Date: 18/03/2021 02:37:28 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : CBD_D4h Task server running : tcp://172.28.1.53:41279 * mo_num 80 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000890 s ] [ CPU TIME: 0.141949 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.005437 s ] [ CPU TIME: 0.399164 s ] <<<<< .. * N_int 2 MO map initialized: 5250420 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.019472 s ] [ CPU TIME: 1.239135 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.024696 s ] [ CPU TIME: 1.552379 s ] <<<<< .. AO map initialized : 6374235 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019646 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.034135 s ] [ CPU TIME: 2.116543 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019691 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.036881 s ] [ CPU TIME: 2.285994 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.040525 s ] [ CPU TIME: 2.506147 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.043831 s ] [ CPU TIME: 2.708664 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.047512 s ] [ CPU TIME: 2.945801 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.048637 s ] [ CPU TIME: 3.020554 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.021370 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.152865 s ] [ CPU TIME: 8.528426 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.156723 s ] [ CPU TIME: 8.777736 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.021542 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.179391 s ] [ CPU TIME: 10.249148 s ] <<<<< .. .. >>>>> [ RES MEM : 0.021545 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.193300 s ] [ CPU TIME: 11.164354 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.017702 0.000000 C 6.000000 1.017702 0.000000 0.000000 C 6.000000 -1.017702 0.000000 0.000000 C 6.000000 0.000000 -1.017702 0.000000 H 1.000000 0.000000 2.092429 0.000000 H 1.000000 2.092429 0.000000 0.000000 H 1.000000 0.000000 -2.092429 0.000000 H 1.000000 -2.092429 0.000000 0.000000 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 36.3832054138184 MB Number of AO integrals : 3212443 cpu time : 98.7785150000000 s wall time : 1.69571208953857 s ( x 58.2519377018058 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.072437 GB ] [ VIRT MEM : 5.165722 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.778252 s ] [ CPU TIME: 103.744199 s ] <<<<< .. Buffers : 17.57608 MB / core 77.38095 % in 3.06361198425293 s 60.1256484985352 MB Molecular integrals provided: Size of MO map 58.4724922180176 MB Number of MO integrals: 3029659 cpu time : 243.446585000000 s wall time : 3.56326889991760 s ( x 68.3211376513374 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.734360 GB ] [ VIRT MEM : 5.909088 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.310244 s ] [ CPU TIME: 345.436074 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.734360 GB ] [ VIRT MEM : 5.909088 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.311779 s ] [ CPU TIME: 345.545199 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 Read psi_coef 1 2 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.736061 GB ] [ VIRT MEM : 5.910587 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.334626 s ] [ CPU TIME: 347.164326 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.736061 GB ] [ VIRT MEM : 5.910587 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.335240 s ] [ CPU TIME: 347.208244 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.739082 GB ] [ VIRT MEM : 5.913574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.355341 s ] [ CPU TIME: 348.630400 s ] <<<<< .. .. >>>>> [ RES MEM : 0.739155 GB ] [ VIRT MEM : 5.913574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.379120 s ] [ CPU TIME: 350.279900 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 0.739155 GB ] [ VIRT MEM : 5.913574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.379834 s ] [ CPU TIME: 350.330348 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 0.739155 GB ] [ VIRT MEM : 5.916561 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.380920 s ] [ CPU TIME: 350.405577 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 0.750019 GB ] [ VIRT MEM : 5.934174 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.384060 s ] [ CPU TIME: 350.608964 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 0.750019 GB ] [ VIRT MEM : 5.934174 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.384677 s ] [ CPU TIME: 350.651997 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.750019 GB ] [ VIRT MEM : 5.934174 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.404043 s ] [ CPU TIME: 351.985431 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.750019 GB ] [ VIRT MEM : 5.934174 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.404691 s ] [ CPU TIME: 352.030566 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 1.120461 GB ] [ VIRT MEM : 7.816826 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.722354 s ] [ CPU TIME: 373.087019 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 1.120461 GB ] [ VIRT MEM : 7.816826 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.738515 s ] [ CPU TIME: 373.248966 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.123138 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.764797 s ] [ CPU TIME: 374.040202 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.123138 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.765518 s ] [ CPU TIME: 374.092237 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 1.123138 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.769599 s ] [ CPU TIME: 374.379438 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.123138 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.785861 s ] [ CPU TIME: 375.531731 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 1.123337 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.792071 s ] [ CPU TIME: 375.971118 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 1.123337 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.792771 s ] [ CPU TIME: 376.020723 s ] <<<<< .. .. >>>>> [ RES MEM : 1.123337 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.793394 s ] [ CPU TIME: 376.065189 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.123337 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.794609 s ] [ CPU TIME: 376.150035 s ] <<<<< .. .. >>>>> [ RES MEM : 1.123337 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.794886 s ] [ CPU TIME: 376.170796 s ] <<<<< .. * Nuclear repulsion energy 99.44981960704467 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.123337 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.795560 s ] [ CPU TIME: 376.216995 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 1.129181 GB ] [ VIRT MEM : 7.886032 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.804308 s ] [ CPU TIME: 376.836627 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 1.129181 GB ] [ VIRT MEM : 7.886032 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.805006 s ] [ CPU TIME: 376.886033 s ] <<<<< .. * Target maximum memory (GB) 170 * Number of occupation patterns 1 .. >>>>> [ RES MEM : 1.129395 GB ] [ VIRT MEM : 7.889019 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.805896 s ] [ CPU TIME: 376.939701 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.129395 GB ] [ VIRT MEM : 7.889019 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.807220 s ] [ CPU TIME: 377.032345 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.129635 GB ] [ VIRT MEM : 7.889019 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.810482 s ] [ CPU TIME: 377.260807 s ] <<<<< .. .. >>>>> [ RES MEM : 1.129868 GB ] [ VIRT MEM : 7.889019 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.811063 s ] [ CPU TIME: 377.301242 s ] <<<<< .. * Energy of state 1 -153.5938829570406 * S^2 of state 1 0.000000000000000 -------------------------------------------------------------------------------- * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.129868 GB ] [ VIRT MEM : 7.895203 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.857354 s ] [ CPU TIME: 380.549073 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 1.000000 # Total weight 1.000000 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.129868 GB ] [ VIRT MEM : 7.895203 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.858269 s ] [ CPU TIME: 380.613923 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 1.129868 GB ] [ VIRT MEM : 7.895203 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.860336 s ] [ CPU TIME: 380.760118 s ] <<<<< .. .. >>>>> [ RES MEM : 1.129868 GB ] [ VIRT MEM : 7.895203 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.860747 s ] [ CPU TIME: 380.789369 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 1.129868 GB ] [ VIRT MEM : 7.895203 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.861028 s ] [ CPU TIME: 380.809777 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 4 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.5938829570406 * PT2 Energy denominator 99.44981960704467 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of virtual MOs 0 * Number of active MOs 76 Active MOs: 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 1.133060 GB ] [ VIRT MEM : 7.907326 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.896961 s ] [ CPU TIME: 382.650961 s ] <<<<< .. n_d = 4 .