Date: 24/01/2021 04:15:29 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : CBD_D2h Task server running : tcp://172.28.1.60:41279 * mo_num 80 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019215 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000890 s ] [ CPU TIME: 0.125328 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019215 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.002111 s ] [ CPU TIME: 0.189096 s ] <<<<< .. * N_int 2 MO map initialized: 5250420 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019413 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.004647 s ] [ CPU TIME: 0.334083 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019413 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.005546 s ] [ CPU TIME: 0.387835 s ] <<<<< .. AO map initialized : 6374235 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.024012 s ] [ CPU TIME: 1.515193 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019657 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.026466 s ] [ CPU TIME: 1.667890 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019684 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.029592 s ] [ CPU TIME: 1.855284 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.044385 s ] [ CPU TIME: 2.801252 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.058852 s ] [ CPU TIME: 3.778815 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.059471 s ] [ CPU TIME: 3.821362 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.021347 GB ] [ VIRT MEM : 5.068996 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.114645 s ] [ CPU TIME: 5.466638 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.021496 GB ] [ VIRT MEM : 5.068996 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.117181 s ] [ CPU TIME: 5.618969 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.021515 GB ] [ VIRT MEM : 5.068996 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.119745 s ] [ CPU TIME: 5.788766 s ] <<<<< .. .. >>>>> [ RES MEM : 0.021519 GB ] [ VIRT MEM : 5.068996 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.122184 s ] [ CPU TIME: 5.950622 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 -0.782486 -0.672080 0.000000 C 6.000000 0.782486 -0.672080 0.000000 C 6.000000 -0.782486 0.672080 0.000000 C 6.000000 0.782486 0.672080 0.000000 H 1.000000 -1.542278 -1.434041 0.000000 H 1.000000 1.542278 -1.434041 0.000000 H 1.000000 -1.542278 1.434041 0.000000 H 1.000000 1.542278 1.434041 0.000000 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 36.0937938690186 MB Number of AO integrals : 3172943 cpu time : 94.2081370000000 s wall time : 1.61110711097717 s ( x 58.4741612510546 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.072880 GB ] [ VIRT MEM : 5.168766 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.725497 s ] [ CPU TIME: 101.200288 s ] <<<<< .. Buffers : 17.57608 MB / core 50.00000 % in 3.61529898643494 s 99.9669570922852 MB Molecular integrals provided: Size of MO map 99.9359436035156 MB Number of MO integrals: 5230966 cpu time : 288.393602000000 s wall time : 4.35205912590027 s ( x 66.2660119398867 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.657906 GB ] [ VIRT MEM : 5.839062 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.028168 s ] [ CPU TIME: 386.820251 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.657906 GB ] [ VIRT MEM : 5.839062 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.029172 s ] [ CPU TIME: 386.891809 s ] <<<<< .. * Number of determinants 1321 * Dimension of the psi arrays 100000 Read psi_coef 1321 2 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.659534 GB ] [ VIRT MEM : 5.839062 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.039572 s ] [ CPU TIME: 387.489102 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.659534 GB ] [ VIRT MEM : 5.839062 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.040168 s ] [ CPU TIME: 387.531923 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.662556 GB ] [ VIRT MEM : 5.842049 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.070795 s ] [ CPU TIME: 389.399472 s ] <<<<< .. .. >>>>> [ RES MEM : 0.662643 GB ] [ VIRT MEM : 5.842049 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.125196 s ] [ CPU TIME: 393.214230 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 0.662643 GB ] [ VIRT MEM : 5.842049 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.125820 s ] [ CPU TIME: 393.258941 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 0.662643 GB ] [ VIRT MEM : 5.845036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.127019 s ] [ CPU TIME: 393.340985 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 0.685925 GB ] [ VIRT MEM : 5.871437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.131130 s ] [ CPU TIME: 393.617383 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 0.685925 GB ] [ VIRT MEM : 5.871437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.131717 s ] [ CPU TIME: 393.659147 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.685925 GB ] [ VIRT MEM : 5.871437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.132767 s ] [ CPU TIME: 393.732716 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.685925 GB ] [ VIRT MEM : 5.871437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.133361 s ] [ CPU TIME: 393.774587 s ] <<<<< .. * Number of unique alpha determinants 661 * Number of unique beta determinants 661 .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.686420 GB ] [ VIRT MEM : 5.881920 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.136403 s ] [ CPU TIME: 393.986822 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.686420 GB ] [ VIRT MEM : 5.881920 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.137406 s ] [ CPU TIME: 394.057506 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.688778 GB ] [ VIRT MEM : 5.948139 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.156988 s ] [ CPU TIME: 394.864552 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.688778 GB ] [ VIRT MEM : 5.948139 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.157614 s ] [ CPU TIME: 394.908618 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.689594 GB ] [ VIRT MEM : 5.948139 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.160058 s ] [ CPU TIME: 395.076099 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.689594 GB ] [ VIRT MEM : 5.948139 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.161643 s ] [ CPU TIME: 395.184408 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 1.085415 GB ] [ VIRT MEM : 7.830791 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.619171 s ] [ CPU TIME: 427.847673 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 1.085415 GB ] [ VIRT MEM : 7.830791 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.619805 s ] [ CPU TIME: 427.893740 s ] <<<<< .. .. >>>>> [ RES MEM : 1.085415 GB ] [ VIRT MEM : 7.830791 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.620444 s ] [ CPU TIME: 427.939243 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.085415 GB ] [ VIRT MEM : 7.830791 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.621537 s ] [ CPU TIME: 428.016947 s ] <<<<< .. .. >>>>> [ RES MEM : 1.085415 GB ] [ VIRT MEM : 7.830791 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.621807 s ] [ CPU TIME: 428.036744 s ] <<<<< .. * Nuclear repulsion energy 98.83857178004062 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.085415 GB ] [ VIRT MEM : 7.830791 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.622459 s ] [ CPU TIME: 428.082851 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 1.091305 GB ] [ VIRT MEM : 7.835278 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.631128 s ] [ CPU TIME: 428.702941 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 1.091305 GB ] [ VIRT MEM : 7.835278 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.631731 s ] [ CPU TIME: 428.746549 s ] <<<<< .. * Target maximum memory (GB) 170 * Number of occupation patterns 661 .. >>>>> [ RES MEM : 1.091549 GB ] [ VIRT MEM : 7.835278 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.632683 s ] [ CPU TIME: 428.806026 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.091549 GB ] [ VIRT MEM : 7.835278 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.633317 s ] [ CPU TIME: 428.851285 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 1.091549 GB ] [ VIRT MEM : 7.835278 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.634394 s ] [ CPU TIME: 428.927996 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 1.091785 GB ] [ VIRT MEM : 7.835285 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.635051 s ] [ CPU TIME: 428.974918 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.091785 GB ] [ VIRT MEM : 7.835285 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.636024 s ] [ CPU TIME: 429.044177 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.091785 GB ] [ VIRT MEM : 7.835285 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.636644 s ] [ CPU TIME: 429.088754 s ] <<<<< .. .. >>>>> [ RES MEM : 1.091785 GB ] [ VIRT MEM : 7.835285 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.636919 s ] [ CPU TIME: 429.108712 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 -153.6467075502 0.000000 0.174E-14 -153.5478097747 0.000000 0.151E-10 2 -153.6467075502 0.000000 0.633E-15 -153.5478097747 0.000000 0.345E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 1.094501 GB ] [ VIRT MEM : 7.839596 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.675619 s ] [ CPU TIME: 431.865394 s ] <<<<< .. .. >>>>> [ RES MEM : 1.094501 GB ] [ VIRT MEM : 7.839596 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.676448 s ] [ CPU TIME: 431.923851 s ] <<<<< .. * Energy of state 1 -153.6467075501969 * S^2 of state 1 0.1013447541363611E-14 * Energy of state 2 -153.5478097747166 * S^2 of state 2 0.3452418606017683E-10 * Saved determinants 1321 -------------------------------------------------------------------------------- .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.094776 GB ] [ VIRT MEM : 7.839825 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.834300 s ] [ CPU TIME: 442.210050 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 1.000000 # Total weight 1.000000 2.048585 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.094776 GB ] [ VIRT MEM : 7.839825 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.835184 s ] [ CPU TIME: 442.273398 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 1.094776 GB ] [ VIRT MEM : 7.839840 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.836416 s ] [ CPU TIME: 442.361728 s ] <<<<< .. .. >>>>> [ RES MEM : 1.094776 GB ] [ VIRT MEM : 7.839840 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.836708 s ] [ CPU TIME: 442.383088 s ] <<<<< .. * Number of generators 421 .. >>>>> [ RES MEM : 1.094776 GB ] [ VIRT MEM : 7.839840 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.837003 s ] [ CPU TIME: 442.403400 s ] <<<<< .. * Number of selectors 421 * Number of comb teeth 1 * Number of core MOs 4 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.6467075501969 * PT2 Energy denominator -153.5478097747166 .. >>>>> [ RES MEM : 1.099804 GB ] [ VIRT MEM : 7.848812 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.844618 s ] [ CPU TIME: 442.950326 s ] <<<<< .. * Number of generators 205 .. >>>>> [ RES MEM : 1.099804 GB ] [ VIRT MEM : 7.848812 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.844961 s ] [ CPU TIME: 442.974191 s ] <<<<< .. * Number of selectors 205 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 205 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2136620264500379E-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 : 1.102463 GB ] [ VIRT MEM : 7.854729 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.885142 s ] [ CPU TIME: 445.219151 s ] <<<<< .. 3 -154.2324378406 0.138 1.3861899576 0.3368645343 1.8980 204 -154.3511150594 0.00 1.5749098971 0.4356991660 1.9347 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.114040 GB ] [ VIRT MEM : 7.885979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.804306 s ] [ CPU TIME: 509.999948 s ] <<<<< .. * Number of generators 216 .. >>>>> [ RES MEM : 1.114040 GB ] [ VIRT MEM : 7.885979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.804585 s ] [ CPU TIME: 510.018915 s ] <<<<< .. * Number of selectors 216 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 216 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2136674642562866E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 215 -154.2234702601 0.00 1.5580229184 0.3528154165 0.7806 ========== ================= =========== =============== =============== ================= n_d = 1868 Using pt2-matching weight in selection # PT2 weight 1.000000 1.000000 # Total weight 1.000000 2.048585 .. >>>>> [ RES MEM : 1.116020 GB ] [ VIRT MEM : 7.887470 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.607150 s ] [ CPU TIME: 564.982380 s ] <<<<< .. * Number of generators 421 .. >>>>> [ RES MEM : 1.116020 GB ] [ VIRT MEM : 7.887470 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.607436 s ] [ CPU TIME: 565.003302 s ] <<<<< .. * Number of selectors 421 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 0.9650316 1.036236 # Total weight 0.9650316 2.122816 * Correlation ratio 0.9809561477741812E-03 Summary at N_det = 1321 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.64670755 -153.54780977 # Excit. (au) 0.00000000 0.09889778 # Excit. (eV) 0.00000000 2.69114660 # PT2 -0.70440751 0.00000000 -0.67566049 0.00000000 # rPT2 -0.49063726 0.00000000 -0.49944765 0.00000000 # # E+PT2 -154.35111506 0.00000000 -154.22347026 0.00000000 # E+rPT2 -154.13734481 0.00000000 -154.04725743 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.12764480 0.00000000 # Excit. (eV) 0.00000000 0.00000000 3.47339326 0.00000000 # ============ ============================= ============================= N_det = 1321 N_states = 2 N_sop = 661 * State 1 < S^2 > = 1.013447541363611E-015 E = -153.646707550197 Variance = 1.57490989713390 PT norm = 0.660075121483130 PT2 = -0.704407509181850 rPT2 = -0.490637262919031 E+PT2 = -154.351115059379 +/- 0.000000000000000E+000 E+rPT2 = -154.137344813116 +/- 0.000000000000000E+000 * State 2 < S^2 > = 3.452418606017683E-011 E = -153.547809774717 Variance = 1.55802291840330 PT norm = 0.593982673532093 PT2 = -0.675660485348383 rPT2 = -0.499447653485691 E+PT2 = -154.223470260065 +/- 0.000000000000000E+000 E+rPT2 = -154.047257428202 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 9.889777548033862E-002 2.69114659553852 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.127644799313805 3.47339326332812 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 9.008738491365875E-002 2.45140356326375 .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.116020 GB ] [ VIRT MEM : 7.887470 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.611022 s ] [ CPU TIME: 565.252761 s ] <<<<< .. Energy components ================= Vnn : Nucleus-Nucleus potential energy Ven : Electron-Nucleus potential energy Vee : Electron-Electron potential energy Vecp : Potential energy of the pseudo-potentials T : Electronic kinetic energy State 1 --------- Vnn = 98.8385717800406 Ven = -555.023301669012 Vee = 149.092759751930 Vecp = 0.000000000000000E+000 T = 153.445262586844 State 2 --------- Vnn = 98.8385717800406 Ven = -554.807166283545 Vee = 148.842930388070 Vecp = 0.000000000000000E+000 T = 153.577854340717 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.123749 GB ] [ VIRT MEM : 7.887470 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.658091 s ] [ CPU TIME: 568.526261 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.123749 GB ] [ VIRT MEM : 7.887470 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.661136 s ] [ CPU TIME: 568.726400 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.123749 GB ] [ VIRT MEM : 7.887470 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.678266 s ] [ CPU TIME: 569.899989 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.123749 GB ] [ VIRT MEM : 7.887470 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.692821 s ] [ CPU TIME: 570.876495 s ] <<<<< .. * Number of unique alpha determinants 1048 * Number of unique beta determinants 1048 .. >>>>> [ RES MEM : 1.125126 GB ] [ VIRT MEM : 7.887470 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.721655 s ] [ CPU TIME: 572.912195 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 3198 * Number of threads for diagonalization 72 * Memory(Gb) 0.7461730390787125E-02 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.6468501298 0.000115 0.264E+00 -153.5478893406 0.000071 0.169E+00 2 -153.8283903365 0.000347 0.951E-02 -153.7097750303 0.000064 0.921E-02 3 -153.8376526078 0.000078 0.483E-03 -153.7161147125 0.000009 0.421E-03 4 -153.8382182566 0.000009 0.605E-04 -153.7166019786 0.000006 0.686E-04 5 -153.8383002312 0.000001 0.835E-05 -153.7166754508 0.000004 0.107E-04 6 -153.8383123318 0.000000 0.778E-06 -153.7166876368 0.000001 0.168E-05 7 -153.8383133947 0.000000 0.106E-06 -153.7166891270 0.000000 0.206E-06 8 -153.8383135438 0.000000 0.186E-07 -153.7166894071 0.000000 0.516E-07 9 -153.8383135725 0.000000 0.239E-08 -153.7166894965 0.000000 0.161E-07 10 -153.8383135760 0.000000 0.378E-09 -153.7166895159 0.000000 0.244E-08 11 -153.8383135766 0.000000 0.836E-10 -153.7166895191 0.000000 0.427E-09 12 -153.8383135767 0.000000 0.132E-10 -153.7166895197 0.000000 0.984E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 1.134129 GB ] [ VIRT MEM : 8.031921 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.981741 s ] [ CPU TIME: 591.522118 s ] <<<<< .. .. >>>>> [ RES MEM : 1.134129 GB ] [ VIRT MEM : 8.031921 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.982098 s ] [ CPU TIME: 591.547504 s ] <<<<< .. * Energy of state 1 -153.8383135767335 * S^2 of state 1 0.4841135102314497E-10 * Energy of state 2 -153.7166895197064 * S^2 of state 2 0.7412085754251708E-10 * Saved determinants 3198 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.9650316 1.036236 # Total weight 0.9650316 2.030772 .. >>>>> [ RES MEM : 1.134407 GB ] [ VIRT MEM : 8.031925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.286944 s ] [ CPU TIME: 610.839695 s ] <<<<< .. * Number of generators 2278 .. >>>>> [ RES MEM : 1.134407 GB ] [ VIRT MEM : 8.031925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.287285 s ] [ CPU TIME: 610.864341 s ] <<<<< .. * Number of selectors 2278 * Number of comb teeth 62 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8383135767335 * PT2 Energy denominator -153.7166895197064 .. >>>>> [ RES MEM : 1.134407 GB ] [ VIRT MEM : 8.031925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.298656 s ] [ CPU TIME: 611.655558 s ] <<<<< .. * Number of generators 762 .. >>>>> [ RES MEM : 1.134407 GB ] [ VIRT MEM : 8.031925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.298932 s ] [ CPU TIME: 611.675477 s ] <<<<< .. * Number of selectors 762 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 762 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4192723982036114E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1072505399 0.106 0.8449379215 0.0937965610 3.2528 753 -154.2223094081 0.00 1.1835278007 0.1359887992 3.3799 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.182034 GB ] [ VIRT MEM : 8.063759 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.701861 s ] [ CPU TIME: 849.123749 s ] <<<<< .. * Number of generators 1520 .. >>>>> [ RES MEM : 1.182034 GB ] [ VIRT MEM : 8.063759 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.702246 s ] [ CPU TIME: 849.152054 s ] <<<<< .. * Number of selectors 1520 * Number of comb teeth 44 * pt2_n_tasks_max 1 * Number of tasks 1520 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4196599274873734E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1071282902 0.493E-03 1.1816704986 0.1415082509 1.1302 ========== ================= =========== =============== =============== ================= n_d = 4522 Using pt2-matching weight in selection # PT2 weight 0.9650316 1.036236 # Total weight 0.9650316 2.030772 .. >>>>> [ RES MEM : 1.182400 GB ] [ VIRT MEM : 8.063801 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.080661 s ] [ CPU TIME: 944.874902 s ] <<<<< .. * Number of generators 2278 .. >>>>> [ RES MEM : 1.182400 GB ] [ VIRT MEM : 8.063801 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.080955 s ] [ CPU TIME: 944.896385 s ] <<<<< .. * Number of selectors 2278 * Number of comb teeth 62 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 0.9437192 1.059637 # Total weight 0.9437192 2.076633 * Correlation ratio 0.3623507470210564 Summary at N_det = 3198 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.83831358 -153.71668952 # Excit. (au) 0.00000000 0.12162406 # Excit. (eV) 0.00000000 3.30956046 # PT2 -0.38399583 0.00000000 -0.39017315 0.00033008 # rPT2 -0.33802783 0.00000000 -0.34182347 0.00028918 # # E+PT2 -154.22230941 0.00000000 -154.10686267 0.00033008 # E+rPT2 -154.17634141 0.00000000 -154.05851299 0.00028918 # Excit. (au) 0.00000000 0.00000000 0.11544673 0.00033008 # Excit. (eV) 0.00000000 0.00000000 3.14146686 0.00898189 # ============ ============================= ============================= N_det = 3198 N_states = 2 N_sop = 997 * State 1 < S^2 > = 4.841135102314497E-011 E = -153.838313576734 Variance = 1.18352780074749 PT norm = 0.368766591697114 PT2 = -0.383995831346980 rPT2 = -0.338027832346287 E+PT2 = -154.222309408081 +/- 0.000000000000000E+000 E+rPT2 = -154.176341409080 +/- 0.000000000000000E+000 * State 2 < S^2 > = 7.412085754251708E-011 E = -153.716689519706 Variance = 1.18045568982138 PT norm = 0.376093558170361 PT2 = -0.390173154907072 rPT2 = -0.341823468051367 E+PT2 = -154.106862674613 +/- 3.300783909562652E-004 E+rPT2 = -154.058512987758 +/- 2.891755593804448E-004 ----- Variational Energy difference (au | eV) Delta E = 0.121624057027134 3.30956045689040 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.115446733467042 3.14146685531504 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.117828421322059 3.20627590821371 Energy components ================= State 1 --------- Vnn = 98.8385717800406 Ven = -555.933056871482 Vee = 149.320094866596 Vecp = 0.000000000000000E+000 T = 153.936076648112 State 2 --------- Vnn = 98.8385717800406 Ven = -555.091572649308 Vee = 148.749895080917 Vecp = 0.000000000000000E+000 T = 153.786416268644 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4906 -154.26271834 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.4994 -154.08292177 0.17979657 4.89251588 =========== =================== =================== =================== * Number of unique alpha determinants 1910 * Number of unique beta determinants 1910 .. >>>>> [ RES MEM : 1.182907 GB ] [ VIRT MEM : 8.063801 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.168662 s ] [ CPU TIME: 951.082944 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 7721 * Number of threads for diagonalization 72 * Memory(Gb) 0.1600662991404533E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.8383278188 