115E-02 0.2145897462 0.0066951755 3330.5839 8 -154.1967914670 0.997E-03 0.2151095511 0.0067131877 3539.5692 9 -154.1967104391 0.891E-03 0.2149557649 0.0066896680 3874.5689 10 -154.1963328590 0.880E-03 0.2128251829 0.0066190677 4006.2380 11 -154.1960421694 0.852E-03 0.2108154670 0.0065750989 4175.9353 12 -154.1958880615 0.735E-03 0.2100747132 0.0065435969 4258.7918 13 -154.1957290542 0.679E-03 0.2090912648 0.0065172969 4308.3048 14 -154.1956709926 0.630E-03 0.2087527971 0.0065058256 4508.4234 15 -154.1958372430 0.610E-03 0.2095502038 0.0065387560 4714.2781 16 -154.1957094917 0.585E-03 0.2088998637 0.0065125787 4769.5689 17 -154.1956312371 0.555E-03 0.2082024857 0.0065048943 4771.4873 18 -154.1956127557 0.523E-03 0.2080649538 0.0065021059 4985.2824 19 -154.1961100456 0.726E-03 0.2106746952 0.0065970415 5238.4421 20 -154.1959650518 0.704E-03 0.2098913189 0.0065690246 5500.5699 21 -154.1959333951 0.670E-03 0.2095786140 0.0065667668 5559.4197 22 -154.1959917666 0.626E-03 0.2097737822 0.0065832942 5636.9456 23 -154.1960072925 0.598E-03 0.2098221313 0.0065869918 5698.7927 24 -154.1960466459 0.567E-03 0.2100215666 0.0065945578 5778.9609 25 -154.1959720577 0.549E-03 0.2096380961 0.0065799400 5828.9740 26 -154.1960817558 0.539E-03 0.2104306973 0.0065963218 5916.5517 27 -154.1961509506 0.523E-03 0.2108597199 0.0066077703 6071.6853 28 -154.1960865335 0.508E-03 0.2106385979 0.0065914371 6354.4917 29 -154.1961179648 0.491E-03 0.2108855714 0.0065955307 6498.0096 30 -154.1960635979 0.446E-03 0.2105382780 0.0065862941 6654.8488 31 -154.1960752043 0.431E-03 0.2105175275 0.0065909768 6691.6601 32 -154.1961321988 0.421E-03 0.2109948855 0.0065970567 6849.7986 33 -154.1962169961 0.415E-03 0.2116083392 0.0066079572 7087.3607 34 -154.1961376887 0.411E-03 0.2111231915 0.0065942038 7228.6575 37 -154.1961315976 0.390E-03 0.2110107113 0.0065944213 7339.1578 38 -154.1961419430 0.380E-03 0.2111321445 0.0065941639 7489.4289 39 -154.1960852259 0.374E-03 0.2109044190 0.0065817163 7595.0954 41 -154.1959727116 0.377E-03 0.2101788804 0.0065640828 7703.2812 42 -154.1959932961 0.369E-03 0.2102689613 0.0065687071 7785.1538 43 -154.1959634645 0.361E-03 0.2100596192 0.0065647707 7975.3839 44 -154.1958883620 0.361E-03 0.2095632388 0.0065526901 8100.8300 47 -154.1957913750 0.349E-03 0.2087577286 0.0065427365 8318.9434 49 -154.1958382636 0.331E-03 0.2089055216 0.0065553302 8437.6892 51 -154.1959404373 0.329E-03 0.2094467617 0.0065751291 8583.6672 52 -154.1959581960 0.327E-03 0.2094952173 0.0065797246 8613.5374 54 -154.1959955606 0.317E-03 0.2096979005 0.0065864477 8670.5153 56 -154.1958888136 0.309E-03 0.2090507623 0.0065687824 8780.2229 58 -154.1959795030 0.307E-03 0.2096180548 0.0065830978 8818.6293 59 -154.1959230952 0.307E-03 0.2092189768 0.0065752978 8862.3891 60 -154.1959043787 0.303E-03 0.2091755164 0.0065701367 8980.3541 61 -154.1959141895 0.295E-03 0.2092009198 0.0065726225 9009.6464 65 -154.1958788569 0.285E-03 0.2089337186 0.0065678609 9042.9139 67 -154.1958370217 0.280E-03 0.2087453078 0.0065588532 9049.6214 68 -154.1958609111 0.277E-03 0.2088471814 0.0065639483 