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.133297 GB ] [ VIRT MEM : 7.907326 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.172453 s ] [ CPU TIME: 395.299355 s ] <<<<< .. .. >>>>> [ RES MEM : 1.133938 GB ] [ VIRT MEM : 7.907326 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.178590 s ] [ CPU TIME: 395.718777 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 10 * Number of unique beta determinants 6 * Number of unique alpha determinants 6 Using pt2-matching weight in selection # PT2 weight 1.500000 0.5000000 # Total weight 1.500000 5.0000001E+19 .. >>>>> [ RES MEM : 1.134094 GB ] [ VIRT MEM : 7.907333 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.215635 s ] [ CPU TIME: 398.261178 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 2.250000 0.2500000 # Total weight 2.250000 2.5000001E+19 * Correlation ratio -0.1708026360596990E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.59388296 99.44981961 # Excit. (au) 0.00000000 253.04370256 # Excit. (eV) 0.00000000 6885.67255806 # PT2 -0.79794539 0.00000000 0.00000000 0.00000000 # rPT2 -0.32789946 0.00000000 0.00000000 0.00000000 # # E+PT2 -154.39182835 0.00000000 99.44981961 0.00000000 # E+rPT2 -153.92178242 0.00000000 99.44981961 0.00000000 # Excit. (au) 0.00000000 0.00000000 253.84164795 0.00000000 # Excit. (eV) 0.00000000 0.00000000 6907.38576653 0.00000000 # ============ ============================= ============================= N_det = 10 N_states = 2 N_sop = 5 * State 1 < S^2 > = 0.000000000000000E+000 E = -153.593882957041 Variance = 1.62795686335312 PT norm = 1.19729121049482 PT2 = -0.797945388807803 rPT2 = -0.327899462428848 E+PT2 = -154.391828345848 +/- 0.000000000000000E+000 E+rPT2 = -153.921782419469 +/- 0.000000000000000E+000 * State 2 < S^2 > = 0.000000000000000E+000 E = 99.4498196070447 Variance = 0.000000000000000E+000 PT norm = 0.000000000000000E+000 PT2 = 0.000000000000000E+000 rPT2 = 0.000000000000000E+000 E+PT2 = 99.4498196070447 +/- 0.000000000000000E+000 E+rPT2 = 99.4498196070447 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 253.043702564085 6885.67255805649 ----- Variational + perturbative Energy difference (au | eV) Delta E = 253.841647952893 6907.38576652944 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 253.371602026514 6894.59516038711 .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.134094 GB ] [ VIRT MEM : 7.907333 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.217410 s ] [ CPU TIME: 398.383736 s ] <<<<< .. Energy components ================= Vnn : Nucleus-Nucleus potential energy Ven : Electron-Nucleus potential energy Vee : Electron-Electron potential energy Vecp : Potential energy of the pseudo-potentials T : Electronic kinetic energy State 1 --------- Vnn = 99.4498196070447 Ven = -556.915415233977 Vee = 150.102382170585 Vecp = 0.000000000000000E+000 T = 153.769330499306 State 2 --------- Vnn = 99.4498196070447 Ven = 0.000000000000000E+000 Vee = 0.000000000000000E+000 Vecp = 0.000000000000000E+000 T = 0.000000000000000E+000 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.135357 GB ] [ VIRT MEM : 7.907333 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.260797 s ] [ CPU TIME: 401.389168 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.135357 GB ] [ VIRT MEM : 7.907333 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.264185 s ] [ CPU TIME: 401.615861 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.135357 GB ] [ VIRT MEM : 7.907333 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.267035 s ] [ CPU TIME: 401.808045 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.135593 GB ] [ VIRT MEM : 7.907333 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.289031 s ] [ CPU TIME: 403.326831 s ] <<<<< .. * Energy of state 1 -153.6888429161752 * S^2 of state 1 -0.3883388322647975E-17 * Energy of state 2 -153.6174708033553 * S^2 of state 2 0.2363010762463008E-17 * Saved determinants 10 -------------------------------------------------------------------------------- * Number of unique beta determinants 6 * Number of unique alpha determinants 6 Using pt2-matching weight in selection # PT2 weight 2.250000 0.2500000 # Total weight 2.250000 0.2761695 .. >>>>> [ RES MEM : 1.135765 GB ] [ VIRT MEM : 7.907333 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.334299 s ] [ CPU TIME: 406.523448 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 1.135765 GB ] [ VIRT MEM : 7.907333 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.334598 s ] [ CPU TIME: 406.544266 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.6888429161752 * PT2 Energy denominator -153.6174708033553 .. >>>>> [ RES MEM : 1.140041 GB ] [ VIRT MEM : 7.911819 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.341547 s ] [ CPU TIME: 407.042626 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 1.140041 GB ] [ VIRT MEM : 7.911819 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.341824 s ] [ CPU TIME: 407.063949 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 10 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7014791294932365E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 9 -154.2806934972 0.00 1.5087704156 0.2669706576 0.1889 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.142399 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.550842 s ] [ CPU TIME: 420.944293 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 1.142399 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.551223 s ] [ CPU TIME: 420.971906 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 10 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7014791294932365E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 9 -154.2382009615 0.00 1.5281588882 0.3010958352 0.1918 ========== ================= =========== =============== =============== ================= n_d = 14 Using pt2-matching weight in selection # PT2 weight 2.250000 0.2500000 # Total weight 2.250000 0.2761695 .. >>>>> [ RES MEM : 1.142403 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.762040 s ] [ CPU TIME: 434.736422 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 1.142403 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.762314 s ] [ CPU TIME: 434.756552 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 2.157184 0.2607567 # Total weight 2.157184 0.2880521 * Correlation ratio 0.1607163651964352 Summary at N_det = 10 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.68884292 -153.61747080 # Excit. (au) 0.00000000 0.07137211 # Excit. (eV) 0.00000000 1.94213487 # PT2 -0.59185058 0.00000000 -0.62073016 0.00000000 # rPT2 -0.46713835 0.00000000 -0.47708258 0.00000000 # # E+PT2 -154.28069350 0.00000000 -154.23820096 0.00000000 # E+rPT2 -154.15598127 0.00000000 -154.09455338 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.04249254 0.00000000 # Excit. (eV) 0.00000000 0.00000000 1.15628124 0.00000000 # ============ ============================= ============================= N_det = 10 N_states = 2 N_sop = 5 * State 1 < S^2 > = -3.883388322647975E-018 E = -153.688842916175 Variance = 1.50877041564876 PT norm = 0.516692033642350 PT2 = -0.591850581050658 rPT2 = -0.467138348853339 E+PT2 = -154.280693497226 +/- 0.000000000000000E+000 E+rPT2 = -154.155981265029 +/- 0.000000000000000E+000 * State 2 < S^2 > = 2.363010762463008E-018 E = -153.617470803355 Variance = 1.52815888821781 PT norm = 0.548722001765499 PT2 = -0.620730158136815 rPT2 = -0.477082580186051 E+PT2 = -154.238200961492 +/- 0.000000000000000E+000 E+rPT2 = -154.094553383541 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 7.137211281997224E-002 1.94213487107245 ----- Variational + perturbative Energy difference (au | eV) Delta E = 4.249253573381528E-002 1.15628124414780 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 6.142788148724776E-002 1.67153844798476 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -556.928371984440 Vee = 149.970460819037 Vecp = 0.000000000000000E+000 T = 153.819248642183 State 2 --------- Vnn = 99.4498196070447 Ven = -556.984904149619 Vee = 150.014781305401 Vecp = 0.000000000000000E+000 T = 153.902832433818 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3279 -153.37025779 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== 0.0000 99.44981961 252.82007739 6879.58740488 =========== =================== =================== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.142426 