0.000011 0.361E-01 -153.7167174589 0.000023 0.428E-01 2 -153.9160566585 0.000011 0.323E-02 -153.8026459393 0.000015 0.434E-02 3 -153.9178340732 0.000002 0.300E-03 -153.8046664706 0.000003 0.411E-03 4 -153.9180907196 0.000000 0.931E-05 -153.8049612496 0.000000 0.966E-05 5 -153.9181061820 0.000000 0.707E-06 -153.8049776408 0.000000 0.790E-06 6 -153.9181075330 0.000000 0.109E-06 -153.8049789589 0.000000 0.106E-06 7 -153.9181077558 0.000000 0.170E-07 -153.8049791715 0.000000 0.234E-07 8 -153.9181077894 0.000000 0.315E-08 -153.8049792135 0.000000 0.372E-08 9 -153.9181077947 0.000000 0.413E-09 -153.8049792199 0.000000 0.542E-09 10 -153.9181077954 0.000000 0.530E-10 -153.8049792208 0.000000 0.109E-09 11 -153.9181077955 -0.000000 0.687E-11 -153.8049792210 0.000000 0.190E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 1.194160 GB ] [ VIRT MEM : 8.072456 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.490553 s ] [ CPU TIME: 974.169815 s ] <<<<< .. .. >>>>> [ RES MEM : 1.190041 GB ] [ VIRT MEM : 8.067261 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.491490 s ] [ CPU TIME: 974.237620 s ] <<<<< .. * Energy of state 1 -153.9181077955114 * S^2 of state 1 -0.2574644516838544E-11 * Energy of state 2 -153.8049792210296 * S^2 of state 2 0.1442063464157142E-11 * Saved determinants 7721 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.9437192 1.059637 # Total weight 0.9437192 2.087241 .. >>>>> [ RES MEM : 1.190041 GB ] [ VIRT MEM : 8.067261 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.756134 s ] [ CPU TIME: 987.061669 s ] <<<<< .. * Number of generators 6748 .. >>>>> [ RES MEM : 1.190041 GB ] [ VIRT MEM : 8.067261 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.756432 s ] [ CPU TIME: 987.083923 s ] <<<<< .. * Number of selectors 6748 * Number of comb teeth 85 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.9181077955114 * PT2 Energy denominator -153.8049792210296 .. >>>>> [ RES MEM : 1.189579 GB ] [ VIRT MEM : 8.067257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.768392 s ] [ CPU TIME: 987.940922 s ] <<<<< .. * Number of generators 1848 .. >>>>> [ RES MEM : 1.189579 GB ] [ VIRT MEM : 8.067257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.768672 s ] [ CPU TIME: 987.961737 s ] <<<<< .. * Number of selectors 1848 * Number of comb teeth 62 * pt2_n_tasks_max 1 * Number of tasks 1848 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.9146249651908875E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2064264113 0.527E-03 0.9848948491 0.0916991124 4.1738 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.312336 GB ] [ VIRT MEM : 8.183739 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.181606 s ] [ CPU TIME: 1293.225460 s ] <<<<< .. * Number of generators 4913 .. >>>>> [ RES MEM : 1.312336 GB ] [ VIRT MEM : 8.183739 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.181909 s ] [ CPU TIME: 1293.248290 s ] <<<<< .. * Number of selectors 4913 * Number of comb teeth 74 * pt2_n_tasks_max 1 * Number of tasks 4913 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.9161437120288611E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0865774616 0.233E-03 0.9584726308 0.0900143781 2.4076 ========== ================= =========== =============== =============== ================= n_d = 10919 Using pt2-matching weight in selection # PT2 weight 0.9437192 1.059637 # Total weight 0.9437192 2.087241 .. >>>>> [ RES MEM : 1.327595 GB ] [ VIRT MEM : 8.199532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.037833 s ] [ CPU TIME: 1492.119788 s ] <<<<< .. * Number of generators 6748 .. >>>>> [ RES MEM : 1.327595 GB ] [ VIRT MEM : 8.199532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.038145 s ] [ CPU TIME: 1492.142921 s ] <<<<< .. * Number of selectors 6748 * Number of comb teeth 85 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 0.9804360 1.019954 # Total weight 0.9804360 2.009075 * Correlation ratio 0.5073307247608990 Summary at N_det = 7721 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.91810780 -153.80497922 # Excit. (au) 0.00000000 0.11312857 # Excit. (eV) 0.00000000 3.07838651 # PT2 -0.28822664 0.00000931 -0.28239217 0.00034494 # rPT2 -0.26402484 0.00000853 -0.25903372 0.00031640 # # E+PT2 -154.20633444 0.00000931 -154.08737139 0.00034494 # E+rPT2 -154.18213264 0.00000853 -154.06401294 0.00031640 # Excit. (au) 0.00000000 0.00001317 0.11896305 0.00034506 # Excit. (eV) 0.00000000 0.00035826 3.23715061 0.00938959 # ============ ============================= ============================= N_det = 7721 N_states = 2 N_sop = 1561 * State 1 < S^2 > = -2.574644516838544E-012 E = -153.918107795511 Variance = 0.984654192305862 PT norm = 0.302762047746308 PT2 = -0.288226639665033 rPT2 = -0.264024840288833 E+PT2 = -154.206334435176 +/- 9.309517183970231E-006 E+rPT2 = -154.182132635800 +/- 8.527816132889131E-006 * State 2 < S^2 > = 1.442063464157142E-012 E = -153.804979221030 Variance = 0.962584605539351 PT norm = 0.300292089125640 PT2 = -0.282392168878131 rPT2 = -0.259033715797671 E+PT2 = -154.087371389908 +/- 3.449353936880829E-004 E+rPT2 = -154.064012936827 +/- 3.164035925362935E-004 ----- Variational Energy difference (au | eV) Delta E = 0.113128574481834 3.07838651169095 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.118963045268736 3.23715061046545 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.118119698973004 3.21420197990631 Energy components ================= State 1 --------- Vnn = 98.8385717800406 Ven = -556.037333227461 Vee = 149.255545696705 Vecp = 0.000000000000000E+000 T = 154.025107955204 State 2 --------- Vnn = 98.8385717800406 Ven = -555.154533140806 Vee = 148.650590577410 Vecp = 0.000000000000000E+000 T = 153.860391562327 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3380 -154.20279434 -0.4906 -154.24041672 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.3418 -154.08122125 0.12157308 3.30817341 -0.4994 -154.08223896 0.15817776 4.30423776 =========== =================== =================== =================== * Number of unique alpha determinants 3769 * Number of unique beta determinants 3769 .. >>>>> [ RES MEM : 1.335449 GB ] [ VIRT MEM : 8.199532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.158613 s ] [ CPU TIME: 1500.702982 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 18643 * Number of threads for diagonalization 72 * Memory(Gb) 0.3598319739103317E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.9181144771 0.000005 0.288E-01 -153.8049940255 0.000011 0.299E-01 2 -153.9901992416 0.000006 0.270E-02 -153.8783983601 0.000008 0.273E-02 3 -153.9917491477 0.000002 0.209E-03 -153.8798219919 0.000002 0.244E-03 4 -153.9919707614 0.000000 0.866E-05 -153.8800387724 0.000000 0.490E-05 5 -153.9919848883 0.000000 0.594E-06 -153.8800487885 0.000000 0.429E-06 6 -153.9919858909 0.000000 0.504E-07 -153.8800495802 0.000000 0.674E-07 7 -153.9919859793 0.000000 0.482E-08 -153.8800497064 0.000000 0.113E-07 8 -153.9919859887 0.000000 0.431E-09 -153.8800497279 0.000000 0.256E-08 9 -153.9919859895 0.000000 0.384E-10 -153.8800497307 0.000000 0.303E-09 10 -153.9919859896 0.000000 0.457E-11 -153.8800497311 0.000000 0.374E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 1.370628 GB ] [ VIRT MEM : 8.514015 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.841289 s ] [ CPU TIME: 1549.686774 s ] <<<<< .. .. >>>>> [ RES MEM : 1.361549 GB ] [ VIRT MEM : 8.501045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.842965 s ] [ CPU TIME: 1549.807660 s ] <<<<< .. * Energy of state 1 -153.9919859895840 * S^2 of state 1 0.4909533768079937E-11 * Energy of state 2 -153.8800497311354 * S^2 of state 2 0.2333285072240742E-10 * Saved determinants 18643 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.9804360 1.019954 # Total weight 0.9804360 2.017808 .. >>>>> [ RES MEM : 1.368698 GB ] [ VIRT MEM : 8.501045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.351827 s ] [ CPU TIME: 1574.143542 s ] <<<<< .. * Number of generators 17576 .. >>>>> [ RES MEM : 1.368698 GB ] [ VIRT MEM : 8.501045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.352160 s ] [ CPU TIME: 1574.167521 s ] <<<<< .. * Number of selectors 17576 * Number of comb teeth 100 * pt2_n_tasks_max 2 * PT2 Energy denominator -153.9919859895840 * PT2 Energy denominator -153.8800497311354 .. >>>>> [ RES MEM : 1.362095 GB ] [ VIRT MEM : 8.492252 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.368684 s ] [ CPU TIME: 1575.336854 s ] <<<<< .. * Number of generators 4520 .. >>>>> [ RES MEM : 1.362095 GB ] [ VIRT MEM : 8.492252 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.368989 s ] [ CPU TIME: 1575.358154 s ] <<<<< .. * Number of selectors 4520 * Number of comb teeth 83 * pt2_n_tasks_max 1 * Number of tasks 4520 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2110771924257278 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1997708747 0.123E-02 0.7882221769 0.0591930043 6.5995 43 -154.1997778236 0.604E-04 0.7887005293 0.0591766670 7.7540 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.615032 GB ] [ VIRT MEM : 8.687374 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.471506 s ] [ CPU TIME: 2136.860202 s ] <<<<< .. * Number of generators 13093 .. >>>>> [ RES MEM : 1.615032 GB ] [ VIRT MEM : 8.687374 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.471830 s ] [ CPU TIME: 2136.884497 s ] <<<<< .. * Number of selectors 13093 * Number of comb teeth 93 * pt2_n_tasks_max 2 * Number of tasks 13425 * Number of fragmented tasks 332 * Number of threads for PT2 72 * Memory (Gb) 0.2115397010371089 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0807629496 0.144E-02 0.7628073625 0.0570778880 2.7325 7 -154.0809995478 0.529E-03 0.7640941591 0.0571091243 3.7874 11 -154.0808262037 0.301E-03 0.7637071029 0.0570486509 4.7936 ========== ================= =========== =============== =============== ================= n_d = 26365 Using pt2-matching weight in selection # PT2 weight 0.9804360 1.019954 # Total weight 0.9804360 2.017808 .. >>>>> [ RES MEM : 1.614292 GB ] [ VIRT MEM : 8.684574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.154746 s ] [ CPU TIME: 2536.656467 s ] <<<<< .. * Number of generators 17576 .. >>>>> [ RES MEM : 1.614292 GB ] [ VIRT MEM : 8.684574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.155097 s ] [ CPU TIME: 2536.681955 s ] <<<<< .. * Number of selectors 17576 * Number of comb teeth 100 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 1.082011 0.9242049 # Total weight 1.082011 1.828384 * Correlation ratio 0.6380554679680414 Summary at N_det = 18643 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.99198599 -153.88004973 # Excit. (au) 0.00000000 0.11193626 # Excit. (eV) 0.00000000 3.04594193 # PT2 -0.20774132 0.00004183 -0.20090262 0.00026976 # rPT2 -0.19613658 0.00003949 -0.19005551 0.00025520 # # E+PT2 -154.19972731 0.00004183 -154.08095235 0.00026976 # E+rPT2 -154.18812257 0.00003949 -154.07010524 0.00025520 # Excit. (au) 0.00000000 0.00005916 0.11877495 0.00027299 # Excit. (eV) 0.00000000 0.00160969 3.23203237 0.00742832 # ============ ============================= ============================= N_det = 18643 N_states = 2 N_sop = 2870 * State 1 < S^2 > = 4.909533768079937E-012 E = -153.991985989584 Variance = 0.788442770836625 PT norm = 0.243241892196928 PT2 = -0.207741315605131 rPT2 = -0.196136577617937 E+PT2 = -154.199727305189 +/- 4.182897937932369E-005 E+rPT2 = -154.188122567202 +/- 3.949235055537098E-005 * State 2 < S^2 > = 2.333285072240742E-011 E = -153.880049731135 Variance = 0.764330562073435 PT norm = 0.238900342069640 PT2 = -0.200902620713997 rPT2 = -0.190055511529930 E+PT2 = -154.080952351849 +/- 2.697618874029692E-004 E+rPT2 = -154.070105242665 +/- 2.551969372994788E-004 ----- Variational Energy difference (au | eV) Delta E = 0.111936258448509 3.04594192718634 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.118774953339643 3.23203236637787 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.118017324536538 3.21141622850971 Energy components ================= State 1 --------- Vnn = 98.8385717800406 Ven = -556.090161025703 Vee = 149.180378369009 Vecp = 0.000000000000000E+000 T = 154.079224887069 State 2 --------- Vnn = 98.8385717800406 Ven = -555.234464323218 Vee = 148.582998695050 Vecp = 0.000000000000000E+000 T = 153.932844116992 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2640 -154.20542813 -0.3380 -154.20427094 -0.4906 -154.22742716 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.2590 -154.08689136 0.11853677 3.22555106 -0.3418 -154.08426084 0.12001010 3.26564232 -0.4994 -154.08345500 0.14397216 3.91768358 =========== =================== =================== =================== * Number of unique alpha determinants 7606 * Number of unique beta determinants 7606 .. >>>>> [ RES MEM : 1.617561 GB ] [ VIRT MEM : 8.684574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.443292 s ] [ CPU TIME: 2557.041141 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 45020 * Number of threads for diagonalization 72 * Memory(Gb) 0.8229955658316612E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.9919861441 0.000000 0.234E-01 -153.8800512781 0.000001 0.207E-01 2 -154.0601709580 0.000003 0.195E-02 -153.9402668599 0.000003 0.135E-02 3 -154.0617692964 0.000001 0.240E-03 -153.9414451846 0.000001 0.252E-03 4 -154.0620140845 0.000000 0.109E-04 -153.9416296493 0.000000 0.570E-05 5 -154.0620317749 0.000000 0.946E-06 -153.9416418076 0.000000 0.469E-06 6 -154.0620333223 0.000000 0.773E-07 -153.9416427880 0.000000 0.756E-07 7 -154.0620334670 0.000000 0.559E-08 -153.9416429587 0.000000 0.158E-07 8 -154.0620334793 0.000000 0.515E-09 -153.9416429923 0.000000 0.217E-08 9 -154.0620334805 0.000000 0.530E-10 -153.9416429971 0.000000 0.247E-09 10 -154.0620334806 -0.000000 0.624E-11 -153.9416429976 0.000000 0.349E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 1.671219 GB ] [ VIRT MEM : 8.626991 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.707557 s ] [ CPU TIME: 2719.561539 s ] <<<<< .. .. >>>>> [ RES MEM : 1.649105 GB ] [ VIRT MEM : 8.596222 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.711080 s ] [ CPU TIME: 2719.815318 s ] <<<<< .. * Energy of state 1 -154.0620334806321 * S^2 of state 1 -0.1346077348109441E-11 * Energy of state 2 -153.9416429975976 * S^2 of state 2 0.5728878070959645E-11 * Saved determinants 45020 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.082011 0.9242049 # Total weight 1.082011 1.832545 .. >>>>> [ RES MEM : 1.635784 GB ] [ VIRT MEM : 8.577812 GB ] <<<<< .. .. >>>>> [ WALL TIME: 41.574633 s ] [ CPU TIME: 2757.752936 s ] <<<<< .. * Number of generators 43689 .. >>>>> [ RES MEM : 1.635784 GB ] [ VIRT MEM : 8.577812 GB ] <<<<< .. .. >>>>> [ WALL TIME: 41.575099 s ] [ CPU TIME: 2757.786835 s ] <<<<< .. * Number of selectors 43689 * Number of comb teeth 100 * pt2_n_tasks_max 5 * PT2 Energy denominator -154.0620334806321 * PT2 Energy denominator -153.9416429975976 .. >>>>> [ RES MEM : 1.644840 GB ] [ VIRT MEM : 8.585407 GB ] <<<<< .. .. >>>>> [ WALL TIME: 41.605526 s ] [ CPU TIME: 2759.971403 s ] <<<<< .. * Number of generators 11711 .. >>>>> [ RES MEM : 1.644840 GB ] [ VIRT MEM : 8.585407 GB ] <<<<< .. .. >>>>> [ WALL TIME: 41.605834 s ] [ CPU TIME: 2759.994359 s ] <<<<< .. * Number of selectors 11711 * Number of comb teeth 98 * pt2_n_tasks_max 2 * Number of tasks 11989 * Number of fragmented tasks 278 * Number of threads for PT2 72 * Memory (Gb) 0.5000244713202119 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1988683156 0.103E-02 0.5840407119 0.0344933223 6.4003 12 -154.1982557077 0.216E-03 0.5810424262 0.0343677820 7.7238 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 2.068920 GB ] [ VIRT MEM : 8.886536 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.129547 s ] [ CPU TIME: 3353.592385 s ] <<<<< .. * Number of generators 32068 .. >>>>> [ RES MEM : 2.068920 GB ] [ VIRT MEM : 8.886536 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.129905 s ] [ CPU TIME: 3353.618805 s ] <<<<< .. * Number of selectors 32068 * Number of comb teeth 100 * pt2_n_tasks_max 4 * Number of tasks 36887 * Number of fragmented tasks 4035 * Number of threads for PT2 72 * Memory (Gb) 0.5011076866090298 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0800832429 0.867E-03 0.5827610641 0.0354032886 4.5413 6 -154.0790002945 0.664E-03 0.5782058125 0.0351311639 5.9543 8 -154.0787031331 0.535E-03 0.5771610635 0.0350461218 7.0883 11 -154.0787550386 0.411E-03 0.5775673795 0.0350603856 8.1582 14 -154.0790210018 0.360E-03 0.5788594688 0.0351242780 9.6319 19 -154.0790158801 0.276E-03 0.5787692390 0.0351301048 11.3014 22 -154.0790974751 0.251E-03 0.5790433770 0.0351540317 12.7024 27 -154.0790619934 0.201E-03 0.5787315002 0.0351509731 14.0763 ========== ================= =========== =============== =============== ================= n_d = 63667 Using pt2-matching weight in selection # PT2 weight 1.082011 0.9242049 # Total weight 1.082011 1.832545 .. >>>>> [ RES MEM : 2.074280 GB ] [ VIRT MEM : 8.890232 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64.468020 s ] [ CPU TIME: 4368.259495 s ] <<<<< .. * Number of generators 43689 .. >>>>> [ RES MEM : 2.074280 GB ] [ VIRT MEM : 8.890232 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64.468405 s ] [ CPU TIME: 4368.288236 s ] <<<<< .. * Number of selectors 43689 * Number of comb teeth 100 * pt2_n_tasks_max 5 Using pt2-matching weight in selection # PT2 weight 1.093122 0.9148110 # Total weight 1.093122 1.813919 * Correlation ratio 0.7591076585448389 Summary at N_det = 45020 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.06203348 -153.94164300 # Excit. (au) 0.00000000 0.12039048 # Excit. (eV) 0.00000000 3.27599319 # PT2 -0.13649485 0.00015758 -0.13741900 0.00020135 # rPT2 -0.13195084 0.00015233 -0.13275261 0.00019451 # # E+PT2 -154.19852833 0.00015758 -154.07906199 0.00020135 # E+rPT2 -154.19398432 0.00015233 -154.07439561 0.00019451 # Excit. (au) 0.00000000 0.00022285 0.11946634 0.00025568 # Excit. (eV) 0.00000000 0.00606403 3.25084593 0.00695746 # ============ ============================= ============================= N_det = 45020 N_states = 2 N_sop = 5979 * State 1 < S^2 > = -1.346077348109441E-012 E = -154.062033480632 Variance = 0.582104396871443 PT norm = 0.185572608924144 PT2 = -0.136494851729512 rPT2 = -0.131950835322852 E+PT2 = -154.198528332362 +/- 1.575780979529714E-004 E+rPT2 = -154.193984315955 +/- 1.523322044020006E-004 * State 2 < S^2 > = 5.728878070959645E-012 E = -153.941642997598 Variance = 0.578731500225329 PT norm = 0.187485927767425 PT2 = -0.137418995812598 rPT2 = -0.132752612307004 E+PT2 = -154.079061993410 +/- 2.013513000521476E-004 E+rPT2 = -154.074395609905 +/- 1.945139455813399E-004 ----- Variational Energy difference (au | eV) Delta E = 0.120390483034441 3.27599318568884 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.119466338951355 3.25084593449027 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.119588706050280 3.25417571415495 Energy components ================= State 1 --------- Vnn = 98.8385717800406 Ven = -556.129788242773 Vee = 149.107095557767 Vecp = 0.000000000000000E+000 T = 154.122087424333 State 2 --------- Vnn = 98.8385717800406 Ven = -555.268581677725 Vee = 148.516839164635 Vecp = 0.000000000000000E+000 T = 153.971527735452 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1961 -154.20603470 -0.2640 -154.20578808 -0.3380 -154.20509079 -0.4906 -154.21954908 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1901 -154.08433503 0.12169967 3.31161797 -0.2590 -154.08549044 0.12029765 3.27346696 -0.3418 -154.08453324 0.12055755 3.28053941 -0.4994 -154.08389409 0.13565500 3.69136200 =========== =================== =================== =================== * Number of unique beta determinants 16134 * Number of unique alpha determinants 16134 .. >>>>> [ RES MEM : 2.074757 GB ] [ VIRT MEM : 8.878704 GB ] <<<<< .. .. >>>>> [ WALL TIME: 65.251256 s ] [ CPU TIME: 4424.349536 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 108703 * Number of threads for diagonalization 72 * Memory(Gb) 0.1919491998851299 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.0620334950 0.000000 0.121E-01 -153.9416451742 0.000001 0.121E-01 2 -154.1018826440 0.000001 0.569E-03 -153.9800926717 0.000002 0.557E-03 3 -154.1030959422 0.000000 0.920E-04 -153.9812188827 0.000000 0.114E-03 4 -154.1031950164 0.000000 0.134E-04 -153.9813073367 0.000000 0.140E-04 5 -154.1032110571 0.000000 0.136E-05 -153.9813230813 0.000000 0.930E-06 6 -154.1032131268 0.000000 0.141E-06 -153.9813248723 0.000000 0.114E-06 7 -154.1032134070 0.000000 0.160E-07 -153.9813251175 0.000000 0.196E-07 8 -154.1032134437 0.000000 0.176E-08 -153.9813251606 0.000000 0.366E-08 9 -154.1032134484 0.000000 0.226E-09 -153.9813251689 0.000000 0.616E-09 10 -154.1032134490 0.000000 0.269E-10 -153.9813251703 0.000000 0.109E-09 11 -154.1032134491 0.000000 0.295E-11 -153.9813251705 0.000000 0.146E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 2.197567 GB ] [ VIRT MEM : 9.015968 GB ] <<<<< .. .. >>>>> [ WALL TIME: 73.366888 s ] [ CPU TIME: 5001.976714 s ] <<<<< .. .. >>>>> [ RES MEM : 2.139355 GB ] [ VIRT MEM : 8.942719 GB ] <<<<< .. .. >>>>> [ WALL TIME: 73.374837 s ] [ CPU TIME: 5002.548336 s ] <<<<< .. * Energy of state 1 -154.1032134490666 * S^2 of state 1 0.8365504013790907E-12 * Energy of state 2 -153.9813251705475 * S^2 of state 2 0.2825573497909411E-10 * Saved determinants 108703 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.093122 0.9148110 # Total weight 1.093122 1.809524 .. >>>>> [ RES MEM : 2.094193 GB ] [ VIRT MEM : 8.893887 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.176056 s ] [ CPU TIME: 5057.207448 s ] <<<<< .. * Number of generators 106550 .. >>>>> [ RES MEM : 2.094193 GB ] [ VIRT MEM : 8.893887 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.176598 s ] [ CPU TIME: 5057.247158 s ] <<<<< .. * Number of selectors 106550 * Number of comb teeth 100 * pt2_n_tasks_max 11 * PT2 Energy denominator -154.1032134490666 * PT2 Energy denominator -153.9813251705475 .. >>>>> [ RES MEM : 2.102081 GB ] [ VIRT MEM : 8.901436 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.262070 s ] [ CPU TIME: 5063.371394 s ] <<<<< .. * Number of generators 30780 .. >>>>> [ RES MEM : 2.102081 GB ] [ VIRT MEM : 8.901436 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.262422 s ] [ CPU TIME: 5063.397453 s ] <<<<< .. * Number of selectors 30780 * Number of comb teeth 100 * pt2_n_tasks_max 4 * Number of tasks 34700 * Number of fragmented tasks 3286 * Number of threads for PT2 72 * Memory (Gb) 1.197708765417338 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1999682128 0.129E-02 0.4487860338 0.0224024257 6.2145 7 -154.2002383289 0.639E-03 0.4507890778 0.0224249676 7.3332 9 -154.2000710097 0.613E-03 0.4490177588 0.0224270425 8.9514 13 -154.2000043699 0.416E-03 0.4480407216 0.0224362259 9.9982 17 -154.2003356731 0.383E-03 0.4500889574 0.0224942978 11.1264 19 -154.2003373934 0.352E-03 0.4503140537 0.0224864824 12.2255 23 -154.2002170664 0.326E-03 0.4500638878 0.0224486368 13.2472 27 -154.2001557772 0.262E-03 0.4500693680 0.0224237304 14.5613 30 -154.2002723869 0.240E-03 0.4509131412 0.0224388968 15.9182 33 -154.2002176460 0.210E-03 0.4505015278 0.0224338972 16.9444 37 -154.2002137091 0.195E-03 0.4505087544 0.0224317430 18.0484 42 -154.2002286555 0.169E-03 0.4504958885 0.0224381198 19.2899 44 -154.2001993414 0.147E-03 0.4501990891 0.0224379939 21.5458 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 2.741257 GB ] [ VIRT MEM : 9.305550 GB ] <<<<< .. .. >>>>> [ WALL TIME: 97.163561 s ] [ CPU TIME: 6590.335447 s ] <<<<< .. * Number of generators 75936 .. >>>>> [ RES MEM : 2.741257 GB ] [ VIRT MEM : 9.305550 GB ] <<<<< .. .. >>>>> [ WALL TIME: 97.164042 s ] [ CPU TIME: 6590.369811 s ] <<<<< .. * Number of selectors 75936 * Number of comb teeth 100 * pt2_n_tasks_max 8 * Number of tasks 84276 * Number of fragmented tasks 5694 * Number of threads for PT2 72 * Memory (Gb) 1.200094665288925 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0785759030 0.250E-03 0.4461393798 0.0227354987 6.6845 4 -154.0793589388 0.774E-03 0.4494009258 0.0229233690 9.1968 8 -154.0795987454 0.694E-03 0.4511717959 0.0229396845 10.9416 9 -154.0799183185 0.696E-03 0.4527538823 0.0230011750 13.1498 14 -154.0797838896 0.419E-03 0.4520310729 0.0229785492 16.9899 20 -154.0798593288 0.375E-03 0.4531225543 0.0229631961 18.9817 25 -154.0797565008 0.316E-03 0.4525953412 0.0229413773 20.8951 28 -154.0796791041 0.289E-03 0.4521524277 0.0229285135 22.4767 30 -154.0797602499 0.275E-03 0.4525315541 0.0229454218 23.7470 35 -154.0798401776 0.218E-03 0.4532269339 0.0229534249 27.2497 42 -154.0799620675 0.177E-03 0.4538823922 0.0229778418 28.4559 48 -154.0800229749 0.171E-03 0.4540576847 0.0229958158 30.5442 54 -154.0799269824 0.160E-03 0.4536450564 0.0229724367 32.7709 ========== ================= =========== =============== =============== ================= n_d = 153729 Using pt2-matching weight in selection # PT2 weight 1.093122 0.9148110 # Total weight 1.093122 1.809524 .. >>>>> [ RES MEM : 2.735485 GB ] [ VIRT MEM : 9.291073 GB ] <<<<< .. .. >>>>> [ WALL TIME: 130.557596 s ] [ CPU TIME: 8961.421524 s ] <<<<< .. * Number of generators 106550 .. >>>>> [ RES MEM : 2.735485 GB ] [ VIRT MEM : 9.291073 GB ] <<<<< .. .. >>>>> [ WALL TIME: 130.558154 s ] [ CPU TIME: 8961.461720 s ] <<<<< .. * Number of selectors 106550 * Number of comb teeth 100 * pt2_n_tasks_max 11 Using pt2-matching weight in selection # PT2 weight 1.018844 0.9815043 # Total weight 1.018844 1.941446 * Correlation ratio 0.8281225917549649 Summary at N_det = 108703 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.10321345 -153.98132517 # Excit. (au) 0.00000000 0.12188828 # Excit. (eV) 0.00000000 3.31675029 # PT2 -0.09697560 0.00014244 -0.09860181 0.00015986 # rPT2 -0.09484810 0.00013931 -0.09638755 0.00015627 # # E+PT2 -154.20018905 0.00014244 -154.07992698 0.00015986 # E+rPT2 -154.19806155 0.00013931 -154.07771273 0.00015627 # Excit. (au) 0.00000000 0.00020144 0.12026207 0.00021411 # Excit. (eV) 0.00000000 0.00548148 3.27249882 0.00582628 # ============ ============================= ============================= N_det = 108703 N_states = 2 N_sop = 13263 * State 1 < S^2 > = 8.365504013790907E-013 E = -154.103213449067 Variance = 0.450321334767418 PT norm = 0.149768484699278 PT2 = -9.697560103426203E-002 rPT2 = -9.484810130706703E-002 E+PT2 = -154.200189050101 +/- 1.424398893500211E-004 E+rPT2 = -154.198061550374 +/- 1.393149710973692E-004 * State 2 < S^2 > = 2.825573497909411E-011 E = -153.981325170548 Variance = 0.453645056409550 PT norm = 0.151566608152358 PT2 = -9.860181187495617E-002 rPT2 = -9.638755487134987E-002 E+PT2 = -154.079926982422 +/- 1.598582655687052E-004 E+rPT2 = -154.077712725419 +/- 1.562683996485054E-004 ----- Variational Energy difference (au | eV) Delta E = 0.121888278519123 3.31675029271007 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.120262067678429 3.27249882450154 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.120348824954846 3.27485961116165 Energy components ================= State 1 --------- Vnn = 98.8385717800406 Ven = -556.125196467173 Vee = 149.037353983558 Vecp = 0.000000000000000E+000 T = 154.146057254508 State 2 --------- Vnn = 98.8385717800406 Ven = -555.328625558791 Vee = 148.491926999899 Vecp = 0.000000000000000E+000 T = 154.016801608304 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1320 -154.20848445 -0.1961 -154.20711729 -0.2640 -154.20660677 -0.3380 -154.20595707 -0.4906 -154.21586966 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1328 -154.08650492 0.12197953 3.31923328 -0.1901 -154.08534036 0.12177692 3.31372017 -0.2590 -154.08566898 0.12093779 3.29088607 -0.3418 -154.08499185 0.12096523 3.29163275 -0.4994 -154.08438685 0.13148282 3.57783112 =========== =================== =================== =================== * Number of unique beta determinants 34160 * Number of unique alpha determinants 34160 .. >>>>> [ RES MEM : 2.810455 GB ] [ VIRT MEM : 9.365322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 132.651740 s ] [ CPU TIME: 9109.603792 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 262435 * Number of threads for diagonalization 72 * Memory(Gb) 0.4490806944668293 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1032134514 0.000000 0.495E-02 -153.9813252052 0.000000 0.527E-02 2 -154.1200218523 0.000001 0.653E-03 -153.9989394055 0.000001 0.378E-03 3 -154.1207595746 0.000000 0.128E-03 -153.9995691595 0.000000 0.100E-03 4 -154.1209225393 0.000000 0.245E-04 -153.9996567965 0.000000 0.115E-04 5 -154.1209632419 0.000000 0.299E-05 -153.9996729424 0.000000 0.882E-06 6 -154.1209687573 0.000000 0.404E-06 -153.9996747705 0.000000 0.116E-06 7 -154.1209695304 0.000000 0.670E-07 -153.9996750224 0.000000 0.174E-07 8 -154.1209696602 0.000000 0.106E-07 -153.9996750595 0.000000 0.241E-08 9 -154.1209696841 0.000000 0.121E-08 -153.9996750652 0.000000 0.404E-09 10 -154.1209696871 0.000000 0.155E-09 -153.9996750661 0.000000 0.647E-10 11 -154.1209696875 0.000000 0.180E-10 -153.9996750663 0.000000 0.119E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 3.269608 GB ] [ VIRT MEM : 9.865730 GB ] <<<<< .. .. >>>>> [ WALL TIME: 151.997624 s ] [ CPU TIME: 10470.634074 s ] <<<<< .. .. >>>>> [ RES MEM : 3.128906 GB ] [ VIRT MEM : 9.688965 GB ] <<<<< .. .. >>>>> [ WALL TIME: 152.030565 s ] [ CPU TIME: 10473.001324 s ] <<<<< .. * Energy of state 1 -154.1209696875337 * S^2 of state 1 0.1332830833629934E-10 * Energy of state 2 -153.9996750662602 * S^2 of state 2 0.7433921650122726E-12 * Saved determinants 262435 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.018844 0.9815043 # Total weight 1.018844 1.929402 .. >>>>> [ RES MEM : 2.977402 GB ] [ VIRT MEM : 9.529762 GB ] <<<<< .. .. >>>>> [ WALL TIME: 156.200492 s ] [ CPU TIME: 10559.444228 s ] <<<<< .. * Number of generators 258062 .. >>>>> [ RES MEM : 2.977402 GB ] [ VIRT MEM : 9.529762 GB ] <<<<< .. .. >>>>> [ WALL TIME: 156.201408 s ] [ CPU TIME: 10559.510705 s ] <<<<< .. * Number of selectors 258062 * Number of comb teeth 100 * pt2_n_tasks_max 26 * PT2 Energy denominator -154.1209696875337 * PT2 Energy denominator -153.9996750662602 .. >>>>> [ RES MEM : 3.053761 GB ] [ VIRT MEM : 9.607349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 156.391997 s ] [ CPU TIME: 10573.196784 s ] <<<<< .. * Number of generators 79257 .. >>>>> [ RES MEM : 3.053761 GB ] [ VIRT MEM : 9.607349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 156.392476 s ] [ CPU TIME: 10573.233185 s ] <<<<< .. * Number of selectors 79257 * Number of comb teeth 100 * pt2_n_tasks_max 8 * Number of tasks 85145 * Number of fragmented tasks 3890 * Number of threads for PT2 72 * Memory (Gb) 2.882020877264440 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2020079531 0.419E-03 0.3959399226 0.0177274418 8.1360 5 -154.2019590758 0.609E-03 0.3959274283 0.0177006636 10.9381 7 -154.2022995982 0.432E-03 0.3978560205 0.0177599843 12.4190 9 -154.2020294980 0.366E-03 0.3960158786 0.0177249813 14.1120 12 -154.2020111824 0.211E-03 0.3951981084 0.0177446136 15.1410 14 -154.2020525669 0.176E-03 0.3954376085 0.0177527361 16.4380 18 -154.2019739157 0.172E-03 0.3948856503 0.0177428761 18.0290 19 -154.2019342810 0.168E-03 0.3947542729 0.0177320320 19.0990 24 -154.2018722627 0.151E-03 0.3944619678 0.0177188506 20.7548 27 -154.2018643109 0.162E-03 0.3943786829 0.0177188974 24.0098 30 -154.2019218080 0.162E-03 0.3948068426 0.0177274810 26.9536 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 3.559059 GB ] [ VIRT MEM : 9.688625 GB ] <<<<< .. .. >>>>> [ WALL TIME: 183.931730 s ] [ CPU TIME: 12488.668703 s ] <<<<< .. * Number of generators 179074 .. >>>>> [ RES MEM : 3.559059 GB ] [ VIRT MEM : 9.688625 GB ] <<<<< .. .. >>>>> [ WALL TIME: 183.932452 s ] [ CPU TIME: 12488.720320 s ] <<<<< .. * Number of selectors 179074 * Number of comb teeth 100 * pt2_n_tasks_max 18 * Number of tasks 205399 * Number of fragmented tasks 6633 * Number of threads for PT2 72 * Memory (Gb) 2.887339368388057 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0826108931 0.208E-02 0.4033884039 0.0181303386 13.8117 4 -154.0825312543 0.143E-02 0.4035994208 0.0180929509 15.6105 5 -154.0822296919 0.113E-02 0.4021704023 0.0180334930 17.1460 7 -154.0824906401 0.770E-03 0.4034196619 0.0180899349 20.1210 9 -154.0819743029 0.755E-03 0.4004460055 0.0180089391 21.8330 11 -154.0819633475 0.582E-03 0.3996817727 0.0180346052 26.4848 15 -154.0817112585 0.430E-03 0.3984136064 0.0179825838 28.0940 18 -154.0814703244 0.426E-03 0.3972111860 0.0179331014 29.2152 19 -154.0814179903 0.401E-03 0.3969197922 0.0179257408 30.3750 20 -154.0814166106 0.381E-03 0.3968801786 0.0179266954 32.0071 24 -154.0813911535 0.324E-03 0.3972462026 0.0179012919 34.9231 27 -154.0812496689 0.308E-03 0.3963524152 0.0178790691 36.3150 28 -154.0812853142 0.299E-03 0.3964138472 0.0178899330 37.5211 30 -154.0813514029 0.286E-03 0.3964313197 0.0179161263 40.5380 34 -154.0813128852 0.258E-03 0.3960724302 0.0179154001 43.4690 39 -154.0814201274 0.211E-03 0.3965872413 0.0179390163 44.4817 41 -154.0814715017 0.215E-03 0.3968679083 0.0179491963 46.2752 43 -154.0814428169 0.207E-03 0.3967895346 0.0179409777 48.9840 47 -154.0814716398 0.190E-03 0.3968397535 0.0179505419 51.7270 52 -154.0814392346 0.172E-03 0.3968396491 0.0179372193 52.7279 54 -154.0814555133 0.164E-03 0.3970407257 0.0179360715 54.0030 62 -154.0815043232 0.150E-03 0.3974469361 0.0179402098 57.0532 65 -154.0815131912 0.141E-03 0.3974772293 0.0179432935 58.0650 74 -154.0814875221 0.122E-03 0.3974031214 0.0179361115 60.3585 78 -154.0814974488 0.122E-03 0.3973910563 0.0179398067 61.7698 84 -154.0814571745 0.114E-03 0.3972704209 0.0179280653 64.6693 ========== ================= =========== =============== =============== ================= n_d = 371139 Using pt2-matching weight in selection # PT2 weight 1.018844 0.9815043 # Total weight 1.018844 1.929402 .. >>>>> [ RES MEM : 4.105137 GB ] [ VIRT MEM : 10.159950 GB ] <<<<< .. .. >>>>> [ WALL TIME: 249.680750 s ] [ CPU TIME: 17149.752500 s ] <<<<< .. * Number of generators 258062 .. >>>>> [ RES MEM : 4.105137 GB ] [ VIRT MEM : 10.159950 GB ] <<<<< .. .. >>>>> [ WALL TIME: 249.681634 s ] [ CPU TIME: 17149.815667 s ] <<<<< .. * Number of selectors 258062 * Number of comb teeth 100 * pt2_n_tasks_max 26 Using pt2-matching weight in selection # PT2 weight 0.9377022 1.066437 # Total weight 0.9377022 2.096359 * Correlation ratio 0.8564963782131954 Summary at N_det = 262435 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.12096969 -153.99967507 # Excit. (au) 0.00000000 0.12129462 # Excit. (eV) 0.00000000 3.30059605 # PT2 -0.08095212 0.00016242 -0.08178211 0.00011449 # rPT2 -0.07954204 0.00015959 -0.08034174 0.00011247 # # E+PT2 -154.20192181 0.00016242 -154.08145717 0.00011449 # E+rPT2 -154.20051173 0.00015959 -154.08001680 0.00011247 # Excit. (au) 0.00000000 0.00022969 0.12046463 0.00019871 # Excit. (eV) 0.00000000 0.00625020 3.27801092 0.00540722 # ============ ============================= ============================= N_det = 262435 N_states = 2 N_sop = 27259 * State 1 < S^2 > = 1.332830833629934E-011 E = -154.120969687534 Variance = 0.394806842551595 PT norm = 0.133144586751203 PT2 = -8.095212048549169E-002 rPT2 = -7.954204047575596E-002 E+PT2 = -154.201921808019 +/- 1.624156596807080E-004 E+rPT2 = -154.200511728009 +/- 1.595865914165252E-004 * State 2 < S^2 > = 7.433921650122726E-013 E = -153.999675066260 Variance = 0.397270420889467 PT norm = 0.133895725371060 PT2 = -8.178210820618997E-002 rPT2 = -8.034173631344511E-002 E+PT2 = -154.081457174466 +/- 1.144876390304045E-004 E+rPT2 = -154.080016802574 +/- 1.124712471698480E-004 ----- Variational Energy difference (au | eV) Delta E = 0.121294621273478 3.30059604992984 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.120464633552780 3.27801092485450 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.120494925435793 3.27883520929819 Energy components ================= State 1 --------- Vnn = 98.8385717800406 Ven = -556.098172734157 Vee = 148.980031218249 Vecp = 0.000000000000000E+000 T = 154.158600048334 State 2 --------- Vnn = 98.8385717800406 Ven = -555.314917418733 Vee = 148.442584089940 Vecp = 0.000000000000000E+000 T = 154.034086482492 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0948 -154.21324473 -0.1320 -154.20995947 -0.1961 -154.20821853 -0.2640 -154.20751524 -0.3380 -154.20683254 -0.4906 -154.21433568 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0964 -154.09155336 0.12169137 3.31139209 -0.1328 -154.08815677 0.12180270 3.31442161 -0.1901 -154.08653426 0.12168427 3.31119883 -0.2590 -154.08639699 0.12111825 3.29579669 -0.3418 -154.08570755 0.12112499 3.29598021 -0.4994 -154.08503944 0.12929624 3.51833139 =========== =================== =================== =================== * Number of unique beta determinants 62727 * Number of unique alpha determinants 62727 .. >>>>> [ RES MEM : 4.039543 GB ] [ VIRT MEM : 10.060051 GB ] <<<<< .. .. >>>>> [ WALL TIME: 254.429067 s ] [ CPU TIME: 17486.463276 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 551420 * Number of threads for diagonalization 72 * Memory(Gb) 0.9167249202728271 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1181887928 0.000004 0.387E-02 -153.7951677272 0.101377 0.123E+00 2 -154.1278832538 0.000001 0.522E-03 -153.9881950169 0.011320 0.136E-01 3 -154.1286495439 0.000000 0.741E-04 -154.0050705793 0.001864 0.140E-02 4 -154.1288044867 0.000001 0.157E-04 -154.0071403378 0.000865 0.153E-03 5 -154.1288455316 0.000000 0.382E-05 -154.0073983742 0.000554 0.391E-04 6 -154.1288560097 0.000000 0.792E-06 -154.0074377290 0.000583 0.124E-04 7 -154.1288577045 0.000000 0.135E-06 -154.0074344039 0.000348 0.313E-04 8 -154.1288579811 0.000000 0.197E-07 -154.0074284244 0.000060 0.722E-05 9 -154.1288580261 0.000000 0.312E-08 -154.0074326898 0.000004 0.101E-05 10 -154.1288580332 0.000000 0.417E-09 -154.0074342030 0.000000 0.132E-06 11 -154.1288580343 0.000000 0.598E-10 -154.0074344639 0.000000 0.234E-07 12 -154.1288580344 -0.000000 0.811E-11 -154.0074345103 0.000000 0.461E-08 13 -154.1288580344 -0.000000 0.108E-11 -154.0074345198 0.000000 0.106E-08 14 -154.1288580344 -0.000000 0.132E-12 -154.0074345220 0.000000 0.226E-09 1 -154.1288580344 0.000000 0.132E-12 -154.0074345220 0.000000 0.226E-09 2 -154.1288580344 0.000000 0.282E-13 -154.0074345225 0.000000 0.736E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 4.753082 GB ] [ VIRT MEM : 10.775028 GB ] <<<<< .. .. >>>>> [ WALL TIME: 319.263470 s ] [ CPU TIME: 21890.107925 s ] <<<<< .. .. >>>>> [ RES MEM : 4.136833 GB ] [ VIRT MEM : 10.158318 GB ] <<<<< .. .. >>>>> [ WALL TIME: 319.340003 s ] [ CPU TIME: 21895.605172 s ] <<<<< .. * Energy of state 1 -154.1288580344096 * S^2 of state 1 0.2551050188349914E-13 * Energy of state 2 -154.0074345224600 * S^2 of state 2 0.4976049297448878E-09 * Saved determinants 551420 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.9377022 1.066437 # Total weight 0.9377022 2.082598 .. >>>>> [ RES MEM : 4.042370 GB ] [ VIRT MEM : 10.058685 GB ] <<<<< .. .. >>>>> [ WALL TIME: 327.725344 s ] [ CPU TIME: 22026.898600 s ] <<<<< .. * Number of generators 540616 .. >>>>> [ RES MEM : 4.042370 GB ] [ VIRT MEM : 10.058685 GB ] <<<<< .. .. >>>>> [ WALL TIME: 327.726896 s ] [ CPU TIME: 22027.009156 s ] <<<<< .. * Number of selectors 540616 * Number of comb teeth 100 * pt2_n_tasks_max 55 * PT2 Energy denominator -154.1288580344096 * PT2 Energy denominator -154.0074345224600 .. >>>>> [ RES MEM : 4.106598 GB ] [ VIRT MEM : 10.128803 GB ] <<<<< .. .. >>>>> [ WALL TIME: 328.257988 s ] [ CPU TIME: 22064.621963 s ] <<<<< .. * Number of generators 164254 .. >>>>> [ RES MEM : 4.106598 GB ] [ VIRT MEM : 10.128803 GB ] <<<<< .. .. >>>>> [ WALL TIME: 328.258661 s ] [ CPU TIME: 22064.671558 s ] <<<<< .. * Number of selectors 164254 * Number of comb teeth 100 * pt2_n_tasks_max 17 * Number of tasks 181235 * Number of fragmented tasks 4200 * Number of threads for PT2 72 * Memory (Gb) 6.047939988151192 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2027809834 0.852E-03 0.3682079530 0.0158190940 13.8611 4 -154.2031941080 0.662E-03 0.3715867760 0.0158544707 15.6325 6 -154.2027866603 0.522E-03 0.3696220722 0.0157568826 18.7980 7 -154.2031835995 0.622E-03 0.3720257549 0.0158160920 20.8910 8 -154.2037291926 0.761E-03 0.3745895738 0.0159345105 21.9530 9 -154.2037798926 0.663E-03 0.3746355227 0.0159519358 23.9060 12 -154.2039925466 0.539E-03 0.3754568011 0.0160061875 25.0699 14 -154.2037020676 0.533E-03 0.3743713225 0.0159310360 28.4210 17 -154.2038303753 0.454E-03 0.3750408600 0.0159552372 29.4843 20 -154.2037543731 0.448E-03 0.3746458272 0.0159359601 31.2050 22 -154.2036730356 0.408E-03 0.3740228929 0.0159265412 32.7172 25 -154.2036539080 0.372E-03 0.3742547723 0.0159111936 34.4100 28 -154.2035935861 0.331E-03 0.3738418659 0.0159028569 36.5648 30 -154.2036733599 0.310E-03 0.3741717493 0.0159223984 37.8218 33 -154.2035693947 0.280E-03 0.3734259417 0.0159108601 40.0503 34 -154.2034834298 0.285E-03 0.3729828334 0.0158933730 41.2080 37 -154.2036467982 0.276E-03 0.3739828917 0.0159188813 42.4780 40 -154.2037523158 0.268E-03 0.3745476163 0.0159412461 44.0394 47 -154.2036806843 0.245E-03 0.3741704295 0.0159266470 46.0131 49 -154.2037148505 0.246E-03 0.3743809673 0.0159323886 48.0980 53 -154.2037158987 0.223E-03 0.3743073907 0.0159351460 49.2469 60 -154.2035967502 0.197E-03 0.3737058306 0.0159099964 50.3280 63 -154.2035729015 0.190E-03 0.3735557158 0.0159057760 53.0161 74 -154.2036537590 0.168E-03 0.3739470125 0.0159227277 54.3620 77 -154.2036380237 0.162E-03 0.3738984723 0.0159179521 56.1360 80 -154.2036007698 0.161E-03 0.3736228859 0.0159127467 57.7681 86 -154.2036119771 0.160E-03 0.3737046520 0.0159137574 58.8490 87 -154.2036181514 0.158E-03 0.3736902859 0.0159163733 60.7132 97 -154.2036579944 0.152E-03 0.3740475481 0.0159183833 62.4165 104 -154.2036559034 0.143E-03 0.3739294751 0.0159212438 64.4470 114 -154.2037323302 0.137E-03 0.3744256698 0.0159324609 65.4972 122 -154.2037041828 0.129E-03 0.3742402455 0.0159281600 66.5960 123 -154.2037066776 0.128E-03 0.3742731323 0.0159280151 67.7061 125 -154.2036997924 0.124E-03 0.3741904281 0.0159279679 69.0328 128 -154.2036915799 0.121E-03 0.3741892064 0.0159247466 70.0408 136 -154.2036296159 0.117E-03 0.3738986176 0.0159102161 71.4546 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 4.387482 GB ] [ VIRT MEM : 10.428780 GB ] <<<<< .. .. >>>>> [ WALL TIME: 401.569158 s ] [ CPU TIME: 27235.976555 s ] <<<<< .. * Number of generators 377225 .. >>>>> [ RES MEM : 4.387482 GB ] [ VIRT MEM : 10.428780 GB ] <<<<< .. .. >>>>> [ WALL TIME: 401.570335 s ] [ CPU TIME: 27236.060461 s ] <<<<< .. * Number of selectors 377225 * Number of comb teeth 100 * pt2_n_tasks_max 38 * Number of tasks 427219 * Number of fragmented tasks 7010 * Number of threads for PT2 72 * Memory (Gb) 6.059274687431753 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0826238246 0.633E-03 0.3744570935 0.0160089399 30.3738 5 -154.0824333260 0.368E-03 0.3747246133 0.0159352905 32.3788 7 -154.0822688998 0.534E-03 0.3735475283 0.0159179501 33.9648 8 -154.0819253629 0.605E-03 0.3720436514 0.0158338367 37.3308 10 -154.0821379981 0.481E-03 0.3741713395 0.0158354149 40.8080 12 -154.0821385993 0.446E-03 0.3740390367 0.0158378950 42.6768 13 -154.0820443852 0.421E-03 0.3733257574 0.0158254597 43.8308 14 -154.0820276763 0.389E-03 0.3734244507 0.0158179683 45.2769 15 -154.0821978325 0.400E-03 0.3744224685 0.0158482301 49.1969 19 -154.0823083089 0.373E-03 0.3753087493 0.0158560393 53.7608 20 -154.0824256072 0.373E-03 0.3755581114 0.0158919258 55.6873 24 -154.0823272510 0.325E-03 0.3750552026 0.0158655259 60.5138 28 -154.0822960146 0.283E-03 0.3748081305 0.0158599221 62.5088 29 -154.0822880622 0.273E-03 0.3747390884 0.0158590336 67.4148 32 -154.0823405812 0.251E-03 0.3746807620 0.0158812986 69.0780 34 -154.0823623102 0.229E-03 0.3746819160 0.0158895786 71.4638 36 -154.0822648247 0.224E-03 0.3740263507 0.0158770558 74.2510 40 -154.0821745850 0.216E-03 0.3735873413 0.0158582143 76.7441 42 -154.0821016215 0.209E-03 0.3732847000 0.0158401241 80.8058 47 -154.0821781586 0.212E-03 0.3735381279 0.0158608066 84.5961 48 -154.0822002957 0.209E-03 0.3735990840 0.0158669901 87.2178 53 -154.0821830978 0.193E-03 0.3735192571 0.0158631875 88.7798 54 -154.0821683614 0.190E-03 0.3734252359 0.0158605107 90.2338 55 -154.0822427370 0.186E-03 0.3739552121 0.0158703662 93.7748 69 -154.0821603573 0.155E-03 0.3734009843 0.0158572667 95.2398 70 -154.0821679922 0.153E-03 0.3734725654 0.0158577082 98.9256 76 -154.0820771882 0.152E-03 0.3727408125 0.0158488884 100.8450 80 -154.0820749694 0.152E-03 0.3727591620 0.0158481400 104.1381 85 -154.0820318972 0.146E-03 0.3724405288 0.0158435893 105.2158 86 -154.0820410746 0.145E-03 0.3724752324 0.0158457134 108.8889 94 -154.0820143884 0.143E-03 0.3722930872 0.0158418774 110.2068 96 -154.0819909817 0.142E-03 0.3721617639 0.0158378435 112.2628 103 -154.0820060445 0.140E-03 0.3722793181 0.0158399519 114.0531 105 -154.0819941102 0.138E-03 0.3722545678 0.0158361581 115.9493 111 -154.0819882355 0.131E-03 0.3722710987 0.0158332701 118.0066 113 -154.0819911118 0.129E-03 0.3722908354 0.0158337141 123.3086 ========== ================= =========== =============== =============== ================= n_d = 779825 Using pt2-matching weight in selection # PT2 weight 0.9377022 1.066437 # Total weight 0.9377022 2.082598 .. >>>>> [ RES MEM : 4.536415 GB ] [ VIRT MEM : 10.384357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 527.165864 s ] [ CPU TIME: 36141.191193 s ] <<<<< .. * Number of generators 540616 .. >>>>> [ RES MEM : 4.536415 GB ] [ VIRT MEM : 10.384357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 527.167395 s ] [ CPU TIME: 36141.301935 s ] <<<<< .. * Number of selectors 540616 * Number of comb teeth 100 * pt2_n_tasks_max 55 Using pt2-matching weight in selection # PT2 weight 0.9527319 1.049613 # Total weight 0.9527319 2.049744 * Correlation ratio 0.8676824253395585 Summary at N_det = 551420 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.12885803 -154.00743452 # Excit. (au) 0.00000000 0.12142351 # Excit. (eV) 0.00000000 3.30410335 # PT2 -0.07477011 0.00011567 -0.07462433 0.00012391 # rPT2 -0.07359920 0.00011386 -0.07346003 0.00012198 # # E+PT2 -154.20362814 0.00011567 -154.08205885 0.00012391 # E+rPT2 -154.20245723 0.00011386 -154.08089455 0.00012198 # Excit. (au) 0.00000000 0.00016358 0.12156929 0.00016951 # Excit. (eV) 0.00000000 0.00445119 3.30807015 0.00461250 # ============ ============================= ============================= N_det = 551420 N_states = 2 N_sop = 45369 * State 1 < S^2 > = 2.551050188349914E-014 E = -154.128858034410 Variance = 0.373905746293549 PT norm = 0.126132075306427 PT2 = -7.477010765351834E-002 rPT2 = -7.359919593464227E-002 E+PT2 = -154.203628142063 +/- 1.156672786334113E-004 E+rPT2 = -154.202457230344 +/- 1.138559107446559E-004 * State 2 < S^2 > = 4.976049297448878E-010 E = -154.007434522460 Variance = 0.372586756483511 PT norm = 0.125894603416516 PT2 = -7.462433046209103E-002 rPT2 = -7.346002931456698E-002 E+PT2 = -154.082058852922 +/- 1.239090297944126E-004 E+rPT2 = -154.080894551775 +/- 1.219757806156945E-004 ----- Variational Energy difference (au | eV) Delta E = 0.121423511949615 3.30410334524158 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.121569289141042 3.30807014621876 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.121562678569688 3.30789026333962 Energy components ================= State 1 --------- Vnn = 98.8385717800406 Ven = -556.087046876166 Vee = 148.951629882110 Vecp = 0.000000000000000E+000 T = 154.167987179606 State 2 --------- Vnn = 98.8385717800406 Ven = -555.326031157154 Vee = 148.430282451935 Vecp = 0.000000000000000E+000 T = 154.049742402718 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0795 -154.22655132 -0.0948 -154.21667506 -0.1320 -154.21176769 -0.1961 -154.20947663 -0.2640 -154.20855584 -0.3380 -154.20779364 -0.4906 -154.21385699 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0803 -154.09026424 0.13628707 3.70856156 -0.0964 -154.09118603 0.12548903 3.41473175 -0.1328 -154.08868166 0.12308603 3.34934288 -0.1901 -154.08711541 0.12236122 3.32961973 -0.2590 -154.08683465 0.12172119 3.31220366 -0.3418 -154.08616945 0.12162418 3.30956394 -0.4994 -154.08550047 0.12835652 3.49276004 =========== =================== =================== =================== * Number of unique beta determinants 131599 * Number of unique alpha determinants 131599 .. >>>>> [ RES MEM : 4.031391 GB ] [ VIRT MEM : 9.871475 GB ] <<<<< .. .. >>>>> [ WALL TIME: 541.689879 s ] [ CPU TIME: 37158.749946 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 1331324 * Number of threads for diagonalization 72 * Memory(Gb) 2.154494792222977 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1288580423 0.000000 0.212E-02 -154.0074345242 0.000000 0.182E-02 2 -154.1363290245 0.000001 0.356E-03 -154.0139719811 0.000000 0.240E-03 3 -154.1366017578 0.000000 0.505E-04 -154.0141628296 0.000000 0.352E-04 4 -154.1366875483 0.000000 0.124E-04 -154.0142076169 0.000000 0.336E-05 5 -154.1367258760 0.000000 0.360E-05 -154.0142151181 0.000000 0.672E-06 6 -154.1367357716 0.000000 0.893E-06 -154.0142164825 0.000000 0.107E-06 7 -154.1367378343 0.000000 0.200E-06 -154.0142167714 0.000000 0.306E-07 8 -154.1367382855 0.000000 0.500E-07 -154.0142168330 0.000000 0.609E-08 9 -154.1367383951 0.000000 0.853E-08 -154.0142168459 0.000000 0.143E-08 10 -154.1367384141 0.000000 0.141E-08 -154.0142168488 0.000000 0.246E-09 11 -154.1367384172 0.000000 0.225E-09 -154.0142168493 0.000000 0.463E-10 12 -154.1367384177 0.000000 0.393E-10 -154.0142168494 0.000000 0.773E-11 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 5.541977 GB ] [ VIRT MEM : 11.441902 GB ] <<<<< .. .. >>>>> [ WALL TIME: 704.761557 s ] [ CPU TIME: 48147.725309 s ] <<<<< .. .. >>>>> [ RES MEM : 4.173271 GB ] [ VIRT MEM : 9.953609 GB ] <<<<< .. .. >>>>> [ WALL TIME: 704.933265 s ] [ CPU TIME: 48154.602137 s ] <<<<< .. * Energy of state 1 -154.1367384176897 * S^2 of state 1 0.2900244841667519E-10 * Energy of state 2 -154.0142168494475 * S^2 of state 2 0.4927175888088276E-12 * Saved determinants 1331324 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.9527319 1.049613 # Total weight 0.9527319 2.032777 .. >>>>> [ RES MEM : 3.856979 GB ] [ VIRT MEM : 9.602650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 724.685952 s ] [ CPU TIME: 48418.584966 s ] <<<<< .. * Number of generators 1298886 .. >>>>> [ RES MEM : 3.856979 GB ] [ VIRT MEM : 9.602650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 724.689181 s ] [ CPU TIME: 48418.818358 s ] <<<<< .. * Number of selectors 1298886 * Number of comb teeth 100 * pt2_n_tasks_max 130 * PT2 Energy denominator -154.1367384176897 * PT2 Energy denominator -154.0142168494475 .. >>>>> [ RES MEM : 4.310081 GB ] [ VIRT MEM : 10.055401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 725.818559 s ] [ CPU TIME: 48485.227299 s ] <<<<< .. * Number of generators 390736 .. >>>>> [ RES MEM : 4.310081 GB ] [ VIRT MEM : 10.055401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 725.819758 s ] [ CPU TIME: 48485.314121 s ] <<<<< .. * Number of selectors 390736 * Number of comb teeth 100 * pt2_n_tasks_max 40 * Number of tasks 425044 * Number of fragmented tasks 4536 * Number of threads for PT2 72 * Memory (Gb) 9.468299875855445 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2056351569 0.220E-02 0.3528713061 0.0142386505 29.8188 4 -154.2050555016 0.165E-02 0.3492146670 0.0141370951 33.0650 5 -154.2052183799 0.125E-02 0.3516020770 0.0141148933 34.5738 6 -154.2047511947 0.111E-02 0.3497357543 0.0140065246 39.9428 8 -154.2046650030 0.837E-03 0.3493052536 0.0139887090 42.7398 9 -154.2046088979 0.711E-03 0.3492529518 0.0139675393 46.5898 12 -154.2042166117 0.570E-03 0.3468568214 0.0138969867 48.9128 13 -154.2042130420 0.524E-03 0.3469505130 0.0138940213 49.9448 14 -154.2043781956 0.508E-03 0.3478649354 0.0139237759 53.9131 15 -154.2043930483 0.473E-03 0.3476875956 0.0139348359 55.8848 19 -154.2044019582 0.367E-03 0.3483274625 0.0139139055 59.9288 20 -154.2043467971 0.359E-03 0.3483921016 0.0138902189 61.1168 24 -154.2041415884 0.348E-03 0.3470660027 0.0138589524 63.8238 27 -154.2042969817 0.330E-03 0.3478738502 0.0138898152 66.8838 28 -154.2042710929 0.319E-03 0.3476869765 0.0138864111 71.0648 29 -154.2042379617 0.305E-03 0.3475855698 0.0138777198 73.4430 32 -154.2042736226 0.272E-03 0.3474027038 0.0138973797 75.5209 37 -154.2043327729 0.254E-03 0.3475042699 0.0139174672 76.9249 40 -154.2043326134 0.241E-03 0.3476045012 0.0139142996 81.7728 42 -154.2042666420 0.224E-03 0.3470916147 0.0139074958 86.2508 43 -154.2043684597 0.240E-03 0.3477418114 0.0139223220 87.7979 45 -154.2044147588 0.233E-03 0.3480912098 0.0139284113 89.1628 50 -154.2043319938 0.221E-03 0.3476905782 0.0139108058 90.7058 51 -154.2043574248 0.218E-03 0.3478123646 0.0139161533 91.9906 58 -154.2043506700 0.201E-03 0.3477546046 0.0139158852 94.8228 60 -154.2043239430 0.191E-03 0.3476080313 0.0139105175 97.2180 63 -154.2043240565 0.183E-03 0.3476306219 0.0139094473 98.9988 73 -154.2042714716 0.159E-03 0.3474118746 0.0138962701 100.3708 74 -154.2042898378 0.158E-03 0.3474866222 0.0139007892 102.0487 78 -154.2043543591 0.160E-03 0.3478284195 0.0139137466 104.8049 80 -154.2043645759 0.159E-03 0.3478461229 0.0139173621 107.0688 87 -154.2043666449 0.140E-03 0.3478501865 0.0139171266 111.6080 97 -154.2043149959 0.137E-03 0.3477586945 0.0139014184 113.2868 104 -154.2043662432 0.139E-03 0.3480028363 0.0139122104 116.3225 105 -154.2043818825 0.139E-03 0.3480773705 0.0139153955 117.3708 114 -154.2043277923 0.135E-03 0.3477937290 0.0139039166 120.5328 120 -154.2043380481 0.131E-03 0.3478257612 0.0139064906 124.0119 121 -154.2043124501 0.133E-03 0.3476961359 0.0139013389 125.4400 128 -154.2043303799 0.127E-03 0.3477525805 0.0139063905 126.5738 137 -154.2042794806 0.123E-03 0.3474315024 0.0138976636 129.8533 146 -154.2042764839 0.116E-03 0.3473177313 0.0139007722 131.4395 148 -154.2043044738 0.117E-03 0.3474754765 0.0139061742 132.6392 149 -154.2042861128 0.118E-03 0.3473729919 0.0139027321 135.0157 157 -154.2043190054 0.114E-03 0.3475275315 0.0139095917 137.1392 163 -154.2042952989 0.109E-03 0.3473824728 0.0139056441 139.7029 169 -154.2042989798 0.110E-03 0.3474140103 0.0139057947 140.7691 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 5.210831 GB ] [ VIRT MEM : 11.128082 GB ] <<<<< .. .. >>>>> [ WALL TIME: 869.207223 s ] [ CPU TIME: 58643.632045 s ] <<<<< .. * Number of generators 910593 .. >>>>> [ RES MEM : 5.210831 GB ] [ VIRT MEM : 11.128082 GB ] <<<<< .. .. >>>>> [ WALL TIME: 869.209574 s ] [ CPU TIME: 58643.799330 s ] <<<<< .. * Number of selectors 910593 * Number of comb teeth 100 * pt2_n_tasks_max 92 * Number of tasks 1008331 * Number of fragmented tasks 7341 * Number of threads for PT2 72 * Memory (Gb) 9.495996002517641 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0818535143 0.486E-04 0.3486733977 0.0138591238 65.4179 4 -154.0817489094 0.120E-03 0.3472389743 0.0138694633 71.3349 5 -154.0818242484 0.133E-03 0.3475286287 0.0138865940 79.2819 7 -154.0819301400 0.149E-03 0.3471170582 0.0139484403 80.5039 8 -154.0817304051 0.244E-03 0.3460039032 0.0139097796 93.0042 9 -154.0821461949 0.486E-03 0.3481963524 0.0139947507 97.4091 ========== ================= =========== =============== =============== ================= n_d = 1882776 Using pt2-matching weight in selection # PT2 weight 0.9527319 1.049613 # Total weight 0.9527319 2.032777 .. >>>>> [ RES MEM : 5.226410 GB ] [ VIRT MEM : 11.211674 GB ] <<<<< .. .. >>>>> [ WALL TIME: 971.648013 s ] [ CPU TIME: 65757.016042 s ] <<<<< .. * Number of generators 1298886 .. >>>>> [ RES MEM : 5.226410 GB ] [ VIRT MEM : 11.211674 GB ] <<<<< .. .. >>>>> [ WALL TIME: 971.651180 s ] [ CPU TIME: 65757.242354 s ] <<<<< .. * Number of selectors 1298886 * Number of comb teeth 100 * pt2_n_tasks_max 130 Using pt2-matching weight in selection # PT2 weight 0.9665124 1.034648 # Total weight 0.9665124 2.003794 * Correlation ratio 0.8803969964998203 Summary at N_det = 1331324 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.13673842 -154.01421685 # Excit. (au) 0.00000000 0.12252157 # Excit. (eV) 0.00000000 3.33398299 # PT2 -0.06756341 0.00010815 -0.06817769 0.00043686 # rPT2 -0.06663674 0.00010667 -0.06723379 0.00043082 # # E+PT2 -154.20430183 0.00010815 -154.08239454 0.00043686 # E+rPT2 -154.20337516 0.00010667 -154.08145064 0.00043082 # Excit. (au) 0.00000000 0.00015295 0.12190729 0.00045005 # Excit. (eV) 0.00000000 0.00416193 3.31726755 0.01224652 # ============ ============================= ============================= N_det = 1331324 N_states = 2 N_sop = 82260 * State 1 < S^2 > = 2.900244841667519E-011 E = -154.136738417690 Variance = 0.347435105888725 PT norm = 0.117924966912631 PT2 = -6.756340861974999E-002 rPT2 = -6.663673829122913E-002 E+PT2 = -154.204301826309 +/- 1.081505338051884E-004 E+rPT2 = -154.203375155981 +/- 1.066671881194341E-004 * State 2 < S^2 > = 4.927175888088276E-013 E = -154.014216849448 Variance = 0.349673120755262 PT norm = 0.118486761176024 PT2 = -6.817768949701722E-002 rPT2 = -6.723378679542105E-002 E+PT2 = -154.082394538945 +/- 4.368632842480317E-004 E+rPT2 = -154.081450636243 +/- 4.308150236326887E-004 ----- Variational Energy difference (au | eV) Delta E = 0.122521568242234 3.33398299055453 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.121907287364967 3.31726754995404 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.121924519738059 3.31773646689330 Energy components ================= State 1 --------- Vnn = 98.8385717800406 Ven = -556.089028152066 Vee = 148.930122611084 Vecp = 0.000000000000000E+000 T = 154.183595343252 State 2 --------- Vnn = 98.8385717800406 Ven = -555.323630401149 Vee = 148.409650546162 Vecp = 0.000000000000000E+000 T = 154.061191225499 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0736 -154.21216050 -0.0795 -154.21818243 -0.0948 -154.21634742 -0.1320 -154.21246733 -0.1961 -154.21017051 -0.2640 -154.20919350 -0.3380 -154.20842198 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0735 -154.08745549 0.12470501 3.39339748 -0.0803 -154.08887017 0.12931226 3.51876707 -0.0964 -154.09039203 0.12595539 3.42742221 -0.1328 -154.08876821 0.12369912 3.36602571 -0.1901 -154.08738305 0.12278746 3.34121827 -0.2590 -154.08706684 0.12212666 3.32323688 -0.3418 -154.08644499 0.12197699 3.31916424 =========== =================== =================== =================== * Number of unique beta determinants 277451 * Number of unique alpha determinants 277451 .. >>>>> [ RES MEM : 4.659649 GB ] [ VIRT MEM : 10.746861 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1028.277210 s ] [ CPU TIME: 69691.941134 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 3137117 * Number of threads for diagonalization 72 * Memory(Gb) 4.980212956666946 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1328396761 0.001178 0.497E-02 -153.8525849498 0.084274 0.106E+00 2 -154.1442898205 0.000153 0.659E-03 -154.0009463809 0.009242 0.100E-01 3 -154.1453648426 0.000038 0.957E-04 -154.0163830303 0.001705 0.131E-02 4 -154.1455723400 0.000008 0.172E-04 -154.0184943534 0.000405 0.196E-03 5 -154.1456146187 0.000001 0.371E-05 -154.0188377990 0.000094 0.392E-04 6 -154.1456266565 0.000000 0.148E-05 -154.0189181989 0.000034 0.773E-05 7 -154.1456312587 0.000000 0.599E-06 -154.0189350680 0.000019 0.267E-05 8 -154.1456325160 0.000000 0.103E-06 -154.0189387701 0.000011 0.108E-05 9 -154.1456327930 0.000000 0.267E-07 -154.0189394823 0.000006 0.480E-06 10 -154.1456328654 0.000000 0.543E-08 -154.0189396184 0.000002 0.216E-06 11 -154.1456328789 0.000000 0.806E-09 -154.0189396442 0.000001 0.604E-07 12 -154.1456328809 0.000000 0.148E-09 -154.0189396761 0.000000 0.138E-07 13 -154.1456328812 0.000000 0.213E-10 -154.0189396913 0.000000 0.265E-08 14 -154.1456328813 0.000000 0.359E-11 -154.0189396959 0.000000 0.579E-09 1 -154.1456328813 0.000000 0.359E-11 -154.0189396959 0.000000 0.579E-09 2 -154.1456328813 0.000000 0.103E-11 -154.0189396969 0.000000 0.173E-09 3 -154.1456328813 0.000000 0.231E-12 -154.0189396973 0.000000 0.718E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 8.892696 GB ] [ VIRT MEM : 14.967236 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1987.811251 s ] [ CPU TIME: 133770.998200 s ] <<<<< .. .. >>>>> [ RES MEM : 5.386852 GB ] [ VIRT MEM : 11.459900 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1988.195209 s ] [ CPU TIME: 133777.943068 s ] <<<<< .. * Energy of state 1 -154.1456328812603 * S^2 of state 1 0.7026679324261534E-13 * Energy of state 2 -154.0189396972949 * S^2 of state 2 0.1350423297618855E-08 * Saved determinants 3137117 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.9665124 1.034648 # Total weight 0.9665124 1.981865 .. >>>>> [ RES MEM : 4.769047 GB ] [ VIRT MEM : 10.803841 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2035.424165 s ] [ CPU TIME: 134334.599576 s ] <<<<< .. * Number of generators 3052805 .. >>>>> [ RES MEM : 4.769047 GB ] [ VIRT MEM : 10.803841 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2035.431373 s ] [ CPU TIME: 134335.117941 s ] <<<<< .. * Number of selectors 3052805 * Number of comb teeth 100 * pt2_n_tasks_max 306 * PT2 Energy denominator -154.1456328812603 * PT2 Energy denominator -154.0189396972949 .. >>>>> [ RES MEM : 5.828217 GB ] [ VIRT MEM : 11.858414 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2038.070698 s ] [ CPU TIME: 134454.512993 s ] <<<<< .. * Number of generators 1151613 .. >>>>> [ RES MEM : 5.828217 GB ] [ VIRT MEM : 11.858414 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2038.073430 s ] [ CPU TIME: 134454.515665 s ] <<<<< .. * Number of selectors 1151613 * Number of comb teeth 100 * pt2_n_tasks_max 116 * Number of tasks 1232499 * Number of fragmented tasks 4924 * Number of threads for PT2 72 * Memory (Gb) 9.889374943487347 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2022124801 0.154E-02 0.3009279082 0.0112048653 113.7332 4 -154.2020500202 0.102E-02 0.2988623290 0.0112133600 134.8339 5 -154.2026687319 0.998E-03 0.3031717250 0.0112974415 136.2030 6 -154.2030787439 0.912E-03 0.3057691838 0.0113648155 148.8089 7 -154.2029592111 0.769E-03 0.3052014378 0.0113465580 152.1229 8 -154.2031057154 0.679E-03 0.3059799624 0.0113749219 167.1899 9 -154.2034756398 0.690E-03 0.3070164148 0.0114814752 171.3379 12 -154.2041057406 0.694E-03 0.3105785789 0.0116007721 178.2334 14 -154.2044421084 0.670E-03 0.3127082206 0.0116554350 185.0989 18 -154.2050500403 0.659E-03 0.3156936254 0.0117793030 190.8759 19 -154.2049998983 0.629E-03 0.3155198252 0.0117681615 199.4081 20 -154.2048515012 0.614E-03 0.3146498626 0.0117420318 222.4889 28 -154.2049664362 0.437E-03 0.3154902481 0.0117558405 233.5629 29 -154.2050244742 0.423E-03 0.3158887601 0.0117645731 252.4379 34 -154.2051039328 0.360E-03 0.3161348881 0.0117856137 257.6159 41 -154.2049658558 0.291E-03 0.3154089300 0.0117579114 261.7309 42 -154.2049993648 0.286E-03 0.3156005814 0.0117637753 276.8030 43 -154.2050653146 0.311E-03 0.3158954421 0.0117792262 280.2997 47 -154.2050064631 0.288E-03 0.3154800617 0.0117702327 291.9499 53 -154.2049727902 0.275E-03 0.3154292145 0.0117589958 299.6789 62 -154.2049561152 0.243E-03 0.3153651161 0.0117539856 310.7502 78 -154.2052565846 0.220E-03 0.3167694266 0.0118184838 317.5529 85 -154.2052652530 0.207E-03 0.3167713033 0.0118207820 322.4349 87 -154.2052719760 0.200E-03 0.3167677012 0.0118234271 326.5149 89 -154.2052502791 0.200E-03 0.3165848846 0.0118213692 330.1089 92 -154.2052540963 0.193E-03 0.3165937325 0.0118224378 337.2029 93 -154.2052707205 0.193E-03 0.3166809583 0.0118259187 343.4668 107 -154.2052041746 0.171E-03 0.3162576193 0.0118151621 344.5379 110 -154.2052114115 0.169E-03 0.3163113828 0.0118161703 347.3310 114 -154.2052231257 0.168E-03 0.3164082865 0.0118178806 349.6329 117 -154.2052340617 0.165E-03 0.3164733592 0.0118193109 360.8406 120 -154.2052455798 0.163E-03 0.3165220480 0.0118220351 368.6110 126 -154.2052796877 0.159E-03 0.3166598201 0.0118305245 397.2669 157 -154.2050925251 0.142E-03 0.3157213069 0.0117919883 402.5829 160 -154.2050956048 0.141E-03 0.3157688405 0.0117916469 406.1569 161 -154.2050900249 0.140E-03 0.3157523991 0.0117900771 411.6759 170 -154.2050792420 0.135E-03 0.3157327738 0.0117868399 423.2330 175 -154.2050550873 0.133E-03 0.3156092687 0.0117822012 425.6759 191 -154.2050314954 0.123E-03 0.3154869121 0.0117776998 427.7362 197 -154.2050815450 0.120E-03 0.3157474731 0.0117880328 433.4369 198 -154.2050819253 0.119E-03 0.3157571667 0.0117878284 435.8219 201 -154.2050968509 0.118E-03 0.3158362672 0.0117907682 451.2159 202 -154.2050799796 0.119E-03 0.3157543334 0.0117873483 455.7970 229 -154.2051557814 0.109E-03 0.3161913692 0.0118017367 466.3275 255 -154.2051919564 0.100E-03 0.3163636630 0.0118089565 471.8809 264 -154.2052176542 0.100E-03 0.3165177547 0.0118133165 479.0119 277 -154.2052433142 0.993E-04 0.3166448702 0.0118186877 482.1269 287 -154.2052578711 0.963E-04 0.3167511172 0.0118206365 483.1529 302 -154.2052648671 0.933E-04 0.3168440005 0.0118206337 486.2476 308 -154.2052421766 0.895E-04 0.3167320886 0.0118158516 491.3345 311 -154.2052618187 0.894E-04 0.3168331625 0.0118198151 497.8528 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 6.204865 GB ] [ VIRT MEM : 12.849937 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2542.354736 s ] [ CPU TIME: 170065.079209 s ] <<<<< .. * Number of generators 1904901 .. >>>>> [ RES MEM : 6.204865 GB ] [ VIRT MEM : 12.849937 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2542.359207 s ] [ CPU TIME: 170065.396166 s ] <<<<< .. * Number of selectors 1904901 * Number of comb teeth 100 * pt2_n_tasks_max 191 * Number of tasks 2081023 * Number of fragmented tasks 7631 * Number of threads for PT2 72 * Memory (Gb) 9.929494016878307 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0820653657 0.296E-03 0.3291287256 0.0127795092 174.6091 4 -154.0828420838 0.947E-03 0.3338254823 0.0129064612 211.3071 6 -154.0830181730 0.723E-03 0.3345709506 0.0129486016 243.4143 7 -154.0826956815 0.714E-03 0.3325981762 0.0128965787 258.0151 8 -154.0825981305 0.622E-03 0.3315045140 0.0128991290 295.8661 12 -154.0822291199 0.411E-03 0.3293436182 0.0128322894 303.0881 15 -154.0823546122 0.412E-03 0.3307935914 0.0128322908 316.6931 18 -154.0828405367 0.461E-03 0.3332194040 0.0129341770 334.4661 20 -154.0827881888 0.434E-03 0.3328150135 0.0129265956 355.7521 23 -154.0829713457 0.440E-03 0.3333306499 0.0129808921 367.8201 24 -154.0829062993 0.427E-03 0.3328677739 0.0129724569 381.4491 27 -154.0829095578 0.383E-03 0.3327583145 0.0129760996 410.3388 29 -154.0830058268 0.438E-03 0.3331228760 0.0129993346 418.3581 30 -154.0830012394 0.423E-03 0.3330436632 0.0129997860 427.7572 32 -154.0828347199 0.413E-03 0.3321428112 0.0129678974 430.6221 34 -154.0827902055 0.382E-03 0.3318616867 0.0129601361 442.7548 36 -154.0827915521 0.363E-03 0.3319779389 0.0129559316 447.6143 37 -154.0828285508 0.355E-03 0.3321415265 0.0129643883 451.6035 39 -154.0828267750 0.339E-03 0.3322242900 0.0129603037 457.6011 41 -154.0828979518 0.327E-03 0.3325634731 0.0129751417 478.4063 43 -154.0829650117 0.315E-03 0.3327874793 0.0129920508 482.0011 44 -154.0829534113 0.310E-03 0.3326532039 0.0129926245 491.8011 45 -154.0829597390 0.304E-03 0.3327463573 0.0129916264 509.0261 47 -154.0828789129 0.292E-03 0.3323863605 0.0129715405 515.9443 52 -154.0828000372 0.274E-03 0.3319846918 0.0129557178 523.3291 56 -154.0827805212 0.262E-03 0.3317574684 0.0129565098 528.5604 58 -154.0827916996 0.254E-03 0.3317872995 0.0129598840 533.6149 63 -154.0828835852 0.246E-03 0.3323323654 0.0129747294 558.8761 73 -154.0828376928 0.234E-03 0.3321193353 0.0129639065 578.0941 87 -154.0827920198 0.201E-03 0.3319999660 0.0129512311 580.8981 91 -154.0827158532 0.194E-03 0.3315965569 0.0129361991 583.1887 97 -154.0826123192 0.190E-03 0.3311036882 0.0129140526 586.5761 98 -154.0826117111 0.186E-03 0.3310944310 0.0129140574 599.1821 100 -154.0826267768 0.184E-03 0.3311614608 0.0129171247 608.2221 107 -154.0826622355 0.179E-03 0.3312760353 0.0129261646 613.9401 111 -154.0826396129 0.175E-03 0.3311248364 0.0129231642 633.6218 115 -154.0826668466 0.172E-03 0.3313383407 0.0129261303 637.3266 122 -154.0825923394 0.162E-03 0.3309130334 0.0129129916 643.4141 123 -154.0825933523 0.160E-03 0.3309093269 0.0129134154 649.1728 127 -154.0826038931 0.155E-03 0.3309571399 0.0129153745 650.2751 128 -154.0826087715 0.154E-03 0.3309490930 0.0129173182 652.7081 129 -154.0826104407 0.152E-03 0.3309544079 0.0129176770 655.2471 132 -154.0826419751 0.151E-03 0.3311235075 0.0129236261 656.2611 134 -154.0826106676 0.151E-03 0.3309570926 0.0129174841 658.4631 137 -154.0826092869 0.149E-03 0.3309344177 0.0129176300 687.8941 148 -154.0826329090 0.144E-03 0.3310060917 0.0129237674 692.4424 151 -154.0826966574 0.140E-03 0.3313291117 0.0129369661 695.3501 152 -154.0827102769 0.140E-03 0.3314032162 0.0129395944 701.9281 158 -154.0827294416 0.136E-03 0.3314784466 0.0129444175 708.8611 160 -154.0827264705 0.135E-03 0.3314626894 0.0129440504 729.8541 177 -154.0827838574 0.125E-03 0.3317451430 0.0129559719 747.0250 178 -154.0827962472 0.125E-03 