9102.8115 69 -154.1958100039 0.277E-03 0.2085332998 0.0065553132 9154.1190 71 -154.1958453349 0.271E-03 0.2087562214 0.0065614192 9223.3896 73 -154.1959285434 0.273E-03 0.2092759129 0.0065748234 9274.8407 74 -154.1959845966 0.275E-03 0.2095178724 0.0065870046 9360.5181 76 -154.1960456782 0.274E-03 0.2098353892 0.0065984475 9370.2981 77 -154.1961347216 0.285E-03 0.2103633101 0.0066138086 9439.4806 78 -154.1961277109 0.281E-03 0.2103053379 0.0066128964 9495.1190 79 -154.1961324290 0.278E-03 0.2103145039 0.0066142725 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0.2090204445 0.0065708509 17817.6692 612 -154.1958975529 0.869E-04 0.2090066718 0.0065705534 17885.2428 618 -154.1958959812 0.862E-04 0.2089946363 0.0065703640 17900.1737 622 -154.1959014510 0.859E-04 0.2090237259 0.0065713284 17918.8464 624 -154.1959043090 0.856E-04 0.2090385053 0.0065718504 17930.0947 625 -154.1959120940 0.859E-04 0.2090880870 0.0065731113 17935.4441 626 -154.1959078267 0.858E-04 0.2090606391 0.0065724331 17953.9721 630 -154.1958898413 0.858E-04 0.2089493066 0.0065694504 17961.1825 632 -154.1958940856 0.858E-04 0.2089736617 0.0065702142 17969.4678 633 -154.1958941974 0.857E-04 0.2089751637 0.0065701965 17978.2125 634 -154.1958910909 0.856E-04 0.2089613103 0.0065695422 18003.0127 638 -154.1958880874 0.851E-04 0.2089425788 0.0065690321 18028.5671 641 -154.1958855205 0.847E-04 0.2089261859 0.0065686214 18037.3484 643 -154.1958882492 0.845E-04 0.2089425140 0.0065690566 18039.2729 645 -154.1958849478 0.845E-04 0.2089284771 0.0065683156 18115.4339 657 -154.1958677160 0.834E-04 0.2087901367 0.0065662884 18142.5370 661 -154.1958672907 0.830E-04 0.2087866954 0.0065662431 18156.8692 664 -154.1958769639 0.835E-04 0.2088471183 0.0065677997 18164.9591 666 -154.1958814931 0.834E-04 0.2088844809 0.0065683248 18182.2799 669 -154.1958792655 0.832E-04 0.2088615293 0.0065681997 18193.6879 672 -154.1958690980 0.832E-04 0.2087998637 0.0065664568 18291.5427 682 -154.1958616325 0.824E-04 0.2087609320 0.0065651050 18297.6044 686 -154.1958566239 0.821E-04 0.2087302249 0.0065642633 18320.3369 689 -154.1958621835 0.818E-04 0.2087613078 0.0065652941 18366.2140 694 -154.1958629336 0.814E-04 0.2087606419 0.0065655946 18387.6501 708 -154.1958580660 0.797E-04 0.2087143707 0.0065652344 18428.1196 709 -154.1958575250 0.796E-04 0.2087102154 0.0065651814 18461.3492 710 -154.1958559825 0.795E-04 0.2086991856 0.0065649702 18469.7264 718 -154.1958504940 0.790E-04 0.2086634622 0.0065640569 18503.7995 722 -154.1958431648 0.787E-04 0.2086174270 0.0065629315 18540.5115 735 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796 -154.1958215296 0.742E-04 0.2085296380 0.0065582281 18865.1720 800 -154.1958203042 0.739E-04 0.2085259644 0.0065579150 18908.3619 808 -154.1958268462 0.733E-04 0.2085696772 0.0065588895 18920.5663 814 -154.1958211731 0.731E-04 0.2085345911 0.0065579295 18969.3701 828 -154.1958222002 0.725E-04 0.2085391056 0.0065580618 18982.5175 831 -154.1958171724 0.723E-04 0.2085177136 0.0065569331 19003.3700 833 -154.1958221764 0.722E-04 0.2085465990 0.0065577944 19046.9179 