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.799637 s ] [ CPU TIME: 437.308250 s ] <<<<< .. * Energy of state 1 -153.7040652566979 * S^2 of state 1 0.1459653130399744E-16 * Energy of state 2 -153.6221659517227 * S^2 of state 2 -0.2273392006123585E-17 * Saved determinants 17 -------------------------------------------------------------------------------- * Number of unique beta determinants 11 * Number of unique alpha determinants 11 Using pt2-matching weight in selection # PT2 weight 2.157184 0.2607567 # Total weight 2.157184 0.2822602 .. >>>>> [ RES MEM : 1.142609 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.261599 s ] [ CPU TIME: 453.510550 s ] <<<<< .. * Number of generators 17 .. >>>>> [ RES MEM : 1.142609 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.261882 s ] [ CPU TIME: 453.532224 s ] <<<<< .. * Number of selectors 17 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7040652566979 * PT2 Energy denominator -153.6221659517227 .. >>>>> [ RES MEM : 1.142609 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.265765 s ] [ CPU TIME: 453.806828 s ] <<<<< .. * Number of generators 17 .. >>>>> [ RES MEM : 1.142609 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.266040 s ] [ CPU TIME: 453.826788 s ] <<<<< .. * Number of selectors 17 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 17 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7091729305684567E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 16 -154.2643601099 0.00 1.4705665951 0.2430372061 0.2002 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.142609 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.483205 s ] [ CPU TIME: 467.930561 s ] <<<<< .. * Number of generators 17 .. >>>>> [ RES MEM : 1.142609 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.483485 s ] [ CPU TIME: 467.937698 s ] <<<<< .. * Number of selectors 17 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 17 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7091729305684567E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 16 -154.2341572314 0.00 1.5168963086 0.2944868932 0.2010 ========== ================= =========== =============== =============== ================= n_d = 24 Using pt2-matching weight in selection # PT2 weight 2.157184 0.2607567 # Total weight 2.157184 0.2822602 .. >>>>> [ RES MEM : 1.142727 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.702688 s ] [ CPU TIME: 482.109354 s ] <<<<< .. * Number of generators 17 .. >>>>> [ RES MEM : 1.142727 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.702966 s ] [ CPU TIME: 482.129655 s ] <<<<< .. * Number of selectors 17 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.307295 0.5737038 # Total weight 1.307295 0.6210147 * Correlation ratio 0.1884615123280553 Summary at N_det = 17 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.70406526 -153.62216595 # Excit. (au) 0.00000000 0.08189930 # Excit. (eV) 0.00000000 2.22859447 # PT2 -0.56029485 0.00000000 -0.61199128 0.00000000 # rPT2 -0.45074665 0.00000000 -0.47276746 0.00000000 # # E+PT2 -154.26436011 0.00000000 -154.23415723 0.00000000 # E+rPT2 -154.15481190 0.00000000 -154.09493341 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.03020288 0.00000000 # Excit. (eV) 0.00000000 0.00000000 0.82186251 0.00000000 # ============ ============================= ============================= N_det = 17 N_states = 2 N_sop = 12 * State 1 < S^2 > = 1.459653130399744E-017 E = -153.704065256698 Variance = 1.47056659511895 PT norm = 0.492988038456823 PT2 = -0.560294853200775 rPT2 = -0.450746647379959 E+PT2 = -154.264360109899 +/- 0.000000000000000E+000 E+rPT2 = -154.154811904078 +/- 0.000000000000000E+000 * State 2 < S^2 > = -2.273392006123585E-018 E = -153.622165951723 Variance = 1.51689630862869 PT norm = 0.542666465874941 PT2 = -0.611991279674910 rPT2 = -0.472767459366894 E+PT2 = -154.234157231398 +/- 0.000000000000000E+000 E+rPT2 = -154.094933411090 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 8.189930497522369E-002 2.22859447232826 ----- Variational + perturbative Energy difference (au | eV) Delta E = 3.020287850108827E-002 0.821862506602347 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.987849298827541E-002 1.62937742298774 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -556.959487290184 Vee = 149.949984376966 Vecp = 0.000000000000000E+000 T = 153.855618049475 State 2 --------- Vnn = 99.4498196070447 Ven = -556.991334738914 Vee = 150.008596064264 Vecp = 0.000000000000000E+000 T = 153.910753115882 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4671 -154.12265627 -0.3279 -153.34546968 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.4771 -154.13656948 -0.01391321 -0.37859777 0.0000 99.43935303 252.78482270 6878.62807544 =========== =================== =================== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.143932 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.779514 s ] [ CPU TIME: 487.506570 s ] <<<<< .. * Energy of state 1 -153.7180584725834 * S^2 of state 1 -0.6308817188203235E-17 * Energy of state 2 -153.6339399408700 * S^2 of state 2 -0.2087518293836300E-17 * Saved determinants 45 -------------------------------------------------------------------------------- * Number of unique beta determinants 26 * Number of unique alpha determinants 26 Using pt2-matching weight in selection # PT2 weight 1.307295 0.5737038 # Total weight 1.307295 0.6116046 .. >>>>> [ RES MEM : 1.144287 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.825772 s ] [ CPU TIME: 490.727320 s ] <<<<< .. * Number of generators 45 .. >>>>> [ RES MEM : 1.144287 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.826048 s ] [ CPU TIME: 490.747505 s ] <<<<< .. * Number of selectors 45 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7180584725834 * PT2 Energy denominator -153.6339399408700 .. >>>>> [ RES MEM : 1.144287 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.829997 s ] [ CPU TIME: 491.026497 s ] <<<<< .. * Number of generators 45 .. >>>>> [ RES MEM : 1.144287 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.830268 s ] [ CPU TIME: 491.045995 s ] <<<<< .. * Number of selectors 45 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 45 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7399332337081432E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 44 -154.2556955532 0.00 1.4365770606 0.2290936223 0.3328 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.144619 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.180446 s ] [ CPU TIME: 511.818058 s ] <<<<< .. * Number of generators 45 .. >>>>> [ RES MEM : 1.144619 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.180742 s ] [ CPU TIME: 511.837794 s ] <<<<< .. * Number of selectors 45 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 45 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7399332337081432E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 44 -154.2235893165 0.00 1.4858960593 0.2780989649 0.2751 ========== ================= =========== =============== =============== ================= n_d = 63 Using pt2-matching weight in selection # PT2 weight 1.307295 0.5737038 # Total weight 1.307295 0.6116046 .. >>>>> [ RES MEM : 1.144791 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.474657 s ] [ CPU TIME: 529.878700 s ] <<<<< .. * Number of generators 45 .. >>>>> [ RES MEM : 1.144791 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.474943 s ] [ CPU TIME: 529.899156 s ] <<<<< .. * Number of selectors 45 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 0.7835072 1.276312 # Total weight 0.7835072 1.360630 * Correlation ratio 0.2133970676174762 Summary at N_det = 45 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.71805847 -153.63393994 # Excit. (au) 0.00000000 0.08411853 # Excit. (eV) 0.00000000 2.28898273 # PT2 -0.53763708 0.00000000 -0.58964938 0.00000000 # rPT2 -0.43742565 0.00000000 -0.46134876 0.00000000 # # E+PT2 -154.25569555 0.00000000 -154.22358932 0.00000000 # E+rPT2 -154.15548413 0.00000000 -154.09528870 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.03210624 0.00000000 # Excit. (eV) 0.00000000 0.00000000 0.87365554 0.00000000 # ============ ============================= ============================= N_det = 45 N_states = 2 N_sop = 20 * State 1 < S^2 > = -6.308817188203235E-018 E = -153.718058472583 Variance = 1.43657706058050 PT norm = 0.478637255475453 PT2 = -0.537637080590270 rPT2 = -0.437425653199203 E+PT2 = -154.255695553174 +/- 0.000000000000000E+000 E+rPT2 = -154.155484125783 +/- 0.000000000000000E+000 * State 2 < S^2 > = -2.087518293836300E-018 E = -153.633939940870 Variance = 1.48589605934167 PT norm = 0.527350893538668 PT2 = -0.589649375586111 rPT2 = -0.461348762319708 E+PT2 = -154.223589316456 +/- 0.000000000000000E+000 E+rPT2 = -154.095288703190 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 