0.3318047433 0.0129586092 754.5172 186 -154.0828551388 0.121E-03 0.3320743624 0.0129713407 759.9228 189 -154.0828596260 0.122E-03 0.3321418797 0.0129705856 763.1411 198 -154.0828511842 0.117E-03 0.3321320177 0.0129678741 775.3202 207 -154.0828469445 0.111E-03 0.3321122904 0.0129666151 777.4150 215 -154.0828929062 0.110E-03 0.3323259635 0.0129763764 782.5164 217 -154.0828754327 0.109E-03 0.3322332676 0.0129729525 788.5789 223 -154.0828680120 0.107E-03 0.3322303469 0.0129705299 795.8158 ========== ================= =========== =============== =============== ================= n_d = 4436553 Using pt2-matching weight in selection # PT2 weight 0.9665124 1.034648 # Total weight 0.9665124 1.981865 .. >>>>> [ RES MEM : 6.156307 GB ] [ VIRT MEM : 12.423904 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3349.498812 s ] [ CPU TIME: 226910.109281 s ] <<<<< .. * Number of generators 3052805 .. >>>>> [ RES MEM : 6.156307 GB ] [ VIRT MEM : 12.423904 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3349.505559 s ] [ CPU TIME: 226910.115958 s ] <<<<< .. * Number of selectors 3052805 * Number of comb teeth 100 * pt2_n_tasks_max 306 Using pt2-matching weight in selection # PT2 weight 0.8608949 1.161582 # Total weight 0.8608949 2.225007 * Correlation ratio 0.8944092401599925 Summary at N_det = 3137117 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.14563288 -154.01893970 # Excit. (au) 0.00000000 0.12669318 # Excit. (eV) 0.00000000 3.44749848 # PT2 -0.05965539 0.00008585 -0.06391826 0.00010595 # rPT2 -0.05895822 0.00008484 -0.06309991 0.00010459 # # E+PT2 -154.20528827 0.00008585 -154.08285796 0.00010595 # E+rPT2 -154.20459110 0.00008484 -154.08203961 0.00010459 # Excit. (au) 0.00000000 0.00012141 0.12243031 0.00013636 # Excit. (eV) 0.00000000 0.00330367 3.33149969 0.00371067 # ============ ============================= ============================= N_det = 3137117 N_states = 2 N_sop = 151004 * State 1 < S^2 > = 7.026679324261534E-014 E = -154.145632881260 Variance = 0.316976747107656 PT norm = 0.108742007501649 PT2 = -5.965538846117788E-002 rPT2 = -5.895821789963537E-002 E+PT2 = -154.205288269722 +/- 8.584820107874814E-005 E+rPT2 = -154.204591099160 +/- 8.484492475958656E-005 * State 2 < S^2 > = 1.350423297618855E-009 E = -154.018939697295 Variance = 0.332160696603441 PT norm = 0.113882116837580 PT2 = -6.391826379894461E-002 rPT2 = -6.309991241940505E-002 E+PT2 = -154.082857961094 +/- 1.059496786947545E-004 E+rPT2 = -154.082039609714 +/- 1.045931952646921E-004 ----- Variational Energy difference (au | eV) Delta E = 0.126693183965472 3.44749848063465 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.122430308627705 3.33149968898623 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.122551489445698 3.33479718828995 Energy components ================= State 1 --------- Vnn = 98.8385717800406 Ven = -556.098343548080 Vee = 148.910281517971 Vecp = 0.000000000000000E+000 T = 154.203857368808 State 2 --------- Vnn = 98.8385717800406 Ven = -555.328606474601 Vee = 148.399330355721 Vecp = 0.000000000000000E+000 T = 154.071764641544 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0666 -154.21392751 -0.0736 -154.21316607 -0.0795 -154.21593383 -0.0948 -154.21576154 -0.1320 -154.21290914 -0.1961 -154.21071575 -0.2640 -154.20971680 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0672 -154.09102977 0.12289775 3.34421935 -0.0735 -154.08885470 0.12431137 3.38268606 -0.0803 -154.08919748 0.12673635 3.44867322 -0.0964 -154.09022073 0.12554081 3.41614084 -0.1328 -154.08890966 0.12399948 3.37419902 -0.1901 -154.08762081 0.12309494 3.34958519 -0.2590 -154.08727624 0.12244056 3.33177876 =========== =================== =================== =================== * Number of unique beta determinants 604958 * Number of unique alpha determinants 604958 .. >>>>> [ RES MEM : 6.628677 GB ] [ VIRT MEM : 13.381756 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3580.159801 s ] [ CPU TIME: 242880.296221 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 7573743 * Number of threads for diagonalization 72 * Memory(Gb) 11.83158771321177 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1456328824 0.000000 0.117E-02 -154.0189396985 0.000000 0.108E-02 2 -154.1502433520 0.000000 0.136E-03 -154.0233127008 0.000000 0.115E-03 3 -154.1503773493 0.000000 0.178E-04 -154.0234146002 0.000000 0.164E-04 4 -154.1504060777 0.000000 0.212E-05 -154.0234345622 0.000000 0.875E-06 5 -154.1504119063 0.000000 0.521E-06 -154.0234367725 0.000000 0.152E-06 6 -154.1504136161 0.000000 0.248E-06 -154.0234371205 0.000000 0.401E-07 7 -154.1504142032 0.000000 0.546E-07 -154.0234372024 0.000000 0.826E-08 8 -154.1504143257 0.000000 0.157E-07 -154.0234372239 0.000000 0.328E-08 9 -154.1504143597 0.000000 0.379E-08 -154.0234372302 0.000000 0.105E-08 10 -154.1504143683 0.000000 0.661E-09 -154.0234372321 0.000000 0.272E-09 11 -154.1504143699 0.000000 0.132E-09 -154.0234372327 0.000000 0.505E-10 12 -154.1504143702 0.000000 0.228E-10 -154.0234372328 0.000000 0.994E-11 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 15.197567 GB ] [ VIRT MEM : 22.634205 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6365.576416 s ] [ CPU TIME: 431405.078929 s ] <<<<< .. .. >>>>> [ RES MEM : 7.184795 GB ] [ VIRT MEM : 13.943760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6366.363987 s ] [ CPU TIME: 431412.299100 s ] <<<<< .. * Energy of state 1 -154.1504143701776 * S^2 of state 1 0.1248833903741213E-09 * Energy of state 2 -154.0234372328172 * S^2 of state 2 0.5334811854508819E-11 * Saved determinants 7573743 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.8608949 1.161582 # Total weight 0.8608949 2.217409 .. >>>>> [ RES MEM : 6.710468 GB ] [ VIRT MEM : 13.462284 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6479.519410 s ] [ CPU TIME: 432671.152305 s ] <<<<< .. * Number of generators 7289953 .. >>>>> [ RES MEM : 6.710468 GB ] [ VIRT MEM : 13.462284 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6479.536094 s ] [ CPU TIME: 432672.351281 s ] <<<<< .. * Number of selectors 7289953 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.1504143701776 * PT2 Energy denominator -154.0234372328172 .. >>>>> [ RES MEM : 9.226959 GB ] [ VIRT MEM : 15.986706 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6486.178213 s ] [ CPU TIME: 432926.548558 s ] <<<<< .. * Number of generators 2219178 .. >>>>> [ RES MEM : 9.226959 GB ] [ VIRT MEM : 15.986706 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6486.183217 s ] [ CPU TIME: 432926.553497 s ] <<<<< .. * Number of selectors 2219178 * Number of comb teeth 100 * pt2_n_tasks_max 222 * Number of tasks 2358590 * Number of fragmented tasks 5124 * Number of threads for PT2 72 * Memory (Gb) 10.88116988562047 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2052019661 0.137E-02 0.2961058314 0.0106589652 278.0540 4 -154.2049879020 0.980E-03 0.2951106148 0.0106102627 317.7439 6 -154.2059891002 0.116E-02 0.3010885563 0.0107749168 343.9945 7 -154.2062176828 0.100E-02 0.3014918869 0.0108483195 379.7240 8 -154.2059444371 0.865E-03 0.3000644778 0.0107974984 398.8040 9 -154.2059171209 0.766E-03 0.2990288334 0.0108251771 405.9461 10 -154.2055761340 0.755E-03 0.2966520700 0.0107810216 417.2700 11 -154.2056042000 0.659E-03 0.2968327134 0.0107842180 418.5799 12 -154.2054906898 0.595E-03 0.2964349830 0.0107545575 461.4709 14 -154.2054284609 0.543E-03 0.2963513372 0.0107365291 471.6034 15 -154.2055307835 0.516E-03 0.2969257433 0.0107561487 475.2059 18 -154.2054475421 0.435E-03 0.2963835773 0.0107449818 482.6219 19 -154.2055499398 0.424E-03 0.2968078738 0.0107696662 502.4650 20 -154.2054915919 0.434E-03 0.2966964892 0.0107517981 538.7560 24 -154.2055679046 0.383E-03 0.2975319740 0.0107503887 560.7158 27 -154.2054249340 0.374E-03 0.2968443836 0.0107196778 577.3730 28 -154.2054603427 0.362E-03 0.2970631468 0.0107248266 612.5210 29 -154.2054416773 0.345E-03 0.2971951030 0.0107143032 617.8609 30 -154.2054523105 0.328E-03 0.2972764254 0.0107142616 625.2625 34 -154.2053659073 0.288E-03 0.2967432176 0.0106984157 646.0583 37 -154.2053195141 0.273E-03 0.2966314074 0.0106845084 654.6684 40 -154.2052752909 0.257E-03 0.2963073137 0.0106794719 676.9229 41 -154.2052617195 0.251E-03 0.2962286447 0.0106779756 684.9489 43 -154.2052635650 0.242E-03 0.2962120201 0.0106799909 719.3526 52 -154.2052591819 0.219E-03 0.2961073613 0.0106794460 733.6265 69 -154.2054597544 0.219E-03 0.2971462867 0.0107186126 737.6119 70 -154.2054926632 0.218E-03 0.2973526819 0.0107237428 744.1767 75 -154.2055377150 0.206E-03 0.2976851899 0.0107296022 764.3684 78 -154.2055556414 0.202E-03 0.2977634691 0.0107335683 771.9120 82 -154.2054972174 0.195E-03 0.2973891261 0.0107240817 774.0491 84 -154.2055008037 0.197E-03 0.2974891876 0.0107214516 779.5550 85 -154.2055049129 0.195E-03 0.2975036908 0.0107221726 787.7520 89 -154.2055309080 0.194E-03 0.2976283961 0.0107275330 813.0874 97 -154.2055973349 0.194E-03 0.2980223588 0.0107384585 833.0740 111 -154.2056777466 0.179E-03 0.2984040324 0.0107561111 836.7472 113 -154.2056878860 0.176E-03 0.2984055399 0.0107593107 859.3839 123 -154.2056780635 0.169E-03 0.2982816312 0.0107593698 861.4670 125 -154.2056680585 0.168E-03 0.2982109203 0.0107578810 864.3489 126 -154.2056429550 0.168E-03 0.2980660847 0.0107533886 868.6233 128 -154.2056299208 0.166E-03 0.2979815526 0.0107512954 876.3334 131 -154.2056645850 0.164E-03 0.2981385930 0.0107587679 891.5621 141 -154.2056237208 0.159E-03 0.2979528497 0.0107493644 892.7150 143 -154.2056232984 0.156E-03 0.2979793834 0.0107485235 902.3269 144 -154.2056133864 0.156E-03 0.2979183526 0.0107470288 907.8301 148 -154.2056199434 0.151E-03 0.2979329649 0.0107489466 911.5579 149 -154.2055975800 0.152E-03 0.2977921606 0.0107451282 917.2799 152 -154.2055956941 0.151E-03 0.2977733413 0.0107448712 923.1987 153 -154.2055789028 0.151E-03 0.2976882181 0.0107417559 926.8904 154 -154.2055822035 0.150E-03 0.2977033031 0.0107424488 931.4620 155 -154.2055868120 0.149E-03 0.2977501788 0.0107426221 941.4006 159 -154.2055927377 0.150E-03 0.2978619230 0.0107408732 953.1136 167 -154.2055876286 0.147E-03 0.2978801843 0.0107383570 958.1980 174 -154.2056115025 0.144E-03 0.2980398294 0.0107424395 961.6169 175 -154.2056105849 0.143E-03 0.2980289632 0.0107425145 977.5433 183 -154.2055704683 0.139E-03 0.2977814004 0.0107360287 985.3120 186 -154.2055594608 0.135E-03 0.2976971704 0.0107345672 988.1689 190 -154.2055336599 0.133E-03 0.2975927636 0.0107288433 1002.0713 201 -154.2055578372 0.132E-03 0.2976654100 0.0107349089 1009.3973 210 -154.2056048291 0.129E-03 0.2978774620 0.0107455614 1021.8985 216 -154.2056115165 0.127E-03 0.2979316686 0.0107462837 1022.9909 218 -154.2056485983 0.127E-03 0.2981353791 0.0107534539 1032.2374 229 -154.2056798985 0.124E-03 0.2983249217 0.0107587736 1044.8526 239 -154.2056558825 0.120E-03 0.2982058957 0.0107540229 1069.3314 259 -154.2056667859 0.114E-03 0.2983985581 0.0107522192 1078.4770 264 -154.2056583317 0.112E-03 0.2983516861 0.0107506141 1082.4220 268 -154.2056626073 0.112E-03 0.2983624956 0.0107517312 1098.1411 277 -154.2057171451 0.110E-03 0.2986241909 0.0107632102 1113.7294 278 -154.2057230401 0.110E-03 0.2986595133 0.0107643075 1121.8884 307 -154.2057408339 0.102E-03 0.2987617145 0.0107675671 1136.3412 316 -154.2057343196 0.999E-04 0.2987277795 0.0107662417 1141.1549 322 -154.2057254459 0.984E-04 0.2986858875 0.0107644244 1153.3749 359 -154.2057387614 0.907E-04 0.2987720112 0.0107668612 1158.4225 371 -154.2057233829 0.884E-04 0.2986916783 0.0107640525 1162.3668 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 9.363792 GB ] [ VIRT MEM : 16.753326 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7662.205562 s ] [ CPU TIME: 515662.675557 s ] <<<<< .. * Number of generators 5095789 .. >>>>> [ RES MEM : 9.363792 GB ] [ VIRT MEM : 16.753326 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7662.216732 s ] [ CPU TIME: 515662.686644 s ] <<<<< .. * Number of selectors 5095789 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 5411389 * Number of fragmented tasks 7800 * Number of threads for PT2 72 * Memory (Gb) 11.02959606062621 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0826314105 0.222E-02 0.3131181689 0.0118008604 500.6214 5 -154.0834709676 0.134E-02 0.3167166485 0.0120010510 563.9359 6 -154.0835051354 0.104E-02 0.3172514439 0.0119915284 594.1618 7 -154.0833023440 0.878E-03 0.3165207379 0.0119468937 646.2315 8 -154.0827533344 0.971E-03 0.3131440424 0.0118549369 720.1485 9 -154.0825287135 0.867E-03 0.3121066476 0.0118017991 748.5386 12 -154.0826825899 0.671E-03 0.3127460078 0.0118388764 825.3865 15 -154.0828913243 0.544E-03 0.3138737367 0.0118768257 847.1145 17 -154.0827774717 0.471E-03 0.3130396287 0.0118626710 881.5789 19 -154.0830145437 0.451E-03 0.3141924083 0.0119122035 917.6239 20 -154.0831900733 0.464E-03 0.3149727809 0.0119511519 1009.5739 22 -154.0835703464 0.502E-03 0.3166562829 0.0120353059 1011.9605 24 -154.0833941998 0.469E-03 0.3156421827 0.0120034897 1030.1199 27 -154.0833367405 0.416E-03 0.3153963246 0.0119898791 1076.0397 28 -154.0833207728 0.402E-03 0.3151187384 0.0119929067 1098.6346 29 -154.0833219281 0.387E-03 0.3152204205 0.0119902825 1152.2962 31 -154.0834353395 0.401E-03 0.3159356212 0.0120110950 1179.9166 32 -154.0834769709 0.392E-03 0.3161478921 0.0120189217 1183.0625 33 -154.0834829652 0.380E-03 0.3160908169 0.0120225448 1202.7968 34 -154.0834361682 0.371E-03 0.3158748478 0.0120116471 1248.1325 35 -154.0833929591 0.369E-03 0.3156542371 0.0120026267 1267.7697 36 -154.0833761935 0.358E-03 0.3156110557 0.0119973244 1280.2337 39 -154.0833154747 0.335E-03 0.3153023768 0.0119851422 1302.8926 41 -154.0832170607 0.326E-03 0.3147196699 0.0119680114 1321.1369 42 -154.0831951132 0.319E-03 0.3146012012 0.0119638847 1324.1786 43 -154.0832287838 0.302E-03 0.3147900646 0.0119692117 1375.5737 47 -154.0833016939 0.293E-03 0.3152619163 0.0119813707 1398.9355 48 -154.0833454404 0.292E-03 0.3153903964 0.0119939656 1438.1776 49 -154.0833268114 0.286E-03 0.3152876752 0.0119898935 1460.3246 52 -154.0833104422 0.272E-03 0.3151306313 0.0119888262 1472.2987 60 -154.0831254321 0.270E-03 0.3139026771 0.0119618010 1513.2915 63 -154.0831111865 0.256E-03 0.3138397814 0.0119589586 1559.3346 69 -154.0830886432 0.234E-03 0.3137803810 0.0119525592 1586.5795 71 -154.0830915309 0.228E-03 0.3137681827 0.0119539374 1592.5777 82 -154.0831673334 0.214E-03 0.3141621486 0.0119692823 1633.1500 87 -154.0831919442 0.217E-03 0.3142861966 0.0119744093 1644.6154 88 -154.0831795941 0.215E-03 0.3142152558 0.0119723352 1645.9960 91 -154.0831220757 0.209E-03 0.3139079407 0.0119611182 1670.3685 96 -154.0830902038 0.198E-03 0.3137459804 0.0119550891 1681.7176 97 -154.0830791366 0.196E-03 0.3136807694 0.0119530473 1686.3315 104 -154.0831183070 0.181E-03 0.3139239022 0.0119601988 1701.2165 105 -154.0831486196 0.182E-03 0.3140780372 0.0119663411 1707.9126 107 -154.0831292664 0.179E-03 0.3140466206 0.0119594314 1722.1374 110 -154.0831675380 0.176E-03 0.3142412326 0.0119670722 1734.9227 111 -154.0831632959 0.174E-03 0.3142308645 0.0119658391 1740.3676 113 -154.0832020524 0.173E-03 0.3144888850 0.0119715023 1751.7670 118 -154.0831921319 0.167E-03 0.3144502594 0.0119686604 1764.4340 123 -154.0831775690 0.162E-03 0.3143107844 0.0119680676 1771.7395 124 -154.0831726778 0.160E-03 0.3142757415 0.0119673001 1784.0845 125 -154.0831690526 0.159E-03 0.3142411932 0.0119670239 1807.5696 127 -154.0831833680 0.157E-03 0.3142851825 0.0119706995 1810.0190 131 -154.0831840939 0.155E-03 0.3142925243 0.0119705499 1823.5856 135 -154.0831390493 0.154E-03 0.3140576797 0.0119616627 1855.7030 136 -154.0831440255 0.153E-03 0.3140803286 0.0119626385 1857.8357 141 -154.0831300930 0.150E-03 0.3140000668 0.0119602970 1866.7914 142 -154.0831151652 0.148E-03 0.3139096388 0.0119579176 1881.3520 145 -154.0831157686 0.145E-03 0.3139126307 0.0119578247 1888.9711 149 -154.0831503390 0.144E-03 0.3141473911 0.0119631775 1890.8687 151 -154.0831531122 0.143E-03 0.3141406162 0.0119646267 1896.4241 153 -154.0831708531 0.142E-03 0.3142011219 0.0119693744 1928.0620 155 -154.0831429314 0.142E-03 0.3140331628 0.0119646074 1951.8107 161 -154.0831121461 0.136E-03 0.3138860031 0.0119579334 1961.2045 162 -154.0831057343 0.136E-03 0.3138523975 0.0119566754 1972.3737 168 -154.0831374163 0.133E-03 0.3140088915 0.0119632148 1977.2314 170 -154.0831497361 0.132E-03 0.3140526100 0.0119662390 1998.0892 172 -154.0831726754 0.131E-03 0.3141766155 0.0119704658 2001.4520 176 -154.0831906971 0.130E-03 0.3142653149 0.0119742295 2010.5959 177 -154.0831885397 0.129E-03 0.3142400463 0.0119742042 2026.6537 181 -154.0831724700 0.126E-03 0.3141469877 0.0119711280 2047.6476 185 -154.0831497352 0.124E-03 0.3140188245 0.0119668597 2055.3223 186 -154.0831405362 0.124E-03 0.3139613820 0.0119653105 2071.1446 192 -154.0831525790 0.120E-03 0.3140257280 0.0119676046 2073.7578 193 -154.0831490377 0.119E-03 0.3140008549 0.0119670851 2075.6201 194 -154.0831512603 0.119E-03 0.3140053487 0.0119677193 2090.7244 195 -154.0831527411 0.118E-03 0.3140215821 0.0119677417 2107.4941 212 -154.0831066071 0.112E-03 0.3137383582 0.0119602429 2108.5145 213 -154.0831034596 0.112E-03 0.3137280135 0.0119594531 2120.8860 216 -154.0830912815 0.111E-03 0.3136570054 0.0119571958 2132.5316 217 -154.0830903704 0.111E-03 0.3136519519 0.0119569711 2143.1953 224 -154.0831133947 0.110E-03 0.3137852630 0.0119614488 2153.8596 ========== ================= =========== =============== =============== ================= n_d = 10710890 Using pt2-matching weight in selection # PT2 weight 0.8608949 1.161582 # Total weight 0.8608949 2.217409 .. >>>>> [ RES MEM : 9.474422 GB ] [ VIRT MEM : 15.887951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9842.828548 s ] [ CPU TIME: 668737.717947 s ] <<<<< .. * Number of generators 7289953 .. >>>>> [ RES MEM : 9.474422 GB ] [ VIRT MEM : 15.887951 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9842.844002 s ] [ CPU TIME: 668737.733317 s ] <<<<< .. * Number of selectors 7289953 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 0.7386532 1.353815 # Total weight 0.7386532 2.584374 * Correlation ratio 0.9020948957318010 Summary at N_det = 7573743 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.15041437 -154.02343723 # Excit. (au) 0.00000000 0.12697714 # Excit. (eV) 0.00000000 3.45522525 # PT2 -0.05530901 0.00008845 -0.05967016 0.00010861 # rPT2 -0.05472000 0.00008750 -0.05896496 0.00010733 # # E+PT2 -154.20572338 0.00008845 -154.08310740 0.00010861 # E+rPT2 -154.20513437 0.00008750 -154.08240219 0.00010733 # Excit. (au) 0.00000000 0.00012508 0.12261599 0.00014007 # Excit. (eV) 0.00000000 0.00340366 3.33655225 0.00381144 # ============ ============================= ============================= N_det = 7573743 N_states = 2 N_sop = 247555 * State 1 < S^2 > = 1.248833903741213E-010 E = -154.150414370178 Variance = 0.298691678267373 PT norm = 0.103749951699859 PT2 = -5.530901277173063E-002 rPT2 = -5.472000377946724E-002 E+PT2 = -154.205723382949 +/- 8.844655322069437E-005 E+rPT2 = -154.205134373957 +/- 8.750464859121383E-005 * State 2 < S^2 > = 5.334811854508819E-012 E = -154.023437232817 Variance = 0.313771188244500 PT norm = 0.109360576030891 PT2 = -5.967016354823754E-002 rPT2 = -5.896495823863931E-002 E+PT2 = -154.083107396365 +/- 1.086104649090529E-004 E+rPT2 = -154.082402191056 +/- 1.073268639940013E-004 ----- Variational Energy difference (au | eV) Delta E = 0.126977137360370 3.45522524909089 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.122615986583863 3.33655224549881 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.122732182901188 3.33971410957780 Energy components ================= State 1 --------- Vnn = 98.8385717800406 Ven = -556.104249243380 Vee = 148.900318684779 Vecp = 0.000000000000000E+000 T = 154.214944408382 State 2 --------- Vnn = 98.8385717800406 Ven = -555.335395576977 Vee = 148.391047127597 Vecp = 0.000000000000000E+000 T = 154.082339436522 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0590 -154.21214865 -0.0666 -154.21331775 -0.0736 -154.21303639 -0.0795 -154.21501402 -0.0948 -154.21525071 -0.1320 -154.21308754 -0.1961 -154.21106223 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0631 -154.08757265 0.12457600 3.38988703 -0.0672 -154.08922540 0.12409235 3.37672611 -0.0735 -154.08871021 0.12432618 3.38308889 -0.0803 -154.08901169 0.12600233 3.42869942 -0.0964 -154.08992690 0.12532380 3.41023571 -0.1328 -154.08893093 0.12415662 3.37847495 -0.1901 -154.08775922 0.12330302 3.35524736 =========== =================== =================== =================== * Number of unique beta determinants 1170697 * Number of unique alpha determinants 1170697 .. >>>>> [ RES MEM : 12.120399 GB ] [ VIRT MEM : 19.907246 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11060.662780 s ] [ CPU TIME: 753586.230300 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 18284663 * Number of threads for diagonalization 72 * Memory(Gb) 27.70772647112608 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1504143713 0.000000 0.982E-03 -154.0234372342 0.000000 0.129E-02 2 -154.1545169459 0.000000 0.935E-04 -154.0289456752 0.000000 0.176E-03 3 -154.1546163486 0.000000 0.131E-04 -154.0290839698 0.000000 0.197E-04 4 -154.1546348141 0.000000 0.890E-06 -154.0291093919 0.000000 0.972E-06 5 -154.1546372977 0.000000 0.189E-06 -154.0291118883 0.000000 0.222E-06 6 -154.1546377606 0.000000 0.484E-07 -154.0291123188 0.000000 0.315E-07 7 -154.1546378979 0.000000 0.145E-07 -154.0291124006 0.000000 0.760E-08 8 -154.1546379382 0.000000 0.359E-08 -154.0291124169 0.000000 0.195E-08 9 -154.1546379465 0.000000 0.871E-09 -154.0291124213 0.000000 0.641E-09 10 -154.1546379486 0.000000 0.227E-09 -154.0291124226 0.000000 0.171E-09 11 -154.1546379491 0.000000 0.483E-10 -154.0291124230 0.000000 0.479E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 30.651821 GB ] [ VIRT MEM : 40.888706 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24418.690513 s ] [ CPU TIME: 1683029.832291 s ] <<<<< .. .. >>>>> [ RES MEM : 11.988167 GB ] [ VIRT MEM : 19.770523 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24420.476273 s ] [ CPU TIME: 1683037.764380 s ] <<<<< .. * Energy of state 1 -154.1546379490886 * S^2 of state 1 0.1555285659599703E-10 * Energy of state 2 -154.0291124230444 * S^2 of state 2 0.1392755131027903E-11 * Saved determinants 18284663 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.7386532 1.353815 # Total weight 0.7386532 2.583318 .. >>>>> [ RES MEM : 11.820744 GB ] [ VIRT MEM : 17.445145 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24682.073341 s ] [ CPU TIME: 1685656.217955 s ] <<<<< .. * Number of generators 17584922 .. >>>>> [ RES MEM : 11.820744 GB ] [ VIRT MEM : 17.445145 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24682.112860 s ] [ CPU TIME: 1685659.056879 s ] <<<<< .. * Number of selectors 17584922 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.1546379490886 * PT2 Energy denominator -154.0291124230444 .. >>>>> [ RES MEM : 17.896259 GB ] [ VIRT MEM : 23.545078 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24699.266029 s ] [ CPU TIME: 