835 -154.1958257100 0.721E-04 0.2085684053 0.0065583751 19056.2659 843 -154.1958226424 0.716E-04 0.2085394877 0.0065581095 19070.1938 844 -154.1958229458 0.716E-04 0.2085427978 0.0065581330 19202.4814 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 48.188278 GB ] [ VIRT MEM : 61.421612 GB ] <<<<< .. .. >>>>> [ WALL TIME: 244715.259370 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 50383081 .. >>>>> [ RES MEM : 48.188278 GB ] [ VIRT MEM : 61.421612 GB ] <<<<< .. .. >>>>> [ WALL TIME: 244715.367033 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 50383081 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 50710669 * Number of fragmented tasks 9196 * Number of threads for PT2 72 * Memory (Gb) 22.47734879281372 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1375958578 0.185E-02 0.2230538425 0.0073390759 2030.7795 4 -154.1373808222 0.133E-02 0.2219406469 0.0072977008 2438.9574 5 -154.1368341492 0.111E-02 0.2193442623 0.0071886882 2917.1765 6 -154.1372044315 0.991E-03 0.2215582265 0.0072432768 3293.5179 7 -154.1372039326 0.834E-03 0.2215225057 0.0072462879 3575.5284 8 -154.1368156404 0.823E-03 0.2189433434 0.0071871434 3911.4867 9 -154.1370927634 0.868E-03 0.2207065134 0.0072332084 4226.8736 10 -154.1373756227 0.818E-03 0.2219280046 0.0072947768 4370.0006 12 -154.1379529246 0.101E-02 0.2253063602 0.0073936592 4548.5762 13 -154.1377564982 0.950E-03 0.2241681080 0.0073575252 4689.3654 14 -154.1376177431 0.888E-03 0.2233582740 0.0073331931 4903.6064 15 -154.1376133600 0.826E-03 0.2234531696 0.0073285875 5093.1306 16 -154.1376858822 0.793E-03 0.2238225145 0.0073451341 5143.6216 17 -154.1376961934 0.745E-03 0.2236477319 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0.2206855344 0.0072717526 9091.1215 55 -154.1372408117 0.333E-03 0.2207650209 0.0072840440 9224.9095 56 -154.1372973516 0.328E-03 0.2210489137 0.0072952478 9302.1154 58 -154.1372719179 0.317E-03 0.2209359666 0.0072899633 9407.6545 60 -154.1373138216 0.308E-03 0.2211257531 0.0072989478 9432.1524 61 -154.1372946643 0.295E-03 0.2210171883 0.0072953961 9483.9599 62 -154.1373228131 0.291E-03 0.2211339021 0.0073016949 9493.6225 64 -154.1374037154 0.294E-03 0.2216485797 0.0073146650 9499.3870 65 -154.1374203686 0.290E-03 0.2217432669 0.0073176034 9602.2495 69 -154.1374048654 0.278E-03 0.2216801297 0.0073137694 9661.5122 70 -154.1374185276 0.275E-03 0.2217228181 0.0073173579 9674.6805 71 -154.1374229765 0.271E-03 0.2217458602 0.0073181974 9755.7725 72 -154.1374321766 0.265E-03 0.2218718215 0.0073179768 9763.7348 73 -154.1374746898 0.265E-03 0.2221277620 0.0073251912 9791.1585 74 -154.1374448420 0.263E-03 0.2219343999 0.0073203826 9869.4602 75 -154.1374102006 0.262E-03 0.2217721697 0.0073132783 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0.161E-03 0.2207655457 0.0073052252 13438.9707 189 -154.1372986527 0.158E-03 0.2208089310 0.0073042248 13478.8427 190 -154.1372949601 0.157E-03 0.2208048585 0.0073031734 13491.6136 191 -154.1372943760 0.156E-03 0.2208068350 0.0073028995 13547.1082 193 -154.1372832786 0.155E-03 0.2207669440 0.0073002407 