8.411853171344319E-002 2.28898273133895 ----- Variational + perturbative Energy difference (au | eV) Delta E = 3.210623671760149E-002 0.873655541982381 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 6.019542259292621E-002 1.63800152016727 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -556.975927591028 Vee = 149.931984541201 Vecp = 0.000000000000000E+000 T = 153.876064970199 State 2 --------- Vnn = 99.4498196070447 Ven = -556.996827480644 Vee = 149.992986521578 Vecp = 0.000000000000000E+000 T = 153.920081411151 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4507 -154.17755808 -0.4671 -154.14693260 -0.3279 -153.33243064 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.4728 -154.10964354 0.06791454 1.84804940 -0.4771 -154.11540637 0.03152623 0.85787282 0.0000 99.29846432 252.63089496 6874.43948651 =========== =================== =================== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.145653 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.534017 s ] [ CPU TIME: 534.012073 s ] <<<<< .. * Energy of state 1 -153.7368261611716 * S^2 of state 1 -0.4126751626962725E-17 * Energy of state 2 -153.6651561434319 * S^2 of state 2 0.2088512592785297E-17 * Saved determinants 114 -------------------------------------------------------------------------------- * Number of unique beta determinants 52 * Number of unique alpha determinants 52 Using pt2-matching weight in selection # PT2 weight 0.7835072 1.276312 # Total weight 0.7835072 1.338934 .. >>>>> [ RES MEM : 1.145802 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.582076 s ] [ CPU TIME: 537.322876 s ] <<<<< .. * Number of generators 114 .. >>>>> [ RES MEM : 1.145802 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.582359 s ] [ CPU TIME: 537.343595 s ] <<<<< .. * Number of selectors 114 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7368261611716 * PT2 Energy denominator -153.6651561434319 .. >>>>> [ RES MEM : 1.145802 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.586624 s ] [ CPU TIME: 537.641317 s ] <<<<< .. * Number of generators 114 .. >>>>> [ RES MEM : 1.145802 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.586908 s ] [ CPU TIME: 537.661662 s ] <<<<< .. * Number of selectors 114 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 114 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8157636150717735E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 111 -154.2457184366 0.00 1.4020942352 0.2066542126 0.4749 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.146645 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.102698 s ] [ CPU TIME: 572.215896 s ] <<<<< .. * Number of generators 114 .. >>>>> [ RES MEM : 1.146645 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.102982 s ] [ CPU TIME: 572.236494 s ] <<<<< .. * Number of selectors 114 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 114 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8157636150717735E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 110 -154.2030066682 0.00 1.4315966934 0.2302006780 0.5043 ========== ================= =========== =============== =============== ================= n_d = 161 Using pt2-matching weight in selection # PT2 weight 0.7835072 1.276312 # Total weight 0.7835072 1.338934 .. >>>>> [ RES MEM : 1.146645 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.626835 s ] [ CPU TIME: 606.974170 s ] <<<<< .. * Number of generators 114 .. >>>>> [ RES MEM : 1.146645 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.627115 s ] [ CPU TIME: 606.994640 s ] <<<<< .. * Number of selectors 114 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 0.7604253 1.315053 # Total weight 0.7604253 1.379576 * Correlation ratio 0.2457847100846131 Summary at N_det = 114 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.73682616 -153.66515614 # Excit. (au) 0.00000000 0.07167002 # Excit. (eV) 0.00000000 1.95024128 # PT2 -0.50889228 0.00000000 -0.53785052 0.00000000 # rPT2 -0.42173828 0.00000000 -0.43720552 0.00000000 # # E+PT2 -154.24571844 0.00000000 -154.20300667 0.00000000 # E+rPT2 -154.15856444 0.00000000 -154.10236166 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.04271177 0.00000000 # Excit. (eV) 0.00000000 0.00000000 1.16224687 0.00000000 # ============ ============================= ============================= N_det = 114 N_states = 2 N_sop = 34 * State 1 < S^2 > = -4.126751626962725E-018 E = -153.736826161172 Variance = 1.40209423523900 PT norm = 0.454592358660231 PT2 = -0.508892275408732 rPT2 = -0.421738282695206 E+PT2 = -154.245718436580 +/- 0.000000000000000E+000 E+rPT2 = -154.158564443867 +/- 0.000000000000000E+000 * State 2 < S^2 > = 2.088512592785297E-018 E = -153.665156143432 Variance = 1.43159669338822 PT norm = 0.479792328018071 PT2 = -0.537850524721778 rPT2 = -0.437205518034065 E+PT2 = -154.203006668154 +/- 0.000000000000000E+000 E+rPT2 = -154.102361661466 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 7.167001773970583E-002 1.95024128000472 ----- Variational + perturbative Energy difference (au | eV) Delta E = 4.271176842665925E-002 1.16224687190952 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.620278240084531E-002 1.52935620425453 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -556.984506292291 Vee = 149.907416089407 Vecp = 0.000000000000000E+000 T = 153.890444434668 State 2 --------- Vnn = 99.4498196070447 Ven = -556.998403942014 Vee = 149.961774999211 Vecp = 0.000000000000000E+000 T = 153.921653192326 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4374 -154.24137552 -0.4507 -154.21362886 -0.4671 -154.18096177 -0.3279 -153.34282232 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.4613 -154.23044455 0.01093097 0.29744709 -0.4728 -154.19897862 0.01465024 0.39865361 -0.4771 -154.18880764 -0.00784586 -0.21349693 0.0000 98.31758603 251.66040836 6848.03119070 =========== =================== =================== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.189865 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.782037 s ] [ CPU TIME: 617.849131 s ] <<<<< .. * Energy of state 1 -153.7672111585326 * S^2 of state 1 0.1333266452498590E-17 * Energy of state 2 -153.6978600455972 * S^2 of state 2 -0.1380069297157989E-17 * Saved determinants 281 -------------------------------------------------------------------------------- * Number of unique beta determinants 122 * Number of unique alpha determinants 122 Using pt2-matching weight in selection # PT2 weight 0.7604253 1.315053 # Total weight 0.7604253 1.364872 .. >>>>> [ RES MEM : 1.189865 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.865270 s ] [ CPU TIME: 623.529551 s ] <<<<< .. * Number of generators 281 .. >>>>> [ RES MEM : 1.189865 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.865570 s ] [ CPU TIME: 623.550721 s ] <<<<< .. * Number of selectors 281 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7672111585326 * PT2 Energy denominator -153.6978600455972 .. >>>>> [ RES MEM : 1.189865 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.869993 s ] [ CPU TIME: 623.864027 s ] <<<<< .. * Number of generators 281 .. >>>>> [ RES MEM : 1.189865 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.870267 s ] [ CPU TIME: 623.884195 s ] <<<<< .. * Number of selectors 281 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 281 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.9992774091660977E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 275 -154.2288127857 0.00 1.3324944857 0.1765571711 0.8959 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.190639 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.788071 s ] [ CPU TIME: 686.779308 s ] <<<<< .. * Number of generators 281 .. >>>>> [ RES MEM : 1.190639 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.788353 s ] [ CPU TIME: 686.800012 s ] <<<<< .. * Number of selectors 281 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 281 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.9992774091660977E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 275 -154.1832880309 0.00 1.3584590929 0.1945359635 0.9534 ========== ================= =========== =============== =============== ================= n_d = 397 Using pt2-matching weight in selection # PT2 weight 0.7604253 1.315053 # Total weight 0.7604253 1.364872 .. >>>>> [ RES MEM : 1.190639 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.758371 s ] [ CPU TIME: 753.354857 s ] <<<<< .. * Number of generators 281 .. >>>>> [ RES MEM : 1.190639 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.758686 s ] [ CPU TIME: 753.376669 s ] <<<<< .. * Number of selectors 281 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 0.7797214 1.282509 # Total weight 0.7797214 1.331095 * Correlation ratio 0.2995990375136289 Summary at N_det = 281 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.76721116 -153.69786005 # Excit. (au) 