1686289.809922 s ] <<<<< .. * Number of generators 4190928 .. >>>>> [ RES MEM : 17.896259 GB ] [ VIRT MEM : 23.545078 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24699.275216 s ] [ CPU TIME: 1686289.819030 s ] <<<<< .. * Number of selectors 4190928 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 4412471 * Number of fragmented tasks 5231 * Number of threads for PT2 72 * Memory (Gb) 13.24202218115330 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2067725845 0.179E-02 0.2850777850 0.0100141580 595.9731 4 -154.2057762237 0.170E-02 0.2803653483 0.0097947843 667.2501 5 -154.2067726070 0.165E-02 0.2854695046 0.0099948239 763.2530 6 -154.2066656298 0.130E-02 0.2847300838 0.0099756646 871.1280 7 -154.2061564697 0.122E-02 0.2821895480 0.0098720191 914.9115 8 -154.2060312173 0.105E-02 0.2816400429 0.0098467552 1001.3291 9 -154.2061969661 0.950E-03 0.2829263706 0.0098611747 1079.2171 12 -154.2061008085 0.746E-03 0.2828523709 0.0098278416 1138.6930 14 -154.2063792618 0.727E-03 0.2843657115 0.0098830621 1173.5529 15 -154.2064601389 0.681E-03 0.2847823488 0.0098978948 1199.1680 17 -154.2066045099 0.612E-03 0.2858295431 0.0099157196 1225.4570 18 -154.2068663803 0.633E-03 0.2870011632 0.0099752661 1257.4060 19 -154.2068148334 0.600E-03 0.2867877152 0.0099626961 1312.8975 20 -154.2068621386 0.549E-03 0.2868983758 0.0099765058 1342.7450 23 -154.2069452509 0.468E-03 0.2870781600 0.0100033474 1353.1920 24 -154.2070322078 0.456E-03 0.2875756839 0.0100199678 1412.9390 25 -154.2071164436 0.425E-03 0.2878662761 0.0100423790 1423.5471 27 -154.2071473566 0.411E-03 0.2878232555 0.0100556386 1459.8829 28 -154.2070588104 0.402E-03 0.2871323448 0.0100462737 1505.2770 29 -154.2069991061 0.396E-03 0.2868111077 0.0100351398 1539.4779 30 -154.2069824413 0.380E-03 0.2868161853 0.0100288100 1567.0000 31 -154.2070100116 0.369E-03 0.2870475618 0.0100310381 1569.6530 32 -154.2070293183 0.361E-03 0.2871751566 0.0100343839 1600.8790 34 -154.2070441392 0.343E-03 0.2872308843 0.0100376775 1657.2213 37 -154.2069747397 0.339E-03 0.2869703919 0.0100209903 1683.0860 39 -154.2069921589 0.329E-03 0.2870944533 0.0100233333 1698.0249 41 -154.2069199973 0.320E-03 0.2867330898 0.0100098860 1703.4771 42 -154.2068132897 0.326E-03 0.2861253746 0.0099905525 1732.4163 43 -154.2068246770 0.317E-03 0.2861818959 0.0099928221 1744.8360 47 -154.2068511189 0.300E-03 0.2863559553 0.0099971192 1774.3554 51 -154.2068141573 0.296E-03 0.2861065593 0.0099916470 1778.0531 52 -154.2067521926 0.299E-03 0.2856870166 0.0099824959 1784.9461 53 -154.2067547461 0.295E-03 0.2857166462 0.0099825119 1799.3672 58 -154.2066298277 0.293E-03 0.2849924588 0.0099595039 1829.2090 62 -154.2065482193 0.293E-03 0.2845917749 0.0099430314 1837.7860 63 -154.2065637836 0.289E-03 0.2847404249 0.0099436864 1842.3584 64 -154.2065485536 0.285E-03 0.2846149052 0.0099420170 1846.4570 65 -154.2065286476 0.281E-03 0.2845405565 0.0099372838 1862.2975 69 -154.2065945912 0.269E-03 0.2849211236 0.0099501211 1877.1870 73 -154.2065779211 0.255E-03 0.2848537675 0.0099460879 1886.5749 74 -154.2065739623 0.251E-03 0.2848079844 0.0099462224 1890.2491 76 -154.2064988173 0.245E-03 0.2844263294 0.0099312613 1902.3996 77 -154.2065697810 0.252E-03 0.2848108430 0.0099449647 1930.2507 81 -154.2065474308 0.241E-03 0.2847437349 0.0099388154 1935.0664 82 -154.2065707095 0.239E-03 0.2848583599 0.0099434727 1955.9670 85 -154.2065306264 0.238E-03 0.2845933384 0.0099372223 1972.1720 89 -154.2065433259 0.228E-03 0.2846937973 0.0099384778 1980.6249 91 -154.2066060473 0.233E-03 0.2849852382 0.0099518552 2018.1700 96 -154.2067206647 0.232E-03 0.2856687693 0.0099722890 2019.5275 97 -154.2067027039 0.230E-03 0.2855565607 0.0099694878 2022.0882 98 -154.2067048433 0.228E-03 0.2855182013 0.0099714057 2033.9927 103 -154.2066514027 0.221E-03 0.2852775523 0.0099599664 2051.5423 104 -154.2066707160 0.220E-03 0.2854130055 0.0099627915 2061.8478 105 -154.2066485861 0.219E-03 0.2852464802 0.0099601339 2074.9701 111 -154.2066780893 0.210E-03 0.2853731229 0.0099666181 2089.4418 113 -154.2066585401 0.207E-03 0.2852381761 0.0099637268 2090.9552 114 -154.2066626014 0.205E-03 0.2852420701 0.0099651954 2095.4659 120 -154.2066395218 0.196E-03 0.2850436949 0.0099628493 2111.0161 123 -154.2066156489 0.192E-03 0.2849286377 0.0099578120 2130.4440 124 -154.2066079212 0.191E-03 0.2848714527 0.0099567427 2157.1679 126 -154.2065566351 0.185E-03 0.2846150200 0.0099459132 2165.7465 131 -154.2066218018 0.182E-03 0.2849045777 0.0099601129 2186.1732 134 -154.2066221359 0.177E-03 0.2849118129 0.0099599751 2197.3950 138 -154.2066021746 0.174E-03 0.2848214932 0.0099554549 2204.2871 141 -154.2065822971 0.171E-03 0.2846895908 0.0099523025 2207.6833 142 -154.2066008534 0.171E-03 0.2847701727 0.0099564642 2209.1160 143 -154.2066313639 0.172E-03 0.2849210437 0.0099628878 2224.0057 145 -154.2066249544 0.171E-03 0.2848865061 0.0099615235 2257.2690 153 -154.2066303002 0.165E-03 0.2848919853 0.0099635707 2265.0361 154 -154.2066008698 0.164E-03 0.2846393654 0.0099607108 2280.9794 156 -154.2065900011 0.163E-03 0.2846133890 0.0099576531 2286.3418 157 -154.2065754420 0.163E-03 0.2845376114 0.0099546791 2298.3390 163 -154.2066123834 0.159E-03 0.2847325559 0.0099619664 2304.0140 165 -154.2066322115 0.158E-03 0.2848109922 0.0099667471 2339.9860 170 -154.2066179840 0.156E-03 0.2846918123 0.0099652863 2346.2625 171 -154.2066132397 0.155E-03 0.2846963021 0.0099635361 2348.9481 175 -154.2065889733 0.154E-03 0.2845505753 0.0099591504 2370.1113 181 -154.2065744812 0.152E-03 0.2844609355 0.0099569573 2389.9810 182 -154.2065660317 0.152E-03 0.2844249889 0.0099550179 2391.8166 187 -154.2065870380 0.149E-03 0.2845582018 0.0099585083 2394.4753 188 -154.2065832704 0.148E-03 0.2845136386 0.0099586127 2397.1396 189 -154.2065961936 0.148E-03 0.2845801997 0.0099612095 2400.2593 190 -154.2065798850 0.148E-03 0.2845118362 0.0099575972 2412.1170 192 -154.2065809454 0.147E-03 0.2845056043 0.0099582158 2422.8580 193 -154.2065826372 0.146E-03 0.2844863529 0.0099594609 2430.6623 198 -154.2065571323 0.141E-03 0.2843108578 0.0099558209 2452.0176 214 -154.2065024608 0.133E-03 0.2841229011 0.0099422790 2458.5318 215 -154.2065139342 0.132E-03 0.2841698606 0.0099449886 2477.8198 217 -154.2065077581 0.131E-03 0.2841399462 0.0099436620 2485.3765 223 -154.2064700385 0.127E-03 0.2839410115 0.0099362822 2496.0132 224 -154.2064768895 0.126E-03 0.2839701411 0.0099378235 2519.5320 232 -154.2064653173 0.125E-03 0.2839185421 0.0099354021 2534.2352 244 -154.2065253047 0.122E-03 0.2842514498 0.0099466453 2544.3960 251 -154.2065207803 0.120E-03 0.2842379464 0.0099452710 2549.7718 253 -154.2065250405 0.123E-03 0.2842558211 0.0099461837 2554.3261 257 -154.2065318697 0.121E-03 0.2842922001 0.0099475006 2570.2718 263 -154.2065279768 0.119E-03 0.2842643747 0.0099470100 2587.8130 264 -154.2065185671 0.119E-03 0.2842108445 0.0099452260 2593.8670 270 -154.2065221898 0.117E-03 0.2842496032 0.0099452049 2618.8736 279 -154.2064954716 0.115E-03 0.2841253223 0.0099394985 2630.7294 284 -154.2064565711 0.112E-03 0.2839237576 0.0099316352 2657.6176 293 -154.2064906347 0.112E-03 0.2840853557 0.0099388214 2667.0532 298 -154.2064917949 0.112E-03 0.2840756578 0.0099395455 2672.8950 307 -154.2064823515 0.110E-03 0.2840356632 0.0099374201 2680.1580 310 -154.2064800650 0.109E-03 0.2840189706 0.0099371647 2700.9140 325 -154.2064246351 0.108E-03 0.2837422475 0.0099257416 2703.5481 328 -154.2064372713 0.107E-03 0.2838082457 0.0099281552 2716.5559 331 -154.2064346597 0.107E-03 0.2837936265 0.0099276609 2723.9505 342 -154.2064437688 0.106E-03 0.2837933393 0.0099311103 2736.8900 350 -154.2064546276 0.105E-03 0.2838417049 0.0099334981 2744.5813 357 -154.2064184595 0.101E-03 0.2836508032 0.0099264711 2752.6012 358 -154.2064222385 0.101E-03 0.2836721206 0.0099272037 2767.8867 364 -154.2064259107 0.999E-04 0.2836865977 0.0099280086 2773.6660 384 -154.2064130640 0.966E-04 0.2836555771 0.0099242144 2775.9559 386 -154.2064041655 0.963E-04 0.2836037912 0.0099226023 2779.7082 393 -154.2064030231 0.952E-04 0.2836028461 0.0099222083 2801.4023 405 -154.2064074136 0.928E-04 0.2836365591 0.0099226856 2813.4775 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 16.406902 GB ] [ VIRT MEM : 24.088135 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27540.096441 s ] [ CPU TIME: 1886200.079867 s ] <<<<< .. * Number of generators 13469855 .. >>>>> [ RES MEM : 16.406902 GB ] [ VIRT MEM : 24.088135 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27540.125472 s ] [ CPU TIME: 1886200.108771 s ] <<<<< .. * Number of selectors 13469855 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 13789620 * Number of fragmented tasks 7930 * Number of threads for PT2 72 * Memory (Gb) 13.70072224680334 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0842383656 0.115E-02 0.2948788146 0.0108628864 798.1843 4 -154.0847914555 0.975E-03 0.2977613225 0.0109719652 909.2318 5 -154.0843778584 0.847E-03 0.2956261722 0.0108923119 1080.9374 6 -154.0838031756 0.943E-03 0.2927834831 0.0107778886 1140.6774 7 -154.0834605622 0.871E-03 0.2907398739 0.0107181140 1237.8385 8 -154.0836619242 0.779E-03 0.2916618235 0.0107661258 1354.0060 9 -154.0840144028 0.727E-03 0.2930026871 0.0108545058 1459.3263 10 -154.0840400431 0.649E-03 0.2924469575 0.0108822392 1496.3473 12 -154.0839418647 0.525E-03 0.2917932187 0.0108644314 1625.0726 14 -154.0839140128 0.451E-03 0.2916319720 0.0108590846 1648.8063 15 -154.0840218235 0.434E-03 0.2924092867 0.0108725441 1690.2854 18 -154.0838825329 0.467E-03 0.2912278802 0.0108622490 1786.8013 19 -154.0838772931 0.441E-03 0.2913065619 0.0108604717 1864.2621 20 -154.0838438515 0.413E-03 0.2911529181 0.0108531174 1974.8112 22 -154.0839453246 0.381E-03 0.2917352030 0.0108715660 1986.2013 23 -154.0839283170 0.349E-03 0.2915263908 0.0108721109 1989.9907 24 -154.0839326054 0.334E-03 0.2916048119 0.0108708752 2074.6950 25 -154.0839064810 0.321E-03 0.2914194384 0.0108662242 2116.1951 27 -154.0838018582 0.327E-03 0.2907860059 0.0108494089 2189.3203 28 -154.0837110609 0.328E-03 0.2903537368 0.0108302572 2261.2772 29 -154.0836987009 0.316E-03 0.2903701532 0.0108244505 2294.5299 30 -154.0838287556 0.333E-03 0.2910525328 0.0108503946 2418.0333 32 -154.0837166820 0.343E-03 0.2904587593 0.0108288945 2444.3745 33 -154.0837042857 0.333E-03 0.2904721479 0.0108239867 2482.3393 34 -154.0836917336 0.324E-03 0.2903054000 0.0108245472 2545.6403 35 -154.0836322490 0.321E-03 0.2900831907 0.0108107366 2563.3495 36 -154.0836174852 0.313E-03 0.2899735680 0.0108084397 2569.9292 37 -154.0837285612 0.325E-03 0.2906497063 0.0108271995 2573.7183 39 -154.0836958856 0.305E-03 0.2904812256 0.0108198691 2603.8371 40 -154.0836721696 0.298E-03 0.2902560563 0.0108180834 2626.6232 41 -154.0835637832 0.296E-03 0.2896643867 0.0107973199 2717.2828 42 -154.0835461219 0.289E-03 0.2895391666 0.0107945640 2775.1444 43 -154.0835523152 0.282E-03 0.2895476138 0.0107963408 2795.5414 45 -154.0835990116 0.276E-03 0.2897546875 0.0108085477 2827.8392 47 -154.0835827662 0.264E-03 0.2895951091 0.0108081045 2919.8714 50 -154.0836841762 0.252E-03 0.2902676234 0.0108240108 2980.9313 53 -154.0838137100 0.255E-03 0.2909788708 0.0108481549 2998.0631 55 -154.0838280264 0.250E-03 0.2911939280 0.0108460791 3010.2203 56 -154.0838213535 0.246E-03 0.2912139594 0.0108426595 3021.2242 58 -154.0837622199 0.241E-03 0.2909586552 0.0108285418 3067.3430 61 -154.0837387836 0.233E-03 0.2908912668 0.0108224721 3108.0323 62 -154.0837242667 0.229E-03 0.2907833380 0.0108207950 3125.3845 63 -154.0837216875 0.226E-03 0.2908069757 0.0108193403 3155.3236 65 -154.0837354846 0.219E-03 0.2908639665 0.0108227966 3165.2214 67 -154.0837408686 0.214E-03 0.2908560069 0.0108254017 3202.6866 69 -154.0837686615 0.210E-03 0.2910865065 0.0108284814 3247.7683 78 -154.0837461473 0.194E-03 0.2911674142 0.0108167071 3289.8927 79 -154.0837237221 0.192E-03 0.2910482540 0.0108124553 3295.2404 80 -154.0836944123 0.192E-03 0.2908847153 0.0108069362 3330.0643 85 -154.0836284912 0.187E-03 0.2905462488 0.0107931309 3365.2443 86 -154.0836148316 0.185E-03 0.2904790078 0.0107902969 3379.1386 87 -154.0836226387 0.183E-03 0.2904799093 0.0107929959 3396.1140 91 -154.0835862632 0.189E-03 0.2902830180 0.0107865337 3421.0179 92 -154.0835579514 0.187E-03 0.2901432357 0.0107807243 3427.4017 93 -154.0835770577 0.186E-03 0.2902552645 0.0107840685 3435.9725 96 -154.0835898962 0.185E-03 0.2903929013 0.0107840070 3468.5416 97 -154.0835837401 0.183E-03 0.2903737384 0.0107823123 3472.8981 98 -154.0836067209 0.184E-03 0.2904561318 0.0107878876 3478.5102 100 -154.0836057892 0.181E-03 0.2904580992 0.0107874950 3501.2844 101 -154.0836036757 0.179E-03 0.2904645297 0.0107865568 3521.5662 104 -154.0836095550 0.170E-03 0.2904810275 0.0107883791 3542.3212 105 -154.0836031591 0.168E-03 0.2904765899 0.0107861358 3557.3714 107 -154.0835785249 0.167E-03 0.2903899521 0.0107802653 3586.3434 111 -154.0836154544 0.166E-03 0.2906079836 0.0107860009 3587.9312 112 -154.0836214534 0.164E-03 0.2905784323 0.0107893423 3609.1338 113 -154.0835827403 0.163E-03 0.2903228918 0.0107836783 3627.4795 114 -154.0835904022 0.162E-03 0.2903723763 0.0107847980 3659.2239 120 -154.0835924023 0.157E-03 0.2905254768 0.0107812949 3703.1272 123 -154.0835578364 0.156E-03 0.2903033473 0.0107756166 3716.6232 124 -154.0835321193 0.155E-03 0.2901527478 0.0107712943 3732.0635 125 -154.0835164385 0.155E-03 0.2900908340 0.0107676492 3740.7252 126 -154.0835226469 0.154E-03 0.2901355351 0.0107683754 3779.7156 129 -154.0835312376 0.150E-03 0.2901224589 0.0107718794 3799.8983 131 -154.0835091183 0.149E-03 0.2900061674 0.0107676350 3811.8187 134 -154.0834998377 0.148E-03 0.2899674462 0.0107654599 3838.8169 137 -154.0834955315 0.148E-03 0.2899271139 0.0107649676 3870.1747 141 -154.0835230207 0.147E-03 0.2900331461 0.0107714054 3884.9978 143 -154.0835830314 0.144E-03 0.2903502673 0.0107834522 3894.1893 144 -154.0835723434 0.143E-03 0.2902943810 0.0107813212 3934.7232 148 -154.0835534666 0.142E-03 0.2901967536 0.0107775042 3941.1230 152 -154.0835505487 0.140E-03 0.2901534156 0.0107781895 3976.8905 153 -154.0835679264 0.140E-03 0.2902541119 0.0107811519 3992.2351 154 -154.0835708763 0.139E-03 0.2902594203 0.0107819832 4036.8714 157 -154.0835566408 0.138E-03 0.2901853794 0.0107792865 4038.0655 158 -154.0835637937 0.137E-03 0.2902287898 0.0107803917 4052.3680 159 -154.0835511263 0.137E-03 0.2901497402 0.0107783666 4073.0473 162 -154.0835192703 0.135E-03 0.2899823335 0.0107721024 4075.6500 163 -154.0835002292 0.135E-03 0.2898843014 0.0107683481 4082.9345 165 -154.0834896460 0.134E-03 0.2898077562 0.0107668407 4112.7415 169 -154.0834928865 0.134E-03 0.2898438050 0.0107669441 4119.9492 170 -154.0835082553 0.134E-03 0.2899163939 0.0107701538 4130.0038 171 -154.0835082443 0.133E-03 0.2899174430 0.0107700464 4181.9243 174 -154.0835054475 0.131E-03 0.2899148879 0.0107691623 4187.6712 175 -154.0835477028 0.131E-03 0.2901520586 0.0107767337 4196.9196 176 -154.0835379627 0.130E-03 0.2901064461 0.0107747151 4206.0999 177 -154.0835381166 0.129E-03 0.2901077584 0.0107747089 4207.1536 180 -154.0835360988 0.128E-03 0.2900867084 0.0107747837 4218.9979 181 -154.0835518927 0.128E-03 0.2901669403 0.0107780967 4243.8182 182 -154.0835579341 0.127E-03 0.2901990381 0.0107791812 4257.0758 185 -154.0835488939 0.127E-03 0.2901351858 0.0107778290 4261.6838 186 -154.0835439561 0.126E-03 0.2901299583 0.0107762466 4263.5082 188 -154.0835381562 0.124E-03 0.2900266149 0.0107774045 4292.8364 190 -154.0835278783 0.124E-03 0.2899799775 0.0107751293 4312.5353 191 -154.0835271242 0.123E-03 0.2899854783 0.0107747332 4319.0474 193 -154.0835269491 0.122E-03 0.2899745848 0.0107749519 4335.8474 197 -154.0835350704 0.121E-03 0.2900259080 0.0107760600 4351.7674 198 -154.0835409562 0.122E-03 0.2900415512 0.0107778853 4355.8674 203 -154.0835564708 0.119E-03 0.2901538370 0.0107798851 4381.1746 207 -154.0835875752 0.118E-03 0.2904042463 0.0107829773 4400.6135 214 -154.0836245781 0.119E-03 0.2906707398 0.0107880265 4418.6977 215 -154.0835845388 0.120E-03 0.2903695821 0.0107827039 4456.7823 218 -154.0835880060 0.119E-03 0.2903959247 0.0107831560 4470.6567 226 -154.0836130833 0.121E-03 0.2905158994 0.0107880766 4515.1578 231 -154.0836131125 0.119E-03 0.2904762063 0.0107890623 4531.0601 232 -154.0836061466 0.118E-03 0.2904409593 0.0107876039 4535.7018 234 -154.0836375703 0.120E-03 0.2906188614 0.0107934201 4536.7437 235 -154.0836190763 0.121E-03 0.2905217879 0.0107899625 4549.0079 241 -154.0836233395 0.118E-03 0.2905773815 0.0107896178 4590.8928 247 -154.0836181031 0.118E-03 0.2905543017 0.0107885489 4596.1167 250 -154.0836025762 0.117E-03 0.2904750467 0.0107853467 4615.5570 255 -154.0836138285 0.114E-03 0.2905237098 0.0107878698 4648.5037 258 -154.0836275214 0.114E-03 0.2905904151 0.0107906602 4658.9561 261 -154.0836180004 0.113E-03 0.2905393140 0.0107888738 4663.9197 263 -154.0836189466 0.112E-03 0.2905532717 0.0107887866 4684.6308 265 -154.0836204155 0.112E-03 0.2905827696 0.0107884910 4693.6730 267 -154.0836240082 0.111E-03 0.2906043087 0.0107889895 4701.7928 270 -154.0836236276 0.110E-03 0.2905899045 0.0107892203 4709.2266 271 -154.0836328328 0.110E-03 0.2906529127 0.0107906071 4733.9554 272 -154.0836242268 0.110E-03 0.2906063660 0.0107889546 4779.7839 284 -154.0836142178 0.106E-03 0.2906062578 0.0107850819 4799.1247 285 -154.0836221154 0.106E-03 0.2906532617 0.0107864302 4839.0695 302 -154.0835810823 0.104E-03 0.2903880266 0.0107799419 4842.2043 305 -154.0835717841 0.104E-03 0.2903385171 0.0107781137 4847.5582 306 -154.0835641780 0.103E-03 0.2902975627 0.0107766701 4848.6993 ========== ================= =========== =============== =============== ================= n_d = 25858418 Using pt2-matching weight in selection # PT2 weight 0.7386532 1.353815 # Total weight 0.7386532 2.583318 .. >>>>> [ RES MEM : 16.772224 GB ] [ VIRT MEM : 22.390419 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32453.915962 s ] [ CPU TIME: 2226310.782797 s ] <<<<< .. * Number of generators 17584922 .. >>>>> [ RES MEM : 16.772224 GB ] [ VIRT MEM : 22.390419 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32453.954619 s ] [ CPU TIME: 2226310.821316 s ] <<<<< .. * Number of selectors 17584922 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 0.6812980 1.467786 # Total weight 0.6812980 2.800796 * Correlation ratio 0.9083822786102573 Summary at N_det = 18284663 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.15463795 -154.02911242 # Excit. (au) 0.00000000 0.12552553 # Excit. (eV) 0.00000000 3.41572488 # PT2 -0.05178646 0.00009230 -0.05445175 0.00010348 # rPT2 -0.05127749 0.00009139 -0.05387120 0.00010238 # # E+PT2 -154.20642441 0.00009230 -154.08356418 0.00010348 # E+rPT2 -154.20591544 0.00009139 -154.08298363 0.00010238 # Excit. (au) 0.00000000 0.00013053 0.12286023 0.00013866 # Excit. (eV) 0.00000000 0.00355181 3.34319843 0.00377315 # ============ ============================= ============================= N_det = 18284663 N_states = 2 N_sop = 451763 * State 1 < S^2 > = 1.555285659599703E-011 E = -154.154637949089 Variance = 0.283735198651671 PT norm = 9.962800956785046E-002 PT2 = -5.178645803546249E-002 rPT2 = -5.127749097727607E-002 E+PT2 = -154.206424407124 +/- 9.229620805703297E-005 E+rPT2 = -154.205915440066 +/- 9.138910354982025E-005 * State 2 < S^2 > = 1.392755131027903E-012 E = -154.029112423044 Variance = 0.290297562693939 PT norm = 0.103810741951417 PT2 = -5.445175498309825E-002 rPT2 = -5.387120280023247E-002 E+PT2 = -154.083564178028 +/- 1.034803808141698E-004 E+rPT2 = -154.082983625845 +/- 1.023770966136129E-004 ----- Variational Energy difference (au | eV) Delta E = 0.125525526044157 3.41572487779640 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.122860229096521 3.34319842538742 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.122931814221204 3.34514635660876 Energy components ================= State 1 --------- Vnn = 98.8385717800406 Ven = -556.110790013731 Vee = 148.892023259947 Vecp = 0.000000000000000E+000 T = 154.225557024655 State 2 --------- Vnn = 98.8385717800406 Ven = -555.342075642486 Vee = 148.379367866837 Vecp = 0.000000000000000E+000 T = 154.095023572564 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0547 -154.21754971 -0.0590 -154.21460204 -0.0666 -154.21405867 -0.0736 -154.21357557 -0.0795 -154.21497521 -0.0948 -154.21518069 -0.1320 -154.21332914 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0590 -154.08913284 0.12841687 3.49440229 -0.0631 -154.08850053 0.12610150 3.43139802 -0.0672 -154.08903249 0.12502618 3.40213692 -0.0735 -154.08878149 0.12479409 3.39582138 -0.0803 -154.08897056 0.12600466 3.42876273 -0.0964 -154.08971544 0.12546525 3.41408460 -0.1328 -154.08895262 0.12437652 3.38445885 =========== =================== =================== =================== * Number of unique beta determinants 2127734 * Number of unique alpha determinants 2127734 .. >>>>> [ RES MEM : 25.100548 GB ] [ VIRT MEM : 34.578396 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39561.536728 s ] [ CPU TIME: 2720054.850276 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 44088315 * Number of threads for diagonalization 72 * Memory(Gb) 64.75585193559527 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1546315542 0.000002 0.113E-02 -153.8386071179 0.120549 0.197E+00 2 -154.1596033407 0.000000 0.124E-03 -154.0094258387 0.008294 0.203E-01 3 -154.1597267201 0.000000 0.161E-04 -154.0338732584 0.001882 0.179E-02 4 -154.1597485862 0.000000 0.920E-06 -154.0369810468 0.000541 0.387E-03 5 -154.1597512091 0.000000 0.240E-06 -154.0376512447 0.000158 0.678E-04 6 -154.1597517291 0.000000 0.514E-07 -154.0378051233 0.000055 0.136E-04 7 -154.1597518756 0.000000 0.138E-07 -154.0378372933 0.000037 0.306E-05 8 -154.1597519108 0.000000 0.349E-08 -154.0378445944 0.000034 0.106E-05 9 -154.1597519179 0.000000 0.669E-09 -154.0378461086 0.000030 0.103E-05 10 -154.1597519195 0.000000 0.140E-09 -154.0378459799 0.000015 0.141E-05 11 -154.1597519198 0.000000 0.294E-10 -154.0378458726 0.000003 0.284E-06 12 -154.1597519199 0.000000 0.712E-11 -154.0378460852 0.000000 0.500E-07 13 -154.1597519199 0.000000 0.167E-11 -154.0378461649 0.000000 0.102E-07 14 -154.1597519199 0.000000 0.334E-12 -154.0378461856 0.000000 0.280E-08 1 -154.1597519199 0.000000 0.334E-12 -154.0378461856 0.000000 0.280E-08 2 -154.1597519199 0.000000 0.114E-12 -154.0378461905 0.000000 0.111E-08 3 -154.1597519199 0.000000 0.318E-13 -154.0378461929 0.000000 0.448E-09 4 -154.1597519199 0.000000 0.935E-14 -154.0378461940 0.000000 0.151E-09 5 -154.1597519199 0.000000 0.211E-14 -154.0378461943 0.000000 0.741E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 75.691940 GB ] [ VIRT MEM : 85.166302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 173315.598156 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 24.777054 GB ] [ VIRT MEM : 34.249779 GB ] <<<<< .. .. >>>>> [ WALL TIME: 173320.586164 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -154.1597519199008 * S^2 of state 1 0.3883075654102652E-14 * Energy of state 2 -154.0378461942614 * S^2 of state 2 0.2927393189365485E-08 * Saved determinants 44088315 