13624.7167 194 -154.1372845818 0.154E-03 0.2207877794 0.0073001231 13693.6525 198 -154.1372988356 0.151E-03 0.2208788762 0.0073026597 13720.1105 199 -154.1373059711 0.150E-03 0.2209183548 0.0073041672 13738.7045 201 -154.1373284918 0.150E-03 0.2210616293 0.0073078741 13788.8736 203 -154.1373333314 0.149E-03 0.2211020181 0.0073084072 13820.2061 205 -154.1373239359 0.148E-03 0.2210076719 0.0073079523 13831.5805 207 -154.1373200443 0.146E-03 0.2209782132 0.0073074219 13851.4701 208 -154.1373053378 0.147E-03 0.2208941284 0.0073047216 13880.8978 210 -154.1373003325 0.145E-03 0.2208665736 0.0073038425 13882.2645 213 -154.1373373603 0.144E-03 0.2210882927 0.0073102652 13959.2994 214 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237 -154.1372648405 0.136E-03 0.2207376292 0.0072957924 14551.3605 244 -154.1372836399 0.132E-03 0.2208696139 0.0072983098 14562.4064 245 -154.1372979121 0.133E-03 0.2209569163 0.0073007588 14571.4006 247 -154.1372984053 0.132E-03 0.2209665387 0.0073004958 14614.9736 250 -154.1372937402 0.132E-03 0.2209361023 0.0072998132 14664.1081 251 -154.1372861246 0.132E-03 0.2208822751 0.0072987462 14684.7564 252 -154.1372994497 0.132E-03 0.2209582223 0.0073011312 14704.5067 253 -154.1373027244 0.131E-03 0.2209709723 0.0073018935 14736.1625 254 -154.1373069407 0.131E-03 0.2209876782 0.0073028694 14747.5795 255 -154.1373087431 0.130E-03 0.2209944123 0.0073033136 14764.2702 256 -154.1373223861 0.131E-03 0.2210671728 0.0073058160 14777.6008 257 -154.1373133298 0.129E-03 0.2210111177 0.0073042610 14802.0486 258 -154.1373221796 0.129E-03 0.2210717682 0.0073055889 14833.0434 259 -154.1373100882 0.129E-03 0.2210037075 0.0073033683 14868.9365 263 -154.1372798979 0.128E-03 0.2207983269 0.0072987767 14988.0382 267 -154.1372315777 0.127E-03 0.2205032501 0.0072906262 15010.0515 268 -154.1372364330 0.126E-03 0.2205447759 0.0072910454 15055.7781 271 -154.1372343330 0.125E-03 0.2205424675 0.0072903340 15091.6734 272 -154.1372340629 0.125E-03 0.2205309285 0.0072904752 15134.8824 275 -154.1372325770 0.125E-03 0.2205386112 0.0072897878 15146.9086 276 -154.1372280966 0.124E-03 0.2205172522 0.0072888806 15191.5567 277 -154.1372184152 0.124E-03 0.2204516526 0.0072874180 15195.4728 279 -154.1372114489 0.125E-03 0.2204104529 0.0072862266 15224.8235 281 -154.1372209343 0.124E-03 0.2204703584 0.0072877496 15231.6011 283 -154.1372350860 0.124E-03 0.2205448322 0.0072903952 15232.7413 284 -154.1372317056 0.124E-03 0.2205249326 0.0072898184 15310.5035 287 -154.1372309032 0.122E-03 0.2204844710 0.0072906328 15386.8687 292 -154.1372258446 0.121E-03 0.2204456892 0.0072901837 15433.0781 294 -154.1372252969 0.120E-03 0.2204432593 0.0072901571 15474.8799 296 -154.1372169575 0.119E-03 0.2203823128 0.0072889529 15488.6895 297 -154.1372136655 0.119E-03 0.2203569201 0.0072885045 15523.2831 299 -154.1372202669 0.118E-03 0.2203799667 0.0072901291 15631.7362 305 -154.1372014312 0.116E-03 0.2202596425 0.0072871328 15699.3598 308 -154.1372120028 0.115E-03 0.2203277154 0.0072888260 15710.2550 310 -154.1372228905 0.115E-03 0.2203813239 0.0072910220 15721.6243 311 -154.1372249247 0.115E-03 0.2203936681 0.0072913406 15756.8218 312 -154.1372297452 0.114E-03 0.2204262349 0.0072921463 15765.6707 316 -154.1372372921 0.114E-03 0.2204651188 0.0072935690 15844.2199 320 -154.1372424233 0.113E-03 0.2205078803 0.0072941510 15892.1696 322 -154.1372531333 0.113E-03 0.2205820445 0.0072957338 15981.6645 328 -154.1372733504 0.112E-03 0.2207062978 0.0072991883 15997.5584 329 -154.1372614112 0.113E-03 0.2206343682 0.0072971610 16011.1458 333 -154.1372805363 0.112E-03 0.2207451108 0.0073004333 16065.1758 335 -154.1372803195 0.111E-03 0.2207412432 0.0073004876 16066.7566 339 -154.1372635648 0.111E-03 0.2206428033 0.0072976221 16074.4220 340 -154.1372704821 0.110E-03 0.2206910270 0.0072986730 16087.0990 342 -154.1372514625 0.111E-03 0.2205660108 0.0072956977 16129.3545 343 -154.1372495749 0.110E-03 0.2205537339 0.0072953408 16149.2480 344 -154.1372447940 0.110E-03 0.2205289664 0.0072944141 16198.5517 348 -154.1372531243 0.110E-03 0.2205944830 0.0072954285 16204.2449 350 -154.1372382740 0.109E-03 0.2205079155 0.0072928549 16245.7852 351 -154.1372390091 0.109E-03 0.2205080114 0.0072931830 16257.8853 352 -154.1372431193 0.109E-03 0.2205263012 0.0072940155 16269.4005 353 -154.1372396682 0.108E-03 0.2204970720 0.0072936239 16306.4310 356 -154.1372378779 0.108E-03 0.2204780963 0.0072934903 16314.5722 357 -154.1372394333 0.107E-03 0.2204837823 0.0072939069 16369.3204 360 -154.1372354135 0.107E-03 0.2204666544 0.0072930677 16377.6885 361 -154.1372431420 0.107E-03 0.2205197705 0.0072941876 16451.5646 362 -154.1372458860 0.107E-03 0.2205461202 0.0072944325 16470.9137 369 -154.1372626145 0.105E-03 0.2206429709 0.0072973726 16498.1022 371 -154.1372626275 0.105E-03 0.2206499751 0.0072971909 16592.1724 375 -154.1372425035 0.104E-03 0.2205244430 0.0072939190 16674.4180 383 -154.1372405913 0.104E-03 0.2204964613 0.0072941219 16679.7035 384 -154.1372440079 0.104E-03 0.2205168780 0.0072946960 16682.8725 385 -154.1372367041 0.104E-03 0.2204647175 0.0072936896 16731.4528 386 -154.1372330245 0.104E-03 0.2204417495 0.0072930529 16763.3514 387 -154.1372320042 0.103E-03 0.2204290834 0.0072930733 16789.6603 388 -154.1372307281 0.103E-03 0.2204223399 0.0072928039 16794.3274 390 -154.1372418448 0.103E-03 0.2204879240 0.0072946922 16834.1319 392 -154.1372517154 0.103E-03 0.2205573051 0.0072961097 16841.9387 394 -154.1372393456 0.102E-03 0.2204831893 0.0072939636 16867.1196 395 -154.1372341756 0.101E-03 0.2204556070 0.0072929729 16887.7189 398 -154.1372518827 0.102E-03 0.2205585724 0.0072961478 16891.5316 400 -154.1372437162 0.102E-03 0.2205051186 0.0072948832 16898.3557 401 -154.1372372545 0.102E-03 0.2204655400 0.0072937770 16900.0324 402 -154.1372352934 0.101E-03 0.2204553596 0.0072933795 16956.3187 404 -154.1372333473 0.101E-03 0.2204408764 0.0072931600 16962.9403 405 -154.1372350139 0.101E-03 0.2204477658 0.0072935252 17061.9112 407 -154.1372268886 0.100E-03 0.2204013992 0.0072920272 17066.2334 415 -154.1372043928 0.100E-03 0.2202633132 0.0072881984 17107.3615 420 -154.1372154237 0.994E-04 0.2203262250 0.0072901752 17119.5465 421 -154.1372084565 0.994E-04 0.2202865599 0.0072889384 17140.2416 422 -154.1372050487 0.992E-04 0.2202724074 0.0072881975 17174.3460 423 -154.1372125441 0.984E-04 0.2202973357 0.0072901246 17194.2671 425 -154.1372174876 0.980E-04 0.2203264862 0.0072909759 17221.7056 431 -154.1372130438 0.970E-04 0.2203133129 0.0072899217 17243.3605 432 -154.1372068018 0.970E-04 0.2202760422 0.0072888337 17290.7916 437 -154.1371927480 0.963E-04 0.2202063435 0.0072860483 17312.5914 439 -154.1371974233 0.959E-04 0.2202200682 0.0072872298 17325.2729 440 -154.1371914805 0.959E-04 0.2201856195 0.0072861638 17348.5296 442 -154.1372033189 0.959E-04 0.2202463229 0.0072884974 17379.8755 444 -154.1372061400 0.955E-04 0.2202532044 0.0072892565 17388.2408 446 -154.1372084899 0.951E-04 0.2202593481 0.0072898542 17401.9205 449 -154.1372127512 0.946E-04 0.2202705578 0.0072911083 17428.5685 452 -154.1371992667 0.946E-04 0.2202128809 0.0072880412 17436.4719 453 -154.1372056716 0.946E-04 0.2202459717 0.0072892484 17470.7605 454 -154.1372071397 0.944E-04 0.2202673127 0.0072891948 17504.1527 455 -154.1372130056 0.944E-04 0.2203020570 0.0072902254 17515.3630 460 -154.1372065365 0.948E-04 0.2202476987 0.0072895100 17535.1578 463 -154.1372016872 0.943E-04 0.2202183842 0.0072887239 17588.3393 472 -154.1372022819 0.929E-04 0.2202218060 0.0072888181 17600.0749 473 -154.1372035860 0.927E-04 0.2202300975 0.0072890325 17635.8890 474 -154.1372023613 0.925E-04 0.2202235896 0.0072887820 17645.1145 475 -154.1371959665 0.925E-04 0.2201855762 0.0072876734 17665.8354 479 -154.1372042145 0.924E-04 0.2202456442 0.0072888208 17676.9305 482 -154.1372060688 0.921E-04 0.2202553600 0.0072891685 17694.9289 483 -154.1372164780 0.925E-04 0.2203213436 0.0072908495 17709.6115 484 -154.1372261008 0.928E-04 0.2203754455 0.0072925932 17745.5686 489 -154.1372222862 0.919E-04 0.2203637497 0.0072916700 17810.2171 492 -154.1372230895 0.916E-04 0.2203687015 0.0072918172 17836.8308 496 -154.1372143025 0.911E-04 0.2203176959 0.0072902301 17858.9555 497 -154.1372126919 0.909E-04 0.2203094224 0.0072899099 17871.6900 502 -154.1372223039 0.902E-04 0.2203738763 0.0072913350 17915.7222 511 -154.1372256685 0.892E-04 0.2203760022 0.0072924369 17951.1134 513 -154.1372254510 0.888E-04 0.2203737821 0.0072924601 17970.6674 516 -154.1372248665 0.890E-04 0.2203747328 0.0072922514 17981.3831 520 -154.1372290616 0.884E-04 0.2203981655 0.0072930219 17988.0356 521 -154.1372273554 0.883E-04 0.2203916626 0.0072926541 18002.3465 525 -154.1372269398 0.876E-04 0.2203800922 0.0072928973 18043.1328 531 -154.1372348633 0.878E-04 0.2204286234 0.0072943006 18109.5744 537 -154.1372163363 0.874E-04 0.2203119708 0.0072912513 18117.7966 539 -154.1372199735 0.871E-04 0.2203348774 0.0072918463 18161.6684 542 -154.1372153718 0.867E-04 0.2203084842 0.0072909794 18169.1575 544 -154.1372198662 0.866E-04 0.2203376695 0.0072917115 18212.6505 545 -154.1372174402 0.865E-04 0.2203159013 0.0072914419 18223.5684 550 -154.1371931272 0.860E-04 0.2201826046 0.0072868881 18241.5283 553 -154.1371943633 0.855E-04 0.2201894639 0.0072871264 18269.3494 556 -154.1371983612 0.853E-04 0.2202141368 0.0072877515 18274.9094 557 -154.1371995557 0.851E-04 0.2202233810 0.0072878815 18330.5665 559 -154.1371943867 0.849E-04 0.2201857061 0.0072872091 18346.3397 562 -154.1371922017 0.848E-04 0.2201899065 0.0072863800 18375.5475 564 -154.1371852844 0.847E-04 0.2201500832 0.0072851685 18423.8965 569 -154.1371894676 0.842E-04 0.2201807303 0.0072857217 18440.8928 570 -154.1371906697 0.840E-04 0.2201880934 0.0072859321 18502.3600 578 -154.1371909518 0.840E-04 0.2201968569 0.0072858686 18513.5925 579 -154.1371976940 0.841E-04 0.2202370795 0.0072869971 18583.4395 586 -154.1372191909 0.842E-04 0.2203496124 0.0072910639 18628.7514 591 -154.1372273682 0.843E-04 0.2204070809 0.0072922759 18654.1081 593 -154.1372414574 0.838E-04 0.2204731823 0.0072952227 18737.4166 606 -154.1372247218 0.826E-04 0.2203795193 0.0072921509 18749.8676 608 -154.1372194163 0.824E-04 0.2203500838 0.0072911649 18772.6757 612 -154.1372281940 0.822E-04 0.2204032387 0.0072926133 18801.3935 614 -154.1372252340 0.820E-04 0.2203822376 0.0072921942 18811.6246 616 -154.1372210644 0.819E-04 0.2203517273 0.0072916233 18841.4596 618 -154.1372181056 0.816E-04 0.2203416421 0.0072909189 18846.4399 622 -154.1372205329 0.812E-04 0.2203433725 0.0072916605 18883.9394 625 -154.1372168893 0.810E-04 0.2203256325 0.0072908782 18896.3470 626 -154.1372192719 0.809E-04 0.2203395498 0.0072912865 18898.4034 627 -154.1372210687 0.808E-04 0.2203500726 0.0072916251 18951.6484 637 -154.1372114810 0.804E-04 0.2202933395 0.0072899272 18960.2826 638 -154.1371935791 0.798E-04 0.2201853140 0.0072867813 18988.5976 639 -154.1371923100 0.797E-04 0.2201776340 0.0072865818 18989.6030 640 -154.1371937745 0.796E-04 0.2201901601 0.0072867423 19026.6395 642 -154.1371888058 0.794E-04 0.2201602801 0.0072859012 19044.9224 645 -154.1371894427 0.791E-04 0.2201704289 0.0072858653 19115.4355 657 -154.1371944900 0.779E-04 0.2202077977 0.0072866179 19133.3041 658 -154.1371966468 0.778E-04 0.2202220274 0.0072869677 19262.1620 ========== ================= =========== =============== =============== ================= n_d = 72511399 Using pt2-matching weight in selection # PT2 weight 0.6024435 1.659907 # Total weight 0.6024435 1.707948 .. >>>>> [ RES MEM : 40.258488 GB ] [ VIRT MEM : 45.779106 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264291.939773 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 50768012 .. >>>>> [ RES MEM : 40.258488 GB ] [ VIRT MEM : 45.779106 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264292.051067 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 50768012 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 0.6238070 1.603060 # Total weight 0.6238070 1.649456 * Correlation ratio 0.9398982504660316 Summary at N_det = 51273302 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.15977240 -154.09824363 # Excit. (au) 0.00000000 0.06152877 # Excit. (eV) 0.00000000 1.67428380 # PT2 -0.03606876 0.00007037 -0.03895420 0.00007673 # rPT2 -0.03583366 0.00006991 -0.03867239 0.00007618 # # E+PT2 -154.19584116 0.00007037 -154.13719783 0.00007673 # E+rPT2 -154.19560605 0.00006991 -154.13691601 0.00007618 # Excit. (au) 0.00000000 0.00009952 0.05864333 0.00010411 # Excit. (eV) 0.00000000 0.00270803 1.59576702 0.00283310 # ============ ============================= ============================= N_det = 51273302 N_states = 2 N_sop = 2028674 * State 1 < S^2 > = 5.242290648284225E-012 E = -154.159772396924 Variance = 0.208653503183223 PT norm = 8.100046463636221E-002 PT2 = -3.606876454556772E-002 rPT2 = -3.583365722327958E-002 E+PT2 = -154.195841161470 +/- 7.037012276069307E-005 E+rPT2 = -154.195606054148 +/- 6.991142861522400E-005 * State 2 < S^2 > = 1.648679045706355E-010 E = -154.098243625617 Variance = 0.220232726264761 PT norm = 8.536522072444065E-002 PT2 = -3.895420198721915E-002 rPT2 = -3.867238775456031E-002 E+PT2 = -154.137197827604 +/- 7.673231938508095E-005 E+rPT2 = -154.136916013371 +/- 7.617719930548761E-005 ----- Variational Energy difference (au | eV) Delta E = 6.152877130736556E-002 1.67428380089706 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.864333386571412E-002 1.59576701818860 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.869004077609929E-002 1.59703797845298 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.247784372581 Vee = 149.357380327414 Vecp = 0.000000000000000E+000 T = 154.280812041198 State 2 --------- Vnn = 99.4498196070447 Ven = -556.971741291589 Vee = 149.205027348372 Vecp = 0.000000000000000E+000 T = 154.218650710556 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0449 -154.20091767 -0.0525 -154.20058985 -0.0584 -154.20080227 -0.0660 -154.20116155 -0.0810 -154.20385971 -0.0966 -154.21178482 -0.1195 -154.21440052 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0487 -154.14194293 0.05897473 1.60478487 -0.0569 -154.14206446 0.05852539 1.59255748 -0.0641 -154.14164393 0.05915833 1.60978089 -0.0740 -154.14132198 0.05983957 1.62831838 -0.0728 -154.15332870 0.05053102 1.37501949 -0.0787 -154.16013458 0.05165024 1.40547507 -0.0923 -154.16059036 0.05381016 1.46424964 =========== =================== =================== =================== * Number of unique beta determinants 4114410 * Number of unique alpha determinants 4114410 .. >>>>> [ RES MEM : 64.493908 GB ] [ VIRT MEM : 77.617008 GB ] <<<<< .. .. >>>>> [ WALL TIME: 314098.208061 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 122037711 * Number of threads for diagonalization 72 * Memory(Gb) 101.2613119743764 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1521343843 0.008802 0.729E-02 -154.0906654254 0.008984 0.782E-02 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 104.504452 GB ] [ VIRT MEM : 144.903156 GB ] <<<<< .. .. >>>>> [ WALL TIME: 363560.868613 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 63.588112 GB ] [ VIRT MEM : 76.707336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 363565.007776 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -154.1521343842839 * S^2 of state 1 0.8802143089669113E-02 * Energy of state 2 -154.0906654254167 * S^2 of state 2 0.8984143831331276E-02 * Saved determinants 122037711 Wall time: 101:30:08