0.00000000 0.06935111 # Excit. (eV) 0.00000000 1.88714064 # PT2 -0.46160163 0.00000000 -0.48542799 0.00000000 # rPT2 -0.39233251 0.00000000 -0.40637369 0.00000000 # # E+PT2 -154.22881279 0.00000000 -154.18328803 0.00000000 # E+rPT2 -154.15954367 0.00000000 -154.10423373 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.04552475 0.00000000 # Excit. (eV) 0.00000000 0.00000000 1.23879216 0.00000000 # ============ ============================= ============================= N_det = 281 N_states = 2 N_sop = 79 * State 1 < S^2 > = 1.333266452498590E-018 E = -153.767211158533 Variance = 1.33249448568990 PT norm = 0.420187066839725 PT2 = -0.461601627195984 rPT2 = -0.392332509221776 E+PT2 = -154.228812785729 +/- 0.000000000000000E+000 E+rPT2 = -154.159543667754 +/- 0.000000000000000E+000 * State 2 < S^2 > = -1.380069297157989E-018 E = -153.697860045597 Variance = 1.35845909291529 PT norm = 0.441062312435127 PT2 = -0.485427985271223 rPT2 = -0.406373688297321 E+PT2 = -154.183288030868 +/- 0.000000000000000E+000 E+rPT2 = -154.104233733895 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 6.935111293540785E-002 1.88714064160153 ----- Variational + perturbative Energy difference (au | eV) Delta E = 4.552475486016921E-002 1.23879216149838 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.530993385985994E-002 1.50506054846516 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -556.997728052072 Vee = 149.865883254764 Vecp = 0.000000000000000E+000 T = 153.914814031731 State 2 --------- Vnn = 99.4498196070447 Ven = -557.065295107522 Vee = 149.957447796603 Vecp = 0.000000000000000E+000 T = 153.960167658277 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4217 -154.17260850 -0.4374 -154.19238361 -0.4507 -154.19386260 -0.4671 -154.18347042 -0.3279 -153.44043312 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.4372 -154.12890827 0.04370023 1.18914427 -0.4613 -154.16939508 0.02298853 0.62555014 -0.4728 -154.16810324 0.02575936 0.70094815 -0.4771 -154.16677552 0.01669490 0.45429158 0.0000 95.24145963 248.68189276 6766.98162128 =========== =================== =================== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.450218 GB ] [ VIRT MEM : 8.504749 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.103587 s ] [ CPU TIME: 777.262862 s ] <<<<< .. * Energy of state 1 -153.8073015069631 * S^2 of state 1 -0.3143364906036674E-18 * Energy of state 2 -153.7411403694646 * S^2 of state 2 -0.1210123791834528E-17 * Saved determinants 683 -------------------------------------------------------------------------------- * Number of unique beta determinants 273 * Number of unique alpha determinants 273 Using pt2-matching weight in selection # PT2 weight 0.7797214 1.282509 # Total weight 0.7797214 1.317073 .. >>>>> [ RES MEM : 1.450218 GB ] [ VIRT MEM : 8.504749 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.174540 s ] [ CPU TIME: 781.713214 s ] <<<<< .. * Number of generators 683 .. >>>>> [ RES MEM : 1.450218 GB ] [ VIRT MEM : 8.504749 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.174832 s ] [ CPU TIME: 781.734530 s ] <<<<< .. * Number of selectors 683 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8073015069631 * PT2 Energy denominator -153.7411403694646 .. >>>>> [ RES MEM : 1.450218 GB ] [ VIRT MEM : 8.504749 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.179414 s ] [ CPU TIME: 782.053977 s ] <<<<< .. * Number of generators 683 .. >>>>> [ RES MEM : 1.450218 GB ] [ VIRT MEM : 8.504749 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.179717 s ] [ CPU TIME: 782.075205 s ] <<<<< .. * Number of selectors 683 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 683 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1441027749329805E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 288 -154.2117118699 0.370E-02 1.2268341240 0.1463694903 1.0161 673 -154.2151612856 0.00 1.2371748483 0.1476701857 1.8358 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.409878 GB ] [ VIRT MEM : 8.458683 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.037318 s ] [ CPU TIME: 909.139375 s ] <<<<< .. * Number of generators 683 .. >>>>> [ RES MEM : 1.409878 GB ] [ VIRT MEM : 8.458683 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.037618 s ] [ CPU TIME: 909.161314 s ] <<<<< .. * Number of selectors 683 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 683 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1441027749329805E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 290 -154.1623244428 0.453E-02 1.2519951607 0.1566225499 1.0208 673 -154.1650841640 0.00 1.2567213272 0.1578852769 1.8440 ========== ================= =========== =============== =============== ================= n_d = 965 Using pt2-matching weight in selection # PT2 weight 0.7797214 1.282509 # Total weight 0.7797214 1.317073 .. >>>>> [ RES MEM : 1.409885 GB ] [ VIRT MEM : 8.458683 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.900516 s ] [ CPU TIME: 1036.282601 s ] <<<<< .. * Number of generators 683 .. >>>>> [ RES MEM : 1.409885 GB ] [ VIRT MEM : 8.458683 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.900822 s ] [ CPU TIME: 1036.305036 s ] <<<<< .. * Number of selectors 683 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 0.8171141 1.223819 # Total weight 0.8171141 1.256801 * Correlation ratio 0.3691012045032904 Summary at N_det = 683 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.80730151 -153.74114037 # Excit. (au) 0.00000000 0.06616114 # Excit. (eV) 0.00000000 1.80033695 # PT2 -0.40785978 0.00000000 -0.42394379 0.00000000 # rPT2 -0.35538065 0.00000000 -0.36613627 0.00000000 # # E+PT2 -154.21516129 0.00000000 -154.16508416 0.00000000 # E+rPT2 -154.16268216 0.00000000 -154.10727664 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.05007712 0.00000000 # Excit. (eV) 0.00000000 0.00000000 1.36266842 0.00000000 # ============ ============================= ============================= N_det = 683 N_states = 2 N_sop = 181 * State 1 < S^2 > = -3.143364906036674E-019 E = -153.807301506963 Variance = 1.23717484825666 PT norm = 0.384278786402504 PT2 = -0.407859778657044 rPT2 = -0.355380651816573 E+PT2 = -154.215161285620 +/- 0.000000000000000E+000 E+rPT2 = -154.162682158780 +/- 0.000000000000000E+000 * State 2 < S^2 > = -1.210123791834528E-018 E = -153.741140369465 Variance = 1.25672132715810 PT norm = 0.397347803431738 PT2 = -0.423943794499808 rPT2 = -0.366136268385543 E+PT2 = -154.165084163964 +/- 0.000000000000000E+000 E+rPT2 = -154.107276637850 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 6.616113749853980E-002 1.80033695471288 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.007712165577644E-002 1.36266842003037 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.540552092958251E-002 1.50766160613316 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.191067968982 Vee = 149.929917888089 Vecp = 0.000000000000000E+000 T = 154.004028966885 State 2 --------- Vnn = 99.4498196070447 Ven = -556.820130567324 Vee = 149.727277444061 Vecp = 0.000000000000000E+000 T = 153.901893146754 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3923 -154.19286627 -0.4217 -154.18482783 -0.4374 -154.19090839 -0.4507 -154.19186022 -0.4671 -154.18688845 -0.3279 -153.65453268 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.4064 -154.13496523 0.05790104 1.57556818 -0.4372 -154.13264050 0.05218733 1.42009022 -0.4613 -154.15033139 0.04057700 1.10415674 -0.4728 -154.15272312 0.03913710 1.06497507 -0.4771 -154.15342988 0.03345857 0.91045431 0.0000 87.58999226 241.24452495 6564.60045587 =========== =================== =================== =================== * Number of unique alpha determinants 523 * Number of unique beta determinants 523 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 1.410950 GB ] [ VIRT MEM : 8.458683 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.956307 s ] [ CPU TIME: 1040.177315 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 1.410950 GB ] [ VIRT MEM : 8.458683 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.957178 s ] [ CPU TIME: 1040.238640 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.410950 GB ] [ VIRT MEM : 8.458683 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.957746 s ] [ CPU TIME: 1040.278194 s ] <<<<< .. .. >>>>> [ RES MEM : 1.410950 GB ] [ VIRT MEM : 8.458683 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.958020 s ] [ CPU TIME: 1040.297446 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 1620 * Number of threads for diagonalization 72 * Memory(Gb) 0.3818050026893616E-02 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.8073696309 0.000050 0.267E-01 -153.7411569759 0.000012 0.287E-01 2 -153.8638555670 0.000008 0.261E-02 -153.7976681555 0.000013 0.556E-02 3 -153.8651616862 0.000005 0.163E-03 -153.7992059572 0.000003 0.338E-03 4 -153.8653263272 0.000001 0.309E-05 -153.7994935328 0.000000 0.119E-04 5 -153.8653314432 0.000000 0.101E-06 -153.7995091771 0.000000 0.801E-06 6 -153.8653315931 0.000000 0.377E-08 -153.7995100607 0.000000 0.346E-07 7 -153.8653315983 0.000000 0.191E-09 -153.7995101040 0.000000 0.114E-08 8 -153.8653315986 0.000000 0.456E-11 -153.7995101056 0.000000 0.209E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 1.410213 GB ] [ VIRT MEM : 8.459110 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.092827 s ] [ CPU TIME: 1049.840668 s ] <<<<< .. .. >>>>> [ RES MEM : 1.410213 GB ] [ VIRT MEM : 8.459110 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.093126 s ] [ CPU TIME: 1049.862663 s ] <<<<< .. * Energy of state 1 -153.8653315985595 * S^2 of state 1 0.1371740667321804E-10 * Energy of state 2 -153.7995101055541 * S^2 of state 2 0.4514214970649598E-10 * Saved determinants 1620 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.8171141 1.223819 # Total weight 0.8171141 1.247955 .. >>>>> [ RES MEM : 1.410217 GB ] [ VIRT MEM : 8.459110 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.179752 s ] [ CPU TIME: 1054.784364 s ] <<<<< .. * Number of generators 1620 .. >>>>> [ RES MEM : 1.410217 GB ] [ VIRT MEM : 8.459110 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.180032 s ] [ CPU TIME: 1054.805017 s ] <<<<< .. * Number of selectors 1620 * Number of comb teeth 73 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8653315985595 * PT2 Energy denominator -153.7995101055541 .. >>>>> [ RES MEM : 1.410217 GB ] [ VIRT MEM : 8.459110 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.188499 s ] [ CPU TIME: 1055.410679 s ] <<<<< .. * Number of generators 1620 .. >>>>> [ RES MEM : 1.410217 GB ] [ VIRT MEM : 8.459110 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.188779 s ] [ CPU TIME: 1055.431192 s ] <<<<< .. * Number of selectors 1620 * Number of comb teeth 56 * pt2_n_tasks_max 1 * Number of tasks 1620 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2470874562859535E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 5 -154.2004727225 0.289E-03 1.0916132840 0.1123306790 1.0337 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.260201 GB ] [ VIRT MEM : 8.306293 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.508953 s ] [ CPU TIME: 1145.295766 s ] <<<<< .. * Number of generators 1618 .. >>>>> [ RES MEM : 1.260201 GB ] [ VIRT MEM : 8.306293 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.509241 s ] [ CPU TIME: 1145.317195 s ] <<<<< .. * Number of selectors 1618 * Number of comb teeth 58 * pt2_n_tasks_max 1 * Number of tasks 1618 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2470870636403561E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 4 -154.1475585955 0.494E-03 1.1094317143 0.1197721738 1.0086 ========== ================= =========== =============== =============== ================= n_d = 2291 Using pt2-matching weight in selection # PT2 weight 0.8171141 1.223819 # Total weight 0.8171141 1.247955 .. >>>>> [ RES MEM : 1.170692 GB ] [ VIRT MEM : 8.215748 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.747321 s ] [ CPU TIME: 1230.931521 s ] <<<<< .. * Number of generators 1620 .. >>>>> [ RES MEM : 1.170692 GB ] [ VIRT MEM : 8.215748 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.747616 s ] [ CPU TIME: 1230.953332 s ] <<<<< .. * Number of selectors 1620 * Number of comb teeth 73 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 0.8251981 1.211830 # Total weight 0.8251981 1.235729 * Correlation ratio 0.4688402270281375 Summary at N_det = 1620 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.86533160 -153.79951011 # Excit. (au) 0.00000000 0.06582149 # Excit. (eV) 0.00000000 1.79109475 # PT2 -0.33513594 0.00023743 -0.34803024 0.00034714 # rPT2 -0.30129185 0.00021345 -0.31080761 0.00031001 # # E+PT2 -154.20046754 0.00023743 -154.14754034 0.00034714 # E+rPT2 -154.16662345 0.00021345 -154.11031771 0.00031001 # Excit. (au) 0.00000000 0.00033578 0.05292719 0.00042057 # Excit. (eV) 0.00000000 0.00913699 1.44022284 0.01144425 # ============ ============================= ============================= N_det = 1620 N_states = 2 N_sop = 402 * State 1 < S^2 > = 1.371740667321804E-011 E = -153.865331598559 Variance = 1.09153825709129 PT norm = 0.335156563798083 PT2 = -0.335135936534938 rPT2 = -0.301291846806513 E+PT2 = -154.200467535094 +/- 2.374310544359515E-004 E+rPT2 = -154.166623445366 +/- 2.134538051032551E-004 * State 2 < S^2 > = 4.514214970649598E-011 E = -153.799510105554 Variance = 1.10946165377679 PT norm = 0.346065014272313 PT2 = -0.348030236566242 rPT2 = -0.310807608408386 E+PT2 = -154.147540342120 +/- 3.471372456859462E-004 E+rPT2 = -154.110317713963 +/- 3.100101249409331E-004 ----- Variational Energy difference (au | eV) Delta E = 6.582149300535889E-002 1.79109475369190 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.292719297405479E-002 1.44022284112805 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.630573140348361E-002 1.53215759039914 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.194370319891 Vee = 149.832557934911 Vecp = 0.000000000000000E+000 T = 154.046661179376 State 2 --------- Vnn = 99.4498196070447 Ven = -556.842086072043 Vee = 149.658463107711 Vecp = 0.000000000000000E+000 T = 153.934293251733 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3554 -154.18857767 -0.3923 -154.19001552 -0.4217 -154.18738208 -0.4374 -154.18979106 -0.4507 -154.19038897 -0.4671 -154.18802681 -0.3279 -153.91045768 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.3661 -154.12740090 0.06117677 1.66470532 -0.4064 -154.13007507 0.05994045 1.63106326 -0.4372 -154.13031360 0.05706848 1.55291298 -0.4613 -154.13929068 0.05050038 1.37418582 -0.4728 -154.14185460 0.04853438 1.32068820 -0.4771 -154.14303906 0.04498775 1.22417949 0.0000 70.47825788 224.38871556 6105.93034100 =========== =================== =================== =================== * Number of unique alpha determinants 1008 * Number of unique beta determinants 1008 .. >>>>> [ RES MEM : 1.170940 GB ] [ VIRT MEM : 8.215748 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.811203 s ] [ CPU TIME: 1235.423879 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 3912 * Number of threads for diagonalization 72 * Memory(Gb) 0.8290473371744156E-02 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.8653708040 0.000026 0.296E-01 -153.7995961286 0.000062 0.303E-01 2 -153.9310083424 0.000011 0.213E-02 -153.8624004589 0.000010 0.348E-02 3 -153.9323444722 0.000004 0.197E-03 -153.8637217444 0.000003 0.273E-03 4 -153.9325325758 0.000001 0.721E-05 -153.8639542640 0.000001 0.121E-04 5 -153.9325426533 0.000000 0.325E-06 -153.8639686461 0.000000 0.695E-06 6 -153.9325431396 0.000000 0.106E-07 -153.8639695435 0.000000 0.264E-07 7 -153.9325431585 0.000000 0.512E-09 -153.8639695852 0.000000 0.141E-08 8 -153.9325431594 0.000000 0.210E-10 -153.8639695871 0.000000 0.583E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 1.176662 GB ] [ VIRT MEM : 8.219658 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.859803 s ] [ CPU TIME: 1238.864809 s ] <<<<< .. .. >>>>> [ RES MEM : 1.176662 GB ] [ VIRT MEM : 8.219658 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.860109 s ] [ CPU TIME: 1238.887145 s ] <<<<< .. * Energy of state 1 -153.9325431593651 * S^2 of state 1 0.3475665440101131E-10 * Energy of state 2 -153.8639695871344 * S^2 of state 2 0.1033399137074793E-09 * Saved determinants 3912 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.8251981 1.211830 # Total weight 0.8251981 1.228495 .. >>>>> [ RES MEM : 1.176746 GB ] [ VIRT MEM : 8.219658 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.019501 s ] [ CPU TIME: 1246.920876 s ] <<<<< .. * Number of generators 3912 .. >>>>> [ RES MEM : 1.176746 GB ] [ VIRT MEM : 8.219658 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.019808 s ] [ CPU TIME: 1246.943041 s ] <<<<< .. * Number of selectors 3912 * Number of comb teeth 91 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.9325431593651 * PT2 Energy denominator -153.8639695871344 .. >>>>> [ RES MEM : 1.177975 GB ] [ VIRT MEM : 8.219658 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.027717 s ] [ CPU TIME: 1247.501994 s ] <<<<< .. * Number of generators 3910 .. >>>>> [ RES MEM : 1.177975 GB ] [ VIRT MEM : 8.219658 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.027998 s ] [ CPU TIME: 1247.522389 s ] <<<<< .. * Number of selectors 3910 * Number of comb teeth 80 * pt2_n_tasks_max 1 * Number of tasks 3910 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4989610500633716E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1914379570 0.332E-03 0.9294457970 0.0776748031 2.2535 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.234726 GB ] [ VIRT MEM : 8.278378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.529834 s ] [ CPU TIME: 1420.294201 s ] <<<<< .. * Number of generators 3910 .. >>>>> [ RES MEM : 1.234726 GB ] [ VIRT MEM : 8.278378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.530100 s ] [ CPU TIME: 1420.315014 s ] <<<<< .. * Number of selectors 3910 * Number of comb teeth 82 * pt2_n_tasks_max 1 * Number of tasks 3910 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4989616461098194E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1351006696 0.765E-03 0.9507275905 0.0837180738 2.1075 19 -154.1357967896 0.965E-04 0.9539466761 0.0838756119 3.2110 ========== ================= =========== =============== =============== ================= n_d = 5532 Using pt2-matching weight in selection # PT2 weight 0.8251981 1.211830 # Total weight 0.8251981 1.228495 .. >>>>> [ RES MEM : 1.236797 GB ] [ VIRT MEM : 8.278378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.015953 s ] [ CPU TIME: 1661.193834 s ] <<<<< .. * Number of generators 3912 .. >>>>> [ RES MEM : 1.236797 GB ] [ VIRT MEM : 8.278378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.016244 s ] [ CPU TIME: 1661.215383 s ] <<<<< .. * Number of selectors 3912 * Number of comb teeth 91 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 0.8085476 1.236786 # Total weight 0.8085476 1.253794 * Correlation ratio 0.5815958902180026 Summary at N_det = 3912 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.93254316 -153.86396959 # Excit. (au) 0.00000000 0.06857357 # Excit. (eV) 0.00000000 1.86598267 # PT2 -0.25824577 0.00020361 -0.27183057 0.00009307 # rPT2 -0.23967304 0.00018897 -0.25079483 0.00008586 # # E+PT2 -154.19078893 0.00020361 -154.13580015 0.00009307 # E+rPT2 -154.17221620 0.00018897 -154.11476442 0.00008586 # Excit. (au) 0.00000000 0.00028795 0.05498878 0.00022387 # Excit. (eV) 0.00000000 0.00783563 1.49632142 0.00609195 # ============ ============================= ============================= N_det = 3912 N_states = 2 N_sop = 891 * State 1 < S^2 > = 3.475665440101131E-011 E = -153.932543159365 Variance = 0.927297244427192 PT norm = 0.278373757708444 PT2 = -0.258245770658600 rPT2 = -0.239673039694537 E+PT2 = -154.190788930024 +/- 2.036143406753546E-004 E+rPT2 = -154.172216199060 +/- 1.889706376627395E-004 * State 2 < S^2 > = 1.033399137074793E-010 E = -153.863969587134 Variance = 0.953959642649615 PT norm = 0.289614023300896 PT2 = -0.271830566005740 rPT2 = -0.250794828151997 E+PT2 = -154.135800153140 +/- 9.306540792324720E-005 E+rPT2 = -154.114764415286 +/- 8.586349699361416E-005 ----- Variational Energy difference (au | eV) Delta E = 6.857357223066174E-002 1.86598267307992 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.498877688352216E-002 1.49632141859791 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.745178377318894E-002 1.56334327600291 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.204467014300 Vee = 149.741825314805 Vecp = 0.000000000000000E+000 T = 154.080278933085 State 2 --------- Vnn = 99.4498196070447 Ven = -556.885259923422 Vee = 149.596161240480 Vecp = 0.000000000000000E+000 T = 153.975309488763 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3013 -154.19396982 -0.3554 -154.19185054 -0.3923 -154.19171076 -0.4217 -154.19011424 -0.4374 -154.19105347 -0.4507 -154.19126372 -0.4671 -154.18989319 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.3108 -154.13334729 0.06062254 1.64962388 -0.3661 -154.13090197 0.06094857 1.65849564 -0.4064 -154.13125846 0.06045230 1.64499149 -0.4372 -154.13116189 0.05895235 1.60417585 -0.4613 -154.13591840 0.05513507 1.50030222 -0.4728 -154.13768500 0.05357871 1.45795159 -0.4771 -154.13862641 0.05126678 1.39504067 =========== =================== =================== =================== * Number of unique alpha determinants 2131 * Number of unique beta determinants 2131 .. >>>>> [ RES MEM : 1.238811 GB ] [ VIRT MEM : 8.278378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.086880 s ] [ CPU TIME: 1666.205270 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 9450 * Number of threads for diagonalization 72 * Memory(Gb) 0.1895250380039215E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.9325452644 0.000001 0.242E-01 -153.8640000021 0.000018 0.258E-01 2 -153.9984752086 0.000003 0.160E-02 -153.9303468971 0.000004 0.224E-02 3 -153.9996131241 0.000001 0.136E-03 -153.9314786047 0.000001 0.188E-03 4 -153.9997580809 0.000000 0.657E-05 -153.9316501035 0.000000 0.806E-05 5 -153.9997673313 0.000000 0.442E-06 -153.9316600838 0.000000 0.919E-06 6 -153.9997680527 0.000000 0.161E-07 -153.9316612423 0.000000 0.503E-07 7 -153.9997680883 0.000000 0.550E-09 -153.9316613299 0.000000 0.205E-08 8 -153.9997680896 0.000000 0.210E-10 -153.9316613337 0.000000 0.114E-09 9 -153.9997680896 -0.000000 0.923E-12 -153.9316613339 0.000000 0.623E-11 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 1.249905 GB ] [ VIRT MEM : 8.286839 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.222438 s ] [ CPU TIME: 1675.871477 s ] <<<<< .. .. >>>>> [ RES MEM : 1.247101 GB ] [ VIRT MEM : 8.282608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.223197 s ] [ CPU TIME: 1675.926609 s ] <<<<< .. * Energy of state 1 -153.9997680896417 * S^2 of state 1 -0.4527077679972587E-11 * Energy of state 2 -153.9316613339313 * S^2 of state 2 0.7805713351887900E-11 * Saved determinants 9450 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.8085476 1.236786 # Total weight 0.8085476 1.254838 .. >>>>> [ RES MEM : 1.247803 GB ] [ VIRT MEM : 8.282608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.554381 s ] [ CPU TIME: 1691.303667 s ] <<<<< .. * Number of generators 9442 .. >>>>> [ RES MEM : 1.247803 GB ] [ VIRT MEM : 8.282608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.554702 s ] [ CPU TIME: 1691.325894 s ] <<<<< .. * Number of selectors 9442 * Number of comb teeth 100 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.9997680896417 * PT2 Energy denominator -153.9316613339313 .. >>>>> [ RES MEM : 1.251369 GB ] [ VIRT MEM : 8.282608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.565372 s ] [ CPU TIME: 1692.049184 s ] <<<<< .. * Number of generators 9435 .. >>>>> [ RES MEM : 1.251369 GB ] [ VIRT MEM : 8.282608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.565691 s ] [ CPU TIME: 1692.071207 s ] <<<<< .. * Number of selectors 9435 * Number of comb teeth 97 * pt2_n_tasks_max 1 * Number of tasks 9435 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1107530908659101 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1881404005 0.462E-03 0.7484730094 0.0509994190 4.3784 22 -154.1876254760 0.173E-03 0.7452535033 0.0509177138 5.5435 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.282860 GB ] [ VIRT MEM : 8.293583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31.457667 s ] [ CPU TIME: 2099.355205 s ] <<<<< .. * Number of generators 9439 .. >>>>> [ RES MEM : 1.282860 GB ] [ VIRT MEM : 8.293583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31.457972 s ] [ CPU TIME: 2099.377835 s ] <<<<< .. * Number of selectors 9439 * Number of comb teeth 98 * pt2_n_tasks_max 1 * Number of tasks 9439 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1107533184066415 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1294974421 0.112E-02 0.7664568620 0.0551298672 4.5040 22 -154.1299517735 0.145E-03 0.7686736687 0.0552103505 5.5187 ========== ================= =========== =============== =============== ================= n_d = 13364 Using pt2-matching weight in selection # PT2 weight 0.8085476 1.236786 # Total weight 0.8085476 1.254838 .. >>>>> [ RES MEM : 1.290535 GB ] [ VIRT MEM : 8.301403 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.391795 s ] [ CPU TIME: 2511.294686 s ] <<<<< .. * Number of generators 9442 .. >>>>> [ RES MEM : 1.290535 GB ] [ VIRT MEM : 8.301403 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.392094 s ] [ CPU TIME: 2511.316970 s ] <<<<< .. * Number of selectors 9442 * Number of comb teeth 100 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 0.7764459 1.287920 # Total weight 0.7764459 1.306719 * Correlation ratio 0.6913276422058122 Summary at N_det = 9450 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.99976809 -153.93166133 # Excit. (au) 0.00000000 0.06810676 # Excit. (eV) 0.00000000 1.85327994 # PT2 -0.18786816 0.00016876 -0.19832295 0.00012932 # rPT2 -0.17876589 0.00016058 -0.18794656 0.00012256 # # E+PT2 -154.18763625 0.00016876 -154.12998428 0.00012932 # E+rPT2 -154.17853398 0.00016058 -154.11960790 0.00012256 # Excit. (au) 0.00000000 0.00023866 0.05765197 0.00021261 # Excit. (eV) 0.00000000 0.00649423 1.56879049 0.00578546 # ============ ============================= ============================= N_det = 9450 N_states = 2 N_sop = 2003 * State 1 < S^2 > = -4.527077679972587E-012 E = -153.999768089642 Variance = 0.745344840430476 PT norm = 0.225648544945478 PT2 = -0.187868157397325 rPT2 = -0.178765887196529 E+PT2 = -154.187636247039 +/- 1.687570970372270E-004 E+rPT2 = -154.178533976838 +/- 1.605807636084270E-004 * State 2 < S^2 > = 7.805713351887900E-012 