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.6812980 1.467786 # Total weight 0.6812980 2.810517 .. >>>>> [ RES MEM : 24.168579 GB ] [ VIRT MEM : 29.756214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 173985.585761 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 42559365 .. >>>>> [ RES MEM : 24.168579 GB ] [ VIRT MEM : 29.756214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 173985.677856 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 42559365 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.1597519199008 * PT2 Energy denominator -154.0378461942614 .. >>>>> [ RES MEM : 39.035091 GB ] [ VIRT MEM : 44.675980 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174027.194504 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 8193634 .. >>>>> [ RES MEM : 39.035091 GB ] [ VIRT MEM : 44.675980 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174027.211698 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 8193634 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 8415491 * Number of fragmented tasks 5289 * Number of threads for PT2 72 * Memory (Gb) 18.87760747663677 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2067378548 0.208E-02 0.2603609705 0.0089006071 1114.1971 4 -154.2066783577 0.144E-02 0.2605249301 0.0088653752 1301.5234 5 -154.2062023267 0.120E-02 0.2583111327 0.0087675889 1480.7458 6 -154.2062587948 0.913E-03 0.2585658593 0.0087824938 1670.3259 7 -154.2061969632 0.743E-03 0.2585904724 0.0087561058 1778.6128 8 -154.2066442469 0.779E-03 0.2611743848 0.0088392442 1949.8317 9 -154.2061374684 0.858E-03 0.2579922767 0.0087595839 2101.8491 10 -154.2058787565 0.833E-03 0.2564640949 0.0087160091 2127.2322 11 -154.2060440811 0.744E-03 0.2575286509 0.0087401628 2144.5094 12 -154.2063452128 0.735E-03 0.2591754627 0.0087954851 2235.7079 13 -154.2065305774 0.644E-03 0.2600828129 0.0088354758 2255.2501 14 -154.2068127198 0.659E-03 0.2619670450 0.0088766715 2325.2443 15 -154.2067737591 0.614E-03 0.2614564518 0.0088790763 2391.8275 17 -154.2068879542 0.660E-03 0.2619754291 0.0089033440 2401.3851 18 -154.2067511603 0.637E-03 0.2613476824 0.0088752363 2457.3041 19 -154.2068004024 0.604E-03 0.2617287684 0.0088800362 2591.0148 20 -154.2067338743 0.556E-03 0.2610737214 0.0088767420 2669.4194 22 -154.2066732634 0.517E-03 0.2608894118 0.0088615914 2717.5624 24 -154.2067031060 0.483E-03 0.2612792953 0.0088600185 2740.9827 25 -154.2066622654 0.462E-03 0.2611286726 0.0088508729 2762.8427 26 -154.2067000479 0.445E-03 0.2612502730 0.0088618368 2786.0910 27 -154.2067873972 0.437E-03 0.2617454283 0.0088770082 2922.7370 28 -154.2068320657 0.413E-03 0.2620175314 0.0088841083 2985.2658 29 -154.2069109147 0.404E-03 0.2624380882 0.0088991134 3072.9755 30 -154.2069516308 0.385E-03 0.2626184777 0.0089072310 3128.8861 32 -154.2071162555 0.381E-03 0.2634444073 0.0089405793 3138.1212 33 -154.2070523308 0.378E-03 0.2630305433 0.0089302596 3187.8227 34 -154.2071267332 0.374E-03 0.2633876344 0.0089465071 3252.7006 35 -154.2071601730 0.364E-03 0.2635893147 0.0089520933 3273.4913 36 -154.2071650108 0.354E-03 0.2636110693 0.0089525272 3277.4533 37 -154.2071860386 0.345E-03 0.2637806087 0.0089543327 3323.2236 39 -154.2071225211 0.323E-03 0.2634775797 0.0089406978 3331.5238 40 -154.2071931489 0.323E-03 0.2639488834 0.0089514974 3413.9376 42 -154.2072808405 0.312E-03 0.2644001881 0.0089682845 3462.3984 43 -154.2072788543 0.306E-03 0.2643596059 0.0089687003 3506.2282 46 -154.2071760350 0.301E-03 0.2637728683 0.0089499582 3516.2973 47 -154.2071215504 0.285E-03 0.2634599370 0.0089403567 3518.0863 48 -154.2072140937 0.286E-03 0.2638663681 0.0089607429 3536.1426 49 -154.2071260241 0.294E-03 0.2633892758 0.0089438680 3540.0162 50 -154.2071449572 0.288E-03 0.2633733879 0.0089511529 3576.0261 51 -154.2072039433 0.290E-03 0.2636407257 0.0089643722 3589.5696 52 -154.2071568811 0.289E-03 0.2633959566 0.0089556603 3623.8720 54 -154.2071505733 0.280E-03 0.2634142311 0.0089529617 3652.8617 58 -154.2070546010 0.270E-03 0.2630142890 0.0089315655 3664.7106 59 -154.2070855618 0.263E-03 0.2632269211 0.0089357292 3672.6420 60 -154.2070746796 0.259E-03 0.2631793853 0.0089334278 3678.9695 61 -154.2070766483 0.254E-03 0.2631387020 0.0089359048 3681.7427 62 -154.2070385153 0.254E-03 0.2629489255 0.0089281886 3734.8911 64 -154.2070074979 0.247E-03 0.2627909287 0.0089219474 3736.3622 68 -154.2070359262 0.242E-03 0.2629045216 0.0089285489 3753.7943 70 -154.2070971956 0.239E-03 0.2632417555 0.0089398671 3778.6701 71 -154.2070773632 0.236E-03 0.2631260287 0.0089365855 3785.0622 73 -154.2070709678 0.231E-03 0.2631535867 0.0089335505 3793.3652 74 -154.2070559961 0.228E-03 0.2631088263 0.0089294774 3835.4347 76 -154.2070594955 0.222E-03 0.2631298697 0.0089302566 3863.3406 77 -154.2070689995 0.220E-03 0.2632069544 0.0089311683 3872.3215 78 -154.2070913538 0.218E-03 0.2633209808 0.0089359277 3889.3018 80 -154.2070523320 0.219E-03 0.2630833002 0.0089298144 3904.6978 82 -154.2070169268 0.218E-03 0.2629584322 0.0089206486 3939.5014 84 -154.2070132610 0.213E-03 0.2629184440 0.0089206309 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-154.2068335774 0.907E-04 0.2619628466 0.0088852506 5781.6472 473 -154.2068352535 0.901E-04 0.2619765065 0.0088854409 5792.7598 474 -154.2068329661 0.899E-04 0.2619633366 0.0088850091 5802.1583 480 -154.2068288397 0.890E-04 0.2619619303 0.0088837010 5814.1279 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 34.643536 GB ] [ VIRT MEM : 43.985958 GB ] <<<<< .. .. >>>>> [ WALL TIME: 179920.145301 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 34573425 .. >>>>> [ RES MEM : 34.643536 GB ] [ VIRT MEM : 43.985958 GB ] <<<<< .. .. >>>>> [ WALL TIME: 179920.221051 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 34573425 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 34899448 * Number of fragmented tasks 8156 * Number of threads for PT2 72 * Memory (Gb) 20.18168195243925 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0835940693 0.110E-02 0.2473595725 0.0089280171 1617.0406 4 -154.0836803579 0.769E-03 0.2485403103 0.0089249398 1875.7408 5 -154.0837609193 0.572E-03 0.2491140344 0.0089454697 2148.9150 6 -154.0835400309 0.516E-03 0.2482023560 0.0088904424 2357.9354 7 -154.0833496212 0.480E-03 0.2471843672 0.0088492776 2606.9911 8 -154.0833682216 0.372E-03 0.2474661240 0.0088520448 2755.8238 9 -154.0835419301 0.367E-03 0.2482078201 0.0088888023 2995.1647 11 -154.0841829621 0.606E-03 0.2519024026 0.0090017555 3150.4377 12 -154.0839407295 0.578E-03 0.2507571891 0.0089507574 3319.7460 14 -154.0837610227 0.547E-03 0.2498305726 0.0089155271 3468.0084 15 -154.0836910409 0.513E-03 0.2493572287 0.0089058543 3643.9973 18 -154.0840178939 0.447E-03 0.2514080648 0.0089574005 3745.8798 19 -154.0839560454 0.416E-03 0.2511019331 0.0089439989 3933.7148 20 -154.0842485563 0.493E-03 0.2526289446 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-154.0845101249 0.185E-03 0.2542658237 0.0090487631 7807.4577 113 -154.0844927919 0.182E-03 0.2541603376 0.0090454344 7852.2683 114 -154.0844821776 0.180E-03 0.2541093025 0.0090432214 7859.8505 115 -154.0844583423 0.180E-03 0.2539385023 0.0090399167 7866.4324 120 -154.0844331765 0.177E-03 0.2538493870 0.0090344030 7913.9880 122 -154.0844198708 0.175E-03 0.2537370725 0.0090330920 7969.5944 123 -154.0844011962 0.174E-03 0.2536418628 0.0090293165 7994.2261 124 -154.0844096525 0.173E-03 0.2536744719 0.0090312685 8030.0050 125 -154.0844280064 0.173E-03 0.2537791059 0.0090344742 8064.5702 126 -154.0844299765 0.171E-03 0.2538007586 0.0090346669 8087.3458 127 -154.0844268172 0.170E-03 0.2538171376 0.0090331435 8117.0483 128 -154.0844092935 0.169E-03 0.2537125499 0.0090300640 8144.6006 129 -154.0844029872 0.168E-03 0.2536763620 0.0090288997 8156.7436 131 -154.0844068086 0.167E-03 0.2536983802 0.0090294472 8182.9586 133 -154.0843984123 0.164E-03 0.2536155823 0.0090292237 8207.2717 135 -154.0844025938 0.162E-03 0.2536290055 0.0090302529 8248.1014 137 -154.0844018177 0.160E-03 0.2536419204 0.0090295075 8297.9578 138 -154.0843555279 0.161E-03 0.2534244205 0.0090196665 8301.2944 139 -154.0843389365 0.161E-03 0.2533255420 0.0090167550 8304.3516 140 -154.0843308236 0.160E-03 0.2533047733 0.0090145136 8306.8293 141 -154.0843372678 0.159E-03 0.2533334066 0.0090160690 8361.1631 142 -154.0843189341 0.159E-03 0.2532106042 0.0090134104 8367.3680 143 -154.0843191495 0.157E-03 0.2532450535 0.0090125677 8381.6842 144 -154.0843107085 0.157E-03 0.2531937270 0.0090110742 8388.8366 145 -154.0843341950 0.155E-03 0.2533353748 0.0090154095 8429.1211 146 -154.0843538545 0.155E-03 0.2534638083 0.0090185168 8430.3746 147 -154.0843722287 0.155E-03 0.2535749728 0.0090215882 8457.9208 148 -154.0843859860 0.155E-03 0.2536311145 0.0090246665 8533.7824 152 -154.0843784115 0.153E-03 0.2535521250 0.0090246527 8537.3253 153 -154.0843614935 0.153E-03 0.2535026362 0.0090196925 8618.0790 154 -154.0843653112 0.152E-03 0.2535311607 0.0090202046 8627.5060 155 -154.0843907075 0.154E-03 0.2536398876 0.0090258503 8670.5752 156 -154.0843768336 0.153E-03 0.2535665154 0.0090231090 8680.7188 157 -154.0843913735 0.153E-03 0.2536261314 0.0090264646 8693.3749 158 -154.0843870715 0.152E-03 0.2535862574 0.0090261599 8715.4118 160 -154.0843919028 0.153E-03 0.2535297622 0.0090296856 8774.8837 163 -154.0843663187 0.151E-03 0.2533946441 0.0090246944 8828.4823 165 -154.0843576727 0.150E-03 0.2533717205 0.0090224896 8840.6415 168 -154.0843387627 0.148E-03 0.2533082747 0.0090178814 8852.7599 169 -154.0843421778 0.147E-03 0.2533023337 0.0090193392 8909.4483 170 -154.0843269706 0.147E-03 0.2532114498 0.0090166509 8981.1477 174 -154.0843627442 0.142E-03 0.2534558045 0.0090223061 9003.3437 175 -154.0843756315 0.142E-03 0.2534982774 0.0090255201 9016.9919 176 -154.0843790126 0.141E-03 0.2535272889 0.0090257864 9046.5097 177 -154.0843790967 0.140E-03 0.2535143395 0.0090261911 9111.5913 181 -154.0843843399 0.138E-03 0.2535540238 0.0090267445 9133.0223 182 -154.0843901599 0.137E-03 0.2535794649 0.0090281640 9137.8227 185 -154.0843832962 0.135E-03 0.2535459206 0.0090268814 9212.2528 189 -154.0843544005 0.135E-03 0.2534005380 0.0090210941 9225.2283 190 -154.0843532731 0.134E-03 0.2534069371 0.0090206770 9248.8020 191 -154.0843461644 0.133E-03 0.2533781060 0.0090190517 9276.4304 193 -154.0843472044 0.133E-03 0.2533895568 0.0090190591 9291.4380 194 -154.0843230457 0.134E-03 0.2532546057 0.0090146039 9331.4923 196 -154.0842987229 0.134E-03 0.2531076414 0.0090105579 9347.3571 197 -154.0842987434 0.134E-03 0.2531142902 0.0090103915 9371.5325 198 -154.0843013218 0.133E-03 0.2531300589 0.0090108515 9379.6088 201 -154.0843109814 0.131E-03 0.2531766554 0.0090128753 9405.3832 203 -154.0843323133 0.132E-03 0.2532951556 0.0090169058 9441.2502 206 -154.0843733865 0.135E-03 0.2535231045 0.0090242592 9459.9421 207 -154.0843750004 0.135E-03 0.2535252827 0.0090247752 9463.8476 208 -154.0843729482 0.134E-03 0.2535362786 0.0090238688 9489.9248 214 -154.0843321332 0.132E-03 0.2532834104 0.0090172656 9525.0699 215 -154.0843266372 0.131E-03 0.2532545852 0.0090161631 9545.1206 217 -154.0843348230 0.130E-03 0.2532925316 0.0090178465 9580.6673 218 -154.0843340894 0.130E-03 0.2532863541 0.0090176659 9607.3813 220 -154.0843377248 0.129E-03 0.2533102918 0.0090180566 9623.5221 221 -154.0843436878 0.128E-03 0.2533262295 0.0090196622 9650.6926 224 -154.0843699558 0.128E-03 0.2534950439 0.0090238703 9654.3472 226 -154.0843472547 0.128E-03 0.2533628198 0.0090197519 9670.8169 227 -154.0843547159 0.127E-03 0.2534172455 0.0090208583 9673.6225 228 -154.0843465115 0.127E-03 0.2533612223 0.0090196650 9710.1833 229 -154.0843428667 0.126E-03 0.2533307965 0.0090193476 9758.3485 231 -154.0843355786 0.126E-03 0.2533084213 0.0090175079 9761.3821 232 -154.0843389403 0.125E-03 0.2533348423 0.0090178282 9797.1052 234 -154.0843200456 0.125E-03 0.2532291161 0.0090143084 9799.8939 235 -154.0843128527 0.124E-03 0.2531795725 0.0090131811 9820.2601 239 -154.0843059104 0.123E-03 0.2531183789 0.0090123716 9824.5729 241 -154.0842920852 0.122E-03 0.2530507478 0.0090095377 9847.0220 242 -154.0843186907 0.125E-03 0.2531893981 0.0090146171 9906.9849 248 -154.0842869847 0.124E-03 0.2529931987 0.0090095243 9938.6653 251 -154.0842727493 0.123E-03 0.2529318577 0.0090063671 9967.0799 253 -154.0842553912 0.123E-03 0.2528314403 0.0090031688 10006.8614 257 -154.0842586569 0.121E-03 0.2528541416 0.0090036522 10054.5811 260 -154.0842618233 0.121E-03 0.2528763308 0.0090041795 10089.6174 263 -154.0842441716 0.121E-03 0.2527651651 0.0090012172 10092.5113 264 -154.0842489891 0.121E-03 0.2527925433 0.0090020787 10133.2953 265 -154.0842577260 0.121E-03 0.2528406174 0.0090037657 10140.8427 267 -154.0842744426 0.122E-03 0.2529266183 0.0090071708 10143.9273 268 -154.0842709400 0.122E-03 0.2529195359 0.0090061735 10185.0916 271 -154.0842695493 0.121E-03 0.2529025976 0.0090063025 10190.4301 272 -154.0842709918 0.121E-03 0.2529151071 0.0090064316 10233.3816 277 -154.0842781993 0.120E-03 0.2529333193 0.0090084253 10262.7420 279 -154.0842804622 0.120E-03 0.2529779514 0.0090079576 10269.4317 280 -154.0842767666 0.120E-03 0.2529563655 0.0090072519 10292.7342 284 -154.0842937800 0.119E-03 0.2530525963 0.0090101288 10296.3967 286 -154.0843150471 0.120E-03 0.2531738475 0.0090140312 10300.9123 287 -154.0843078008 0.120E-03 0.2531235237 0.0090129785 10306.8063 288 -154.0843083401 0.119E-03 0.2531417631 0.0090126759 10321.4484 289 -154.0843159444 0.119E-03 0.2531920262 0.0090138511 10359.2797 292 -154.0843161428 0.119E-03 0.2531879724 0.0090139666 10363.4846 293 -154.0843079891 0.119E-03 0.2531542034 0.0090121788 10389.4148 294 -154.0843129598 0.118E-03 0.2531769248 0.0090132026 10421.0336 297 -154.0843272836 0.118E-03 0.2532597490 0.0090159173 10450.2827 299 -154.0843256003 0.117E-03 0.2532354570 0.0090159560 10477.4208 305 -154.0843150954 0.116E-03 0.2531888378 0.0090137075 10483.5517 306 -154.0843084934 0.115E-03 0.2531423009 0.0090127552 10518.6542 308 -154.0843037842 0.115E-03 0.2531005027 0.0090123926 10541.0880 310 -154.0843056367 0.114E-03 0.2531103617 0.0090126740 10555.0982 311 -154.0842996516 0.114E-03 0.2530770869 0.0090115716 10559.2127 312 -154.0842993643 0.114E-03 0.2530682570 0.0090117443 10572.9744 313 -154.0842969020 0.113E-03 0.2530471960 0.0090114663 10578.7755 314 -154.0842991059 0.113E-03 0.2530658431 0.0090116383 10591.5300 316 -154.0843102838 0.113E-03 0.2531326869 0.0090135896 10629.4414 318 -154.0843059172 0.112E-03 0.2531065605 0.0090127407 10639.0651 319 -154.0843153333 0.113E-03 0.2531680980 0.0090141904 10640.8962 320 -154.0843057150 0.113E-03 0.2531176096 0.0090123166 10690.7048 325 -154.0843087355 0.112E-03 0.2531482501 0.0090125099 10698.1216 328 -154.0842899473 0.111E-03 0.2530100139 0.0090100931 10699.2231 329 -154.0842861027 0.110E-03 0.2529906484 0.0090093182 10718.1539 331 -154.0842806619 0.110E-03 0.2529581931 0.0090083340 10797.0448 343 -154.0842600066 0.108E-03 0.2528576249 0.0090039009 10817.6833 346 -154.0842410149 0.108E-03 0.2527507117 0.0090004453 10849.0037 350 -154.0842239499 0.107E-03 0.2526441050 0.0089975698 10893.5867 351 -154.0842270771 0.107E-03 0.2526615196 0.0089981157 10894.7487 357 -154.0842338712 0.105E-03 0.2527001534 0.0089994379 10935.0452 359 -154.0842285071 0.105E-03 0.2526782930 0.0089982303 10937.0560 360 -154.0842300175 0.105E-03 0.2527017679 0.0089981000 10948.3993 361 -154.0842409656 0.105E-03 0.2527617425 0.0090001135 10980.9865 367 -154.0842469434 0.104E-03 0.2528021048 0.0090009415 10993.2830 369 -154.0842562155 0.104E-03 0.2528460878 0.0090029526 11003.6187 371 -154.0842591974 0.104E-03 0.2528649302 0.0090034425 11073.8606 378 -154.0842785035 0.102E-03 0.2529636364 0.0090074008 11083.0786 379 -154.0842773756 0.102E-03 0.2529596557 0.0090070991 11117.8234 383 -154.0842699533 0.101E-03 0.2529141645 0.0090058350 11118.8234 386 -154.0842764522 0.101E-03 0.2529468292 0.0090071315 11166.0683 388 -154.0842725458 0.100E-03 0.2529165484 0.0090066387 11176.5413 390 -154.0842704065 0.997E-04 0.2529019129 0.0090062866 11191.9361 392 -154.0842566833 0.988E-04 0.2528302867 0.0090035082 11193.1386 393 -154.0842491987 0.988E-04 0.2527937938 0.0090020058 11195.9823 394 -154.0842467450 0.986E-04 0.2527807734 0.0090015154 11205.5826 395 -154.0842415269 0.985E-04 0.2527526578 0.0090005264 11219.4770 398 -154.0842384513 0.979E-04 0.2527472335 0.0089996050 11235.4381 402 -154.0842423193 0.969E-04 0.2527684635 0.0090004234 11256.1041 403 -154.0842420523 0.967E-04 0.2527636581 0.0090004579 11313.0657 405 -154.0842379809 0.963E-04 0.2527442381 0.0089996364 11330.2996 411 -154.0842402190 0.951E-04 0.2527445517 0.0090002723 11349.4774 413 -154.0842381006 0.949E-04 0.2527293917 0.0089999946 11358.0689 420 -154.0842345178 0.944E-04 0.2526966561 0.0089996909 11367.4872 421 -154.0842432577 0.946E-04 0.2527421781 0.0090013601 11414.1962 423 -154.0842590349 0.949E-04 0.2528340015 0.0090041634 11421.3549 427 -154.0842601931 0.944E-04 0.2528424971 0.0090043314 11422.3612 430 -154.0842665095 0.939E-04 0.2528722456 0.0090056364 11426.5796 432 -154.0842631952 0.935E-04 0.2528469816 0.0090051803 11460.6621 438 -154.0842581267 0.923E-04 0.2528224701 0.0090041700 11493.7789 439 -154.0842655750 0.924E-04 0.2528638065 0.0090055153 11588.4147 ========== ================= =========== =============== =============== ================= n_d = 62350293 Using pt2-matching weight in selection # PT2 weight 0.6812980 1.467786 # Total weight 0.6812980 2.810517 .. >>>>> [ RES MEM : 38.226345 GB ] [ VIRT MEM : 47.273067 GB ] <<<<< .. .. >>>>> [ WALL TIME: 191684.194306 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 42559365 .. >>>>> [ RES MEM : 38.226345 GB ] [ VIRT MEM : 47.273067 GB ] <<<<< .. .. >>>>> [ WALL TIME: 191684.285556 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 42559365 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 0.8037435 1.244178 # Total weight 0.8037435 2.382352 * Correlation ratio 0.9166818509607552 Summary at N_det = 44088315 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.15975192 -154.03784619 # Excit. (au) 0.00000000 0.12190573 # Excit. (eV) 0.00000000 3.31722505 # PT2 -0.04708967 0.00008899 -0.04640434 0.00008989 # rPT2 -0.04667491 0.00008820 -0.04599031 0.00008908 # # E+PT2 -154.20684159 0.00008899 -154.08425054 0.00008989 # E+rPT2 -154.20642683 0.00008820 -154.08383650 0.00008908 # Excit. (au) 0.00000000 0.00012585 0.12259105 0.00012648 # Excit. (eV) 0.00000000 0.00342447 3.33587370 0.00344180 # ============ ============================= ============================= N_det = 44088315 N_states = 2 N_sop = 1003090 * State 1 < S^2 > = 3.883075654102652E-015 E = -154.159751919901 Variance = 0.262033275828782 PT norm = 9.426550911214050E-002 PT2 = -4.708966726985210E-002 rPT2 = -4.667491462225122E-002 E+PT2 = -154.206841587171 +/- 8.898708208588611E-005 E+rPT2 = -154.206426834523 +/- 8.820330870125174E-005 * State 2 < S^2 > = 2.927393189365485E-009 E = -154.037846194261 Variance = 0.252778915814923 PT norm = 9.488201842277566E-002 PT2 = -4.640434225001529E-002 rPT2 = -4.599031000383073E-002 E+PT2 = -154.084250536511 +/- 8.988580837188244E-005 E+rPT2 = -154.083836504265 +/- 8.908382258055677E-005 ----- Variational Energy difference (au | eV) Delta E = 0.121905725639351 3.31722505321886 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.122591050659188 3.33587370416185 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.122590330257765 3.33585410103298 Energy components ================= State 1 --------- Vnn = 98.8385717800406 Ven = -556.111443560648 Vee = 148.877674279813 Vecp = 0.000000000000000E+000 T = 154.235445580894 State 2 --------- Vnn = 98.8385717800406 Ven = -555.349583908183 Vee = 148.358912807501 Vecp = 0.000000000000000E+000 T = 154.114253126380 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0513 -154.21161291 -0.0547 -154.21386356 -0.0590 -154.21371711 -0.0666 -154.21375094 -0.0736 -154.21349432 -0.0795 -154.21459835 -0.0948 -154.21488762 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0539 -154.08881362 0.12279928 3.34154000 -0.0590 -154.08891617 0.12494739 3.39999300 -0.0631 -154.08871354 0.12500356 3.40152159 -0.0672 -154.08892021 0.12483073 3.39681843 -0.0735 -154.08880820 0.12468612 3.39288344 -0.0803 -154.08892257 0.12567579 3.41981365 -0.0964 -154.08949161 0.12539601 3.41220055 =========== =================== =================== =================== * Number of unique beta determinants 3773245 * Number of unique alpha determinants 3773245 .. >>>>> [ RES MEM : 56.183887 GB ] [ VIRT MEM : 68.466183 GB ] <<<<< .. .. >>>>> [ WALL TIME: 232890.357525 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 106438654 * Number of threads for diagonalization 72 * Memory(Gb) 112.6546191796660 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1597519199 0.000000 0.175E-02 -154.0378461943 0.000000 0.243E-02 2 -154.1676979217 0.000000 0.283E-03 -154.0486084015 0.000000 0.587E-03 3 -154.1679541053 0.000000 0.295E-04 -154.0490511901 0.000000 0.532E-04 4 -154.1680003173 0.000000 0.224E-05 -154.0491400470 0.000000 0.398E-05 5 -154.1680063953 0.000000 0.721E-06 -154.0491512614 0.000000 0.102E-05 6 -154.1680078425 0.000000 0.142E-06 -154.0491535795 0.000000 0.179E-06 7 -154.1680083079 0.000000 0.464E-07 -154.0491540996 0.000000 0.468E-07 8 -154.1680084170 0.000000 0.105E-07 -154.0491542193 0.000000 0.116E-07 9 -154.1680084395 0.000000 0.201E-08 -154.0491542498 0.000000 0.335E-08 1 -154.1680084395 0.000000 0.201E-08 -154.0491542497 0.000000 0.335E-08 2 -154.1680084436 0.000000 0.766E-09 -154.0491542560 0.000000 0.162E-08 3 -154.1680084454 0.000000 0.240E-09 -154.0491542591 0.000000 0.656E-09 4 -154.1680084460 0.000000 0.510E-10 -154.0491542602 0.000000 0.217E-09 5 -154.1680084461 0.000000 0.133E-10 -154.0491542605 0.000000 0.951E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 138.669418 GB ] [ VIRT MEM : 150.941784 GB ] <<<<< .. .. >>>>> [ WALL TIME: 801722.150802 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 55.401340 GB ] [ VIRT MEM : 67.672722 GB ] <<<<< .. .. >>>>> [ WALL TIME: 801733.736710 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -154.1680084460804 * S^2 of state 1 0.1421596914572373E-10 * Energy of state 2 -154.0491542605091 * S^2 of state 2 0.1008345406718785E-08 * Saved determinants 106438654 Using pt2-matching weight in selection # PT2 weight 0.8037435 1.244178 # Total weight 0.8037435 2.391634 .. >>>>> [ RES MEM : 54.412148 GB ] [ VIRT MEM : 59.982384 GB ] <<<<< .. .. >>>>> [ WALL TIME: 803342.057418 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 103160988 .. >>>>> [ RES MEM : 54.412148 GB ] [ VIRT MEM : 59.982384 GB ] <<<<< .. .. >>>>> [ WALL TIME: 803342.277012 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 103160988 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.1680084460804 * PT2 Energy denominator -154.0491542605091 .. >>>>> [ RES MEM : 67.588539 GB ] [ VIRT MEM : 73.260704 GB ] <<<<< .. .. >>>>> [ WALL TIME: 803428.421489 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 20478361 .. >>>>> [ RES MEM : 67.588539 GB ] [ VIRT MEM : 73.260704 GB ] <<<<< .. .. >>>>> [ WALL TIME: 803428.464298 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 20478361 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 20704103 * Number of fragmented tasks 5444 * Number of threads for PT2 72 * Memory (Gb) 10.19398055400699 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2071246825 0.129E-02 0.2234667272 0.0071940124 2249.9099 4 -154.2077768690 0.112E-02 0.2274453082 0.0072961975 2669.6008 5 -154.2080798242 0.906E-03 0.2285350431 0.0073793977 3072.1465 6 -154.2077265217 0.827E-03 0.2254301974 0.0073463878 3477.0306 7 -154.2080118124 0.792E-03 0.2275371602 0.0073807877 3668.6641 8 -154.2078579092 0.692E-03 0.2268091010 0.0073492314 4042.1328 9 -154.2077618283 0.626E-03 0.2267234039 0.0073229985 4386.4930 10 -154.2080259066 0.648E-03 0.2283281852 0.0073717283 4438.6147 11 -154.2081572778 0.592E-03 0.2294152023 0.0073855600 4484.9582 12 -154.2080203941 0.557E-03 0.2284632786 0.0073648432 4640.6230 13 -154.2080514464 0.556E-03 0.2285506726 0.0073724840 4706.7010 14 -154.2080257417 0.510E-03 0.2279208512 0.0073825264 4941.6666 15 -154.2079489848 0.472E-03 0.2275600264 0.0073652403 5065.9293 16 -154.2078580802 0.451E-03 0.2272346733 0.0073450716 5078.4527 17 -154.2076354678 0.451E-03 0.2258437741 0.0073079632 5134.4745 18 -154.2076458640 0.425E-03 0.2257832813 0.0073130186 5234.8195 19 -154.2077487504 0.412E-03 0.2263394051 0.0073322554 5451.0832 20 -154.2078171731 0.397E-03 0.2266271812 0.0073480497 5675.3389 21 -154.2076839061 0.401E-03 0.2258031954 0.0073257703 5704.1256 22 -154.2075552016 0.410E-03 0.2250462053 0.0073025897 5778.2236 23 -154.2075223048 0.393E-03 0.2248626998 0.0072962616 5823.0745 24 -154.2073980614 0.396E-03 0.2241981582 0.0072722815 5891.9364 25 -154.2074694698 0.386E-03 0.2246448586 0.0072839275 5931.8023 26 -154.2075080446 0.373E-03 0.2249224512 0.0072897827 5967.2531 27 -154.2074980602 0.359E-03 0.2248065492 0.0072890401 6170.2363 28 -154.2076266487 0.369E-03 0.2255786561 0.0073106830 6335.2360 29 -154.2074101296 0.393E-03 0.2243432242 0.0072711144 6444.1887 30 -154.2074087833 0.382E-03 0.2244186161 0.0072677718 6593.6982 31 -154.2073776828 0.370E-03 0.2241539699 0.0072651716 6641.2927 32 -154.2073500556 0.356E-03 0.2239997263 0.0072594391 6762.9150 33 -154.2073704124 0.350E-03 0.2242523683 0.0072584661 6807.6311 34 -154.2072724375 0.341E-03 0.2238083354 0.0072375191 6934.3615 35 -154.2071905826 0.341E-03 0.2232791560 0.0072246702 6980.9525 36 -154.2072776341 0.343E-03 0.2238682627 0.0072369046 7041.1816 37 -154.2072382418 0.336E-03 0.2235732618 0.0072324317 7074.7218 38 -154.2072693303 0.329E-03 0.2237214559 0.0072391523 7104.1362 39 -154.2072416103 0.319E-03 0.2235530478 0.0072336238 7142.6300 40 -154.2073217593 0.321E-03 0.2239322541 0.0072501819 7194.3103 41 -154.2073627985 0.309E-03 0.2242648317 0.0072539731 7266.3347 42 -154.2073437255 0.302E-03 0.2241106048 0.0072519814 7342.8589 43 -154.2074234870 0.295E-03 0.2246178292 0.0072646276 7437.9970 44 -154.2073554620 0.297E-03 0.2241605857 0.0072541894 7459.1801 45 -154.2073845940 0.289E-03 0.2243543376 0.0072584140 7499.2488 46 -154.2073294557 0.288E-03 0.2239790182 0.0072501730 7505.5813 47 -154.2073710606 0.283E-03 0.2242828886 0.0072554689 7574.8210 48 -154.2073989947 0.277E-03 0.2244140776 0.0072612879 7595.2385 49 -154.2074740792 0.281E-03 0.2248711585 0.0072746648 7628.7736 50 -154.2075247414 0.280E-03 0.2251083041 0.0072852131 7672.5565 51 -154.2076138070 0.280E-03 0.2257033098 0.0072986016 7706.7650 52 -154.2075443120 0.284E-03 0.2253152198 0.0072855432 7736.8266 53 -154.2075041455 0.281E-03 0.2251057592 0.0072776311 7751.5572 54 -154.2074574039 0.278E-03 0.2248532969 0.0072685239 7799.1556 55 -154.2074832740 0.274E-03 0.2250338122 0.0072723174 7830.0247 56 -154.2074420954 0.272E-03 0.2248096738 0.0072645693 7836.6670 58 -154.2073811648 0.268E-03 0.2245233728 0.0072514208 7885.3855 59 -154.2073419491 0.267E-03 0.2242814839 0.0072448739 7890.2353 60 -154.2073527756 0.264E-03 0.2243121272 0.0072476173 7909.3491 61 -154.2074051494 0.265E-03 0.2246118906 0.0072573120 7935.4083 62 -154.2073814810 0.262E-03 0.2245384662 0.0072515477 7958.3161 63 -154.2073957840 0.255E-03 0.2245892532 0.0072557705 8007.8690 65 -154.2074263576 0.250E-03 0.2247254116 0.0072623492 8022.7580 67 -154.2074248517 0.245E-03 0.2245829288 0.0072656993 8042.8884 68 -154.2074221115 0.241E-03 0.2245846212 0.0072652540 8064.7975 69 -154.2074916079 0.247E-03 0.2250196097 0.0072765020 8098.6815 71 -154.2074889516 0.241E-03 0.2249621570 0.0072773440 8147.5951 72 -154.2074476465 0.241E-03 0.2247386123 0.0072692124 8150.7653 73 -154.2074588778 0.244E-03 0.2247896364 0.0072716015 8166.4211 74 -154.2075022574 0.244E-03 0.2250368582 0.0072795714 8213.0248 75 -154.2075117974 0.241E-03 0.2250878764 0.0072813787 8228.1936 76 -154.2074809620 0.240E-03 0.2249017978 0.0072758668 8243.4394 77 -154.2074567300 0.238E-03 0.2247832199 0.0072709587 8292.0142 78 -154.2074793781 0.234E-03 0.2248676056 0.0072762996 8325.3888 79 -154.2074433435 0.234E-03 0.2246603101 0.0072697112 8328.7436 80 -154.2074252475 0.232E-03 0.2245338698 0.0072670990 8380.9681 81 -154.2074249213 0.229E-03 0.2245296396 0.0072671076 8402.8955 82 -154.2074486115 0.227E-03 0.2246989153 0.0072705172 8416.7520 83 -154.2074902196 0.228E-03 0.2249591394 0.0072774130 8419.3412 84 -154.2074793249 0.226E-03 0.2249056270 0.0072753363 8459.6879 85 -154.2074996169 0.226E-03 0.2250526066 0.0072778092 8478.3959 86 -154.2075244883 0.225E-03 0.2252247384 0.0072814822 8512.3447 87 -154.2075377108 0.223E-03 0.2252893783 0.0072841112 8551.7655 88 -154.2075464071 0.221E-03 0.2253115003 0.0072864418 8555.6431 89 -154.2075575545 0.218E-03 0.2253610498 0.0072888817 8576.5569 90 -154.2075911613 0.218E-03 0.2255667215 0.0072948108 8587.0740 91 -154.2076044081 0.216E-03 0.2256453197 0.0072971188 8626.2172 92 -154.2075684874 0.217E-03 0.2254250530 0.0072909339 8656.1533 93 -154.2075427165 0.216E-03 0.2252931690 0.0072858042 8680.1367 94 -154.2075798960 0.217E-03 0.2255610150 0.0072913586 8681.3546 95 -154.2075495532 0.217E-03 0.2253925146 0.0072857658 8691.0004 96 -154.2074837512 0.211E-03 0.2250912695 0.0072709798 8715.9993 97 -154.2076038308 0.241E-03 0.2257961865 0.0072919834 8748.0320 98 -154.2076174997 0.239E-03 0.2259107744 0.0072932151 8756.3705 100 -154.2075740406 0.237E-03 0.2256241980 0.0072863443 8773.0275 101 -154.2075656246 0.235E-03 0.2255987235 0.0072840422 8782.0203 103 -154.2075725158 0.231E-03 0.2257462418 0.0072824352 8822.4652 104 -154.2075453407 0.231E-03 0.2255934218 0.0072774116 8873.1852 105 -154.2075910148 0.233E-03 0.2258544250 0.0072856790 8907.2720 107 -154.2076140418 0.230E-03 0.2259821590 0.0072898710 8917.2021 108 -154.2076011926 0.228E-03 0.2259022006 0.0072876818 8920.2305 109 -154.2075934436 0.226E-03 0.2258357517 0.0072867517 8939.4303 110 -154.2075692844 0.222E-03 0.2256760781 0.0072833183 8950.3170 111 -154.2075946285 0.221E-03 0.2257941710 0.0072885490 8976.8202 112 -154.2075849504 0.219E-03 0.2257830526 0.0072856505 8993.5938 113 -154.2076201966 0.220E-03 0.2260132113 0.0072914069 9017.9459 114 -154.2075984041 0.219E-03 0.2259024089 0.0072870341 9047.6498 115 -154.2075867716 0.218E-03 0.2258429028 0.0072846701 9066.4268 117 -154.2075649165 0.211E-03 0.2257147564 0.0072808163 9071.8255 118 -154.2075673920 0.209E-03 0.2257181158 0.0072816158 9084.6310 119 -154.2075313992 0.211E-03 0.2255065902 0.0072751675 9092.1748 120 -154.2075167354 0.209E-03 0.2254290534 0.0072724968 9135.5152 122 -154.2074961486 0.207E-03 0.2253339351 0.0072681208 9156.2158 123 -154.2075026972 0.208E-03 0.2253771914 0.0072691829 9197.4951 124 -154.2075100035 0.206E-03 0.2254344651 0.0072700952 9240.0557 125 -154.2075215308 0.205E-03 0.2254805225 0.0072726346 9271.9461 126 -154.2075373222 0.204E-03 0.2255452577 0.0072762085 9304.6967 127 -154.2075308879 0.203E-03 0.2255084384 0.0072748685 9311.2996 128 -154.2075695869 0.205E-03 0.2257314631 0.0072818380 9346.2112 129 -154.2075730517 0.203E-03 0.2257794417 0.0072817101 9347.8362 131 -154.2075610594 0.201E-03 0.2256772685 0.0072805820 9380.9430 133 -154.2075526122 0.198E-03 0.2256515055 0.0072785207 9384.5886 134 -154.2075533864 0.196E-03 0.2256851842 0.0072778687 9407.1993 135 -154.2075561397 0.195E-03 0.2256984947 0.0072783357 9417.9543 136 -154.2075780735 0.195E-03 0.2258426560 0.0072818323 9443.3840 137 -154.2075843198 0.193E-03 0.2259050014 0.0072821735 9482.6835 138 -154.2075938049 0.192E-03 0.2259694952 0.0072835051 9504.0931 139 -154.2075860455 0.191E-03 0.2259181793 0.0072823012 9519.2361 141 -154.2075738340 0.188E-03 0.2258478602 0.0072803224 9530.9961 142 -154.2075909655 0.188E-03 0.2259493160 0.0072833978 9557.0797 143 -154.2075907173 0.186E-03 0.2259758179 0.0072826259 9589.5500 144 -154.2075995423 0.185E-03 0.2260441264 0.0072837062 9605.4040 146 -154.2076042584 0.184E-03 0.2260496511 0.0072852222 9630.2257 147 -154.2076009864 0.182E-03 0.2260012641 0.0072853359 9669.3675 149 -154.2076425570 0.184E-03 0.2262370087 0.0072928804 9692.6520 151 -154.2076625639 0.182E-03 0.2263580627 0.0072963787 9712.8952 152 -154.2076451958 0.182E-03 0.2262601884 0.0072932250 9749.6505 153 -154.2076455641 0.181E-03 0.2262571512 0.0072933861 9783.8794 154 -154.2076616502 0.180E-03 0.2263573457 0.0072959886 9816.4849 155 -154.2076585180 0.180E-03 0.2263218211 0.0072960070 9842.8702 156 -154.2076828914 0.180E-03 0.2264485134 0.0073007007 9850.0314 157 -154.2076852480 0.179E-03 0.2264693346 0.0073010054 9864.2624 158 -154.2076773334 0.178E-03 0.2264266466 0.0072994843 9874.5032 159 -154.2076790240 0.177E-03 0.2264282722 0.0073000267 9897.9740 160 -154.2076748847 0.176E-03 0.2264113404 0.0072993046 9911.6865 161 -154.2076628551 0.175E-03 0.2263355137 0.0072972891 9924.0919 163 -154.2076173012 0.176E-03 0.2260660257 0.0072891794 9965.5331 165 -154.2075890826 0.175E-03 0.2258990953 0.0072844080 9989.9999 166 -154.2076182420 0.177E-03 0.2260758438 0.0072893724 10003.8693 168 -154.2075972078 0.176E-03 0.2259642093 0.0072854429 10014.1635 169 -154.2075784246 0.176E-03 0.2258461731 0.0072823341 10045.0609 170 -154.2075633281 0.176E-03 0.2257664603 0.0072793769 10072.6515 171 -154.2075513795 0.176E-03 0.2256899078 0.0072773642 10105.8166 172 -154.2075507158 0.175E-03 0.2256656981 0.0072777767 10135.0841 173 -154.2075389986 0.174E-03 0.2255891089 0.0072759287 10136.8763 174 -154.2075274953 0.173E-03 0.2255220532 0.0072739063 10159.6285 175 -154.2075385200 0.173E-03 0.2255935054 0.0072756407 10189.6363 176 -154.2075449910 0.172E-03 0.2256090401 0.0072774807 10196.8752 177 -154.2075387471 0.171E-03 0.2255651312 0.0072765572 10215.5290 179 -154.2075427850 0.170E-03 0.2256081728 0.0072766839 10226.2263 180 -154.2075545732 0.170E-03 0.2256804225 0.0072786003 10231.0324 181 -154.2075698094 0.169E-03 0.2257298557 0.0072826583 10261.3005 182 -154.2075614159 0.168E-03 0.2256749750 0.0072814172 10291.7136 185 -154.2075622736 0.168E-03 0.2256756373 0.0072816537 10300.2841 186 -154.2075451995 0.168E-03 0.2255958399 0.0072781289 10315.5943 188 -154.2075551771 0.168E-03 0.2256397018 0.0072801589 10340.9928 189 -154.2075470188 0.167E-03 0.2255822603 0.0072790426 10354.4281 190 -154.2075596112 0.169E-03 0.2256746342 0.0072806812 10378.4350 191 -154.2075508163 0.168E-03 0.2256184381 0.0072792541 10395.1969 192 -154.2075458937 0.167E-03 0.2255796535 0.0072786523 10405.6082 193 -154.2075502794 0.166E-03 0.2255989772 0.0072796629 10419.5785 194 -154.2075402374 0.166E-03 0.2255467199 0.0072777693 10452.0639 196 -154.2075331978 0.164E-03 0.2255273713 0.0072759119 10460.6642 197 -154.2075454413 0.162E-03 0.2256237815 0.0072773866 10475.6555 198 -154.2075395917 0.162E-03 0.2255810175 0.0072765284 10498.4675 201 -154.2075458891 0.160E-03 0.2256170011 0.0072777129 10512.0525 203 -154.2075456775 0.158E-03 0.2255989330 0.0072780350 10532.4712 204 -154.2075511424 0.158E-03 0.2256468331 0.0072787173 10537.1969 205 -154.2075297451 0.158E-03 0.2255193945 0.0072750023 10541.3191 207 -154.2075468640 0.158E-03 0.2256078157 0.0072783005 10573.8948 209 -154.2075443601 0.156E-03 0.2256111245 0.0072772684 10578.1692 210 -154.2075561835 0.156E-03 0.2256688303 0.0072796451 10583.8740 212 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0.910E-04 0.2259919384 0.0072976557 12777.3503 570 -154.2076279173 0.907E-04 0.2259818057 0.0072971308 12787.5826 573 -154.2076247168 0.902E-04 0.2259698502 0.0072963960 12792.0283 575 -154.2076212856 0.900E-04 0.2259541435 0.0072956695 12799.4855 576 -154.2076252082 0.899E-04 0.2259729183 0.0072964688 12803.7347 577 -154.2076219051 0.899E-04 0.2259537853 0.0072958834 12806.8490 578 -154.2076162191 0.899E-04 0.2259228269 0.0072948377 12809.7058 579 -154.2076255270 0.902E-04 0.2259660301 0.0072968055 12813.2620 580 -154.2076194307 0.903E-04 0.2259288681 0.0072957595 12816.0178 582 -154.2076138061 0.900E-04 0.2258949378 0.0072947631 12822.2689 583 -154.2076147099 0.899E-04 0.2258929724 0.0072951381 12828.0200 584 -154.2076160899 0.897E-04 0.2259004129 0.0072953928 12830.2177 585 -154.2076137146 0.896E-04 0.2258831697 0.0072950708 12834.3260 586 -154.2076127440 0.895E-04 0.2258829276 0.0072947767 12837.6533 587 -154.2076121305 0.893E-04 0.2258780775 0.0072946925 12840.3611 588 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609 -154.2076128508 0.874E-04 0.2258879377 0.0072945915 12916.8286 611 -154.2076110949 0.871E-04 0.2258730963 0.0072944108 12925.9206 612 -154.2076176009 0.872E-04 0.2259080031 0.0072956418 12927.1296 614 -154.2076183244 0.871E-04 0.2259134387 0.0072957311 12933.8152 616 -154.2076125716 0.870E-04 0.2258832736 0.0072946450 12940.3532 618 -154.2076069339 0.868E-04 0.2258508673 0.0072936220 12945.6714 619 -154.2076111598 0.868E-04 0.2258795869 0.0072942523 12954.9697 622 -154.2076064430 0.865E-04 0.2258549068 0.0072933590 12959.2529 624 -154.2076036090 0.863E-04 0.2258422070 0.0072927535 12964.0986 625 -154.2076034234 0.862E-04 0.2258410030 0.0072927290 12969.9596 626 -154.2076050321 0.860E-04 0.2258480600 0.0072930632 12977.0814 627 -154.2076025618 0.859E-04 0.2258358113 0.0072925891 12981.8633 632 -154.2076134175 0.854E-04 0.2259051867 0.0072942863 12987.4584 633 -154.2076152787 0.853E-04 0.2259150722 0.0072946583 12992.1877 634 -154.2076171457 0.852E-04 0.2259289878 0.0072948878 12999.8769 636 -154.2076157665 0.850E-04 0.2259206718 0.0072946343 13003.8060 638 -154.2076152187 0.847E-04 0.2259182594 0.0072945230 13011.6937 640 -154.2076137132 0.845E-04 0.2259069537 0.0072943315 13017.5386 642 -154.2076103515 0.842E-04 0.2258858735 0.0072937590 13019.0510 643 -154.2076153091 0.843E-04 0.2259154330 0.0072946062 13021.9906 645 -154.2076130817 0.840E-04 0.2259023501 0.0072942476 13030.5330 647 -154.2076057226 0.840E-04 0.2258604408 0.0072929233 13034.0446 648 -154.2076081073 0.839E-04 0.2258733335 0.0072933630 13044.2024 653 -154.2076078912 0.835E-04 0.2258729730 0.0072933484 13047.7583 655 -154.2076033485 0.833E-04 0.2258460764 0.0072925792 13048.9481 656 -154.2075991780 0.823E-04 0.2258347143 0.0072914710 13058.2220 657 -154.2076017939 0.822E-04 0.2258511673 0.0072918857 13062.6528 660 -154.2076094320 0.823E-04 0.2258902683 0.0072933876 13068.7525 661 -154.2076112698 0.822E-04 0.2258974302 0.0072937915 13072.4291 662 -154.2076078522 0.822E-04 0.2258773980 0.0072931762 13075.7876 664 -154.2076066393 0.821E-04 0.2258710509 0.0072929766 13077.6860 666 -154.2076114739 0.819E-04 0.2258959211 0.0072939481 13088.1910 669 -154.2076038958 0.817E-04 0.2258537473 0.0072925708 13098.2440 672 -154.2076128195 0.819E-04 0.2259014956 0.0072942662 13104.4090 675 -154.2076194064 0.817E-04 0.2259447629 0.0072952644 13112.2437 679 -154.2076335906 0.818E-04 0.2260315123 0.0072976227 13120.3724 681 -154.2076337487 0.817E-04 0.2260296264 0.0072977035 13129.3733 684 -154.2076333354 0.816E-04 0.2260298273 0.0072975823 13135.1310 685 -154.2076354232 0.815E-04 0.2260454030 0.0072978588 13137.7333 686 -154.2076362419 0.814E-04 0.2260500614 0.0072980099 13139.5283 687 -154.2076371434 0.813E-04 0.2260512748 0.0072982696 13144.6777 689 -154.2076348985 0.811E-04 0.2260390827 0.0072978511 13147.6303 690 -154.2076309818 0.811E-04 0.2260166878 0.0072971561 13155.1030 693 -154.2076358314 0.808E-04 0.2260372025 0.0072982407 13159.5636 694 -154.2076321638 0.808E-04 0.2260124837 0.0072976843 13163.1610 698 -154.2076358903 0.804E-04 0.2260318642 0.0072984165 13171.3716 700 -154.2076345073 0.801E-04 0.2260198059 0.0072982764 13173.8847 701 -154.2076348859 0.800E-04 0.2260223245 0.0072983278 13179.0046 705 -154.2076386173 0.789E-04 0.2260486703 0.0072988288 13187.0999 706 -154.2076404334 0.788E-04 0.2260612404 0.0072990888 13236.2688 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 62.907211 GB ] [ VIRT MEM : 68.590950 GB ] <<<<< .. .. >>>>> [ WALL TIME: 816751.339897 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 83052656 .. >>>>> [ RES MEM : 62.907211 GB ] [ VIRT MEM : 68.590950 GB ] <<<<< .. .. >>>>> [ WALL TIME: 816751.521432 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 83052656 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 83384943 * Number of fragmented tasks 8504 * Number of threads for PT2 72 * Memory (Gb) 13.28731593906879 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0867427488 0.134E-02 0.2112683348 0.0070905169 3166.2750 4 -154.0857764860 0.141E-02 0.2062735080 0.0068966419 3751.3215 5 -154.0854069913 0.113E-02 0.2039002278 0.0068340080 4242.6940 6 -154.0853337889 0.920E-03 0.2032116596 0.0068278582 4772.5494 7 -154.0860596790 0.110E-02 0.2071364154 0.0069718860 5190.5941 8 -154.0862133451 0.959E-03 0.2085013178 0.0069829478 5690.1421 9 -154.0861159430 0.847E-03 0.2081531024 0.0069582198 6168.0730 10 -154.0861744029 0.759E-03 0.2091220393 0.0069484010 6260.7868 11 -154.0861134405 0.687E-03 0.2088847035 0.0069298995 6364.3916 12 -154.0859030879 0.670E-03 0.2075331592 0.0068968484 6705.3319 13 -154.0860375699 0.630E-03 0.2082497248 0.0069219736 6826.8345 14 -154.0861132177 0.587E-03 0.2086632574 0.0069359633 7146.2565 15 -154.0860824228 0.547E-03 0.2085564393 0.0069288602 7380.4604 16 -154.0860981242 0.511E-03 0.2085921129 0.0069343433 7437.5159 17 -154.0861616379 0.484E-03 0.2088402107 0.0069483858 7517.7260 18 -154.0859676591 0.493E-03 0.2078196291 0.0069096937 7771.4684 19 -154.0858969516 0.472E-03 0.2075093889 0.0068939067 8170.7069 20 -154.0859264155 0.448E-03 0.2075867055 0.0069007086 8563.6953 21 -154.0858961938 0.428E-03 0.2075391119 0.0068918443 8606.1898 22 -154.0859094067 0.408E-03 0.2075365229 0.0068963833 8757.1859 23 -154.0858792611 0.391E-03 0.2072512463 0.0068939187 8839.0139 24 -154.0857454479 0.398E-03 0.2065080485 0.0068684165 8973.9856 25 -154.0857297603 0.382E-03 0.2064648313 0.0068635501 9061.4744 26 -154.0857192593 0.367E-03 0.2063442656 0.0068636039 9116.5106 27 -154.0857475587 0.354E-03 0.2064018985 0.0068716213 9485.5821 28 -154.0857184800 0.345E-03 0.2061882860 0.0068670484 9820.7834 29 -154.0857238546 0.333E-03 0.2061594061 0.0068696780 10119.2443 30 -154.0857791745 0.326E-03 0.2064442112 0.0068803814 10439.3531 31 -154.0856693017 0.334E-03 0.2058122482 0.0068610593 10516.1760 32 -154.0857676284 0.315E-03 0.2064452777 0.0068769359 10809.1333 33 -154.0858267904 0.311E-03 0.2066702622 0.0068913663 10921.2187 34 -154.0856976214 0.326E-03 0.2059565477 0.0068675474 11244.4744 35 -154.0856953586 0.317E-03 0.2059851170 0.0068656887 11349.7001 36 -154.0856460228 0.305E-03 0.2057195443 0.0068567249 11473.8390 37 -154.0856142753 0.298E-03 0.2055981873 0.0068495027 11536.2985 38 -154.0856343852 0.289E-03 0.2057981649 0.0068520393 11583.9234 39 -154.0857625962 0.310E-03 0.2065772573 0.0068742454 11697.0339 40 -154.0858071476 0.305E-03 0.2068281858 0.0068818185 11801.5672 41 -154.0858821845 0.310E-03 0.2073200838 0.0068938837 11982.0480 42 -154.0858106900 0.311E-03 0.2069020288 0.0068810759 12168.3004 43 -154.0857567287 0.308E-03 0.2066104422 0.0068703315 12411.8155 44 -154.0856877595 0.309E-03 0.2062325926 0.0068576476 12455.4055 45 -154.0857339003 0.297E-03 0.2065670326 0.0068641468 12570.7032 46 -154.0856693746 0.298E-03 0.2062785034 0.0068506522 12606.0345 47 -154.0856935801 0.292E-03 0.2064021993 0.0068557255 12825.9185 48 -154.0856612913 0.284E-03 0.2062002001 0.0068493257 12907.7196 49 -154.0855756323 0.291E-03 0.2057659463 0.0068323300 13031.8379 50 -154.0855209365 0.279E-03 0.2054800970 0.0068211365 13165.4384 51 -154.0854653006 0.280E-03 0.2051327475 0.0068118113 13269.6606 52 -154.0854679277 0.274E-03 0.2050852650 0.0068142728 13373.4085 53 -154.0854446222 0.268E-03 0.2049701016 0.0068090111 13427.0072 54 -154.0854480390 0.263E-03 0.2049482322 0.0068111507 13508.2473 55 -154.0854386392 0.258E-03 0.2049494935 0.0068075330 13588.2023 56 -154.0854916032 0.249E-03 0.2053027183 0.0068154072 13629.9231 57 -154.0854587503 0.247E-03 0.2051199821 0.0068093755 13649.9523 58 -154.0855146838 0.249E-03 0.2054583468 0.0068186075 13758.5251 59 -154.0855511988 0.247E-03 0.2057141429 0.0068239643 13786.6916 60 -154.0856365854 0.258E-03 0.2061417197 0.0068406308 13838.5172 61 -154.0855927795 0.256E-03 0.2058634833 0.0068334137 13900.0193 62 -154.0856454075 0.257E-03 0.2061573944 0.0068429687 13963.8266 63 -154.0856615126 0.253E-03 0.2061892512 0.0068474887 14081.1763 64 -154.0856168600 0.250E-03 0.2059321600 0.0068392353 14109.3530 65 -154.0855959173 0.247E-03 0.2058258427 0.0068353746 14142.3807 66 -154.0856144292 0.244E-03 0.2059156304 0.0068388392 14147.1169 67 -154.0855854360 0.242E-03 0.2057657991 0.0068332581 14234.2059 68 -154.0855791686 0.238E-03 0.2057914929 0.0068304132 14304.3038 69 -154.0855774796 0.235E-03 0.2057660854 0.0068300710 14391.7763 70 -154.0855883470 0.230E-03 0.2057726242 0.0068336582 14413.5371 71 -154.0856297731 0.231E-03 0.2059858595 0.0068421309 14504.1176 72 -154.0856233213 0.227E-03 0.2059232701 0.0068418142 14514.5732 73 -154.0855760569 0.229E-03 0.2056871540 0.0068323117 14546.8417 74 -154.0855874285 0.226E-03 0.2057692939 0.0068337945 14655.9772 75 -154.0855978826 0.224E-03 0.2058513725 0.0068348370 14684.6223 76 -154.0855889864 0.221E-03 0.2057780029 0.0068339294 14733.2991 77 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-154.0854586408 0.214E-03 0.2052058349 0.0068042825 15663.2219 95 -154.0854717952 0.212E-03 0.2052644548 0.0068072045 15693.6738 96 -154.0854839727 0.211E-03 0.2053001723 0.0068107041 15755.2910 97 -154.0854673171 0.209E-03 0.2052482457 0.0068064823 15827.5805 98 -154.0854955316 0.209E-03 0.2054146834 0.0068115423 15851.9476 100 -154.0855166749 0.208E-03 0.2055456948 0.0068148091 15893.4718 101 -154.0855096785 0.206E-03 0.2055250508 0.0068130179 15915.6768 103 -154.0855307153 0.204E-03 0.2056712105 0.0068159397 16008.8986 104 -154.0854952239 0.205E-03 0.2054426052 0.0068103166 16093.8691 105 -154.0855078689 0.204E-03 0.2055281071 0.0068124636 16165.6204 106 -154.0855118546 0.202E-03 0.2055710245 0.0068126304 16175.9300 107 -154.0854945966 0.200E-03 0.2054969216 0.0068085638 16206.6122 109 -154.0854418968 0.204E-03 0.2051743795 0.0067995631 16231.4329 110 -154.0854335741 0.202E-03 0.2051362328 0.0067978478 16263.1576 111 -154.0854613832 0.202E-03 0.2052768063 0.0068032448 16339.7829 112 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