E = -153.931661333931 Variance = 0.769031971510553 PT norm = 0.234966437345524 PT2 = -0.198322947809756 rPT2 = -0.187946563388149 E+PT2 = -154.129984281741 +/- 1.293244179925688E-004 E+rPT2 = -154.119607897319 +/- 1.225580811111772E-004 ----- Variational Energy difference (au | eV) Delta E = 6.810675571045977E-002 1.85327994358999 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.765196529802877E-002 1.56879049487559 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.892607951884088E-002 1.60346092230443 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.227704263259 Vee = 149.658340049020 Vecp = 0.000000000000000E+000 T = 154.119776517553 State 2 --------- Vnn = 99.4498196070447 Ven = -556.932280644265 Vee = 149.525808146345 Vecp = 0.000000000000000E+000 T = 154.024991556944 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2397 -154.19707701 -0.3013 -154.19577611 -0.3554 -154.19421336 -0.3923 -154.19370580 -0.4217 -154.19254251 -0.4374 -154.19286953 -0.4507 -154.19286972 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.2508 -154.13409224 0.06298477 1.71390347 -0.3108 -154.13379200 0.06198411 1.68667423 -0.3661 -154.13247077 0.06174258 1.68010195 -0.4064 -154.13235473 0.06135106 1.66944813 -0.4372 -154.13214543 0.06039708 1.64348885 -0.4613 -154.13482674 0.05804279 1.57942547 -0.4728 -154.13597433 0.05689539 1.54820306 =========== =================== =================== =================== * Number of unique alpha determinants 4414 * Number of unique beta determinants 4414 .. >>>>> [ RES MEM : 1.294720 GB ] [ VIRT MEM : 8.301403 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.487417 s ] [ CPU TIME: 2518.003112 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 22816 * Number of threads for diagonalization 72 * Memory(Gb) 0.4342287406325340E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.9997863524 0.000010 0.180E-01 -153.9316708140 0.000005 0.195E-01 2 -154.0571631047 0.000003 0.923E-03 -153.9901924426 0.000002 0.101E-02 3 -154.0582577768 0.000000 0.135E-03 -153.9912669074 0.000000 0.212E-03 4 -154.0583811536 0.000000 0.662E-05 -153.9914029786 0.000000 0.744E-05 5 -154.0583909216 0.000000 0.369E-06 -153.9914140882 0.000000 0.771E-06 6 -154.0583916389 0.000000 0.155E-07 -153.9914150837 0.000000 0.453E-07 7 -154.0583916769 0.000000 0.754E-09 -153.9914151675 0.000000 0.234E-08 8 -154.0583916788 0.000000 0.396E-10 -153.9914151726 0.000000 0.152E-09 9 -154.0583916789 0.000000 0.211E-11 -153.9914151729 0.000000 0.952E-11 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 1.323200 GB ] [ VIRT MEM : 8.333252 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.875876 s ] [ CPU TIME: 2545.860212 s ] <<<<< .. .. >>>>> [ RES MEM : 1.313171 GB ] [ VIRT MEM : 8.317886 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.877736 s ] [ CPU TIME: 2545.994575 s ] <<<<< .. * Energy of state 1 -154.0583916788848 * S^2 of state 1 0.1368504886300597E-11 * Energy of state 2 -153.9914151729121 * S^2 of state 2 0.5210721774301781E-11 * Saved determinants 22816 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.7764459 1.287920 # Total weight 0.7764459 1.308543 .. >>>>> [ RES MEM : 1.308159 GB ] [ VIRT MEM : 8.309879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.506312 s ] [ CPU TIME: 2576.700253 s ] <<<<< .. * Number of generators 22800 .. >>>>> [ RES MEM : 1.308159 GB ] [ VIRT MEM : 8.309879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.506674 s ] [ CPU TIME: 2576.726489 s ] <<<<< .. * Number of selectors 22800 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -154.0583916788848 * PT2 Energy denominator -153.9914151729121 .. >>>>> [ RES MEM : 1.312820 GB ] [ VIRT MEM : 8.313736 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.523198 s ] [ CPU TIME: 2577.895880 s ] <<<<< .. * Number of generators 22759 .. >>>>> [ RES MEM : 1.312820 GB ] [ VIRT MEM : 8.313736 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.523542 s ] [ CPU TIME: 2577.920205 s ] <<<<< .. * Number of selectors 22759 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 23457 * Number of fragmented tasks 349 * Number of threads for PT2 72 * Memory (Gb) 0.2577069026604295 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1882931345 0.116E-02 0.5682657100 0.0319941090 3.3722 7 -154.1884214702 0.527E-03 0.5662092070 0.0321487127 4.5141 9 -154.1880782241 0.508E-03 0.5644323527 0.0320788773 5.5595 17 -154.1882489413 0.215E-03 0.5656115998 0.0320980045 6.5857 18 -154.1881716134 0.217E-03 0.5652406116 0.0320818719 7.8757 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 1.657234 GB ] [ VIRT MEM : 8.611061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.628163 s ] [ CPU TIME: 3147.027807 s ] <<<<< .. * Number of generators 22775 .. >>>>> [ RES MEM : 1.657234 GB ] [ VIRT MEM : 8.611061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.628507 s ] [ CPU TIME: 3147.052676 s ] <<<<< .. * Number of selectors 22775 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 23457 * Number of fragmented tasks 341 * Number of threads for PT2 72 * Memory (Gb) 0.2577076936140656 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1298250680 0.536E-03 0.5892038288 0.0350280842 3.3911 7 -154.1295646014 0.369E-03 0.5893662725 0.0349097262 4.4949 12 -154.1298903628 0.265E-03 0.5911931795 0.0349734954 5.8839 ========== ================= =========== =============== =============== ================= n_d = 32266 Using pt2-matching weight in selection # PT2 weight 0.7764459 1.287920 # Total weight 0.7764459 1.308543 .. >>>>> [ RES MEM : 1.680958 GB ] [ VIRT MEM : 8.634270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.031150 s ] [ CPU TIME: 3669.289818 s ] <<<<< .. * Number of generators 22800 .. >>>>> [ RES MEM : 1.680958 GB ] [ VIRT MEM : 8.634270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.031484 s ] [ CPU TIME: 3669.314158 s ] <<<<< .. * Number of selectors 22800 * Number of comb teeth 100 * pt2_n_tasks_max 3 Using pt2-matching weight in selection # PT2 weight 0.7295666 1.370677 # Total weight 0.7295666 1.392626 * Correlation ratio 0.7848028928664528 Summary at N_det = 22816 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.05839168 -153.99141517 # Excit. (au) 0.00000000 0.06697651 # Excit. (eV) 0.00000000 1.82252427 # PT2 -0.12990141 0.00023921 -0.13863617 0.00025906 # rPT2 -0.12586082 0.00023177 -0.13394472 0.00025029 # # E+PT2 -154.18829309 0.00023921 -154.13005134 0.00025906 # E+rPT2 -154.18425250 0.00023177 -154.12535989 0.00025029 # Excit. (au) 0.00000000 0.00033830 0.05824175 0.00035261 # Excit. (eV) 0.00000000 0.00920553 1.58483947 0.00959498 # ============ ============================= ============================= N_det = 22816 N_states = 2 N_sop = 4634 * State 1 < S^2 > = 1.368504886300597E-012 E = -154.058391678885 Variance = 0.565880835237541 PT norm = 0.179174882748960 PT2 = -0.129901413778234 rPT2 = -0.125860823389228 E+PT2 = -154.188293092663 +/- 2.392120476194707E-004 E+rPT2 = -154.184252502274 +/- 2.317713441472529E-004 * State 2 < S^2 > = 5.210721774301781E-012 E = -153.991415172912 Variance = 0.591486091495356 PT norm = 0.187150327602780 PT2 = -0.138636165761226 rPT2 = -0.133944719140554 E+PT2 = -154.130051338673 +/- 2.590571512271040E-004 E+rPT2 = -154.125359892053 +/- 2.502906595255186E-004 ----- Variational Energy difference (au | eV) Delta E = 6.697650597274674E-002 1.82252426967335 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.824175398975481E-002 1.58483946890070 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.889261022142023E-002 1.60255017597702 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.213042638900 Vee = 149.562407603725 Vecp = 0.000000000000000E+000 T = 154.142423749245 State 2 --------- Vnn = 99.4498196070447 Ven = -556.961497119652 Vee = 149.453560007673 Vecp = 0.000000000000000E+000 T = 154.066702332022 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1788 -154.19785684 -0.2397 -154.19751263 -0.3013 -154.19669674 -0.3554 -154.19559997 -0.3923 -154.19509364 -0.4217 -154.19422361 -0.4374 -154.19430982 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1879 -154.13962698 0.05822985 1.58451567 -0.2508 -154.13714993 0.06036270 1.64255336 -0.3108 -154.13606594 0.06063080 1.64984864 -0.3661 -154.13480412 0.06079586 1.65434021 -0.4064 -154.13437693 0.06071671 1.65218639 -0.4372 -154.13402075 0.06020286 1.63820401 -0.4613 -154.13557330 0.05873652 1.59830274 =========== =================== =================== =================== * Number of unique alpha determinants 9865 * Number of unique beta determinants 9865 .. >>>>> [ RES MEM : 1.685841 GB ] [ VIRT MEM : 8.636818 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.262715 s ] [ CPU TIME: 3685.586757 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 55083 * Number of threads for diagonalization 72 * Memory(Gb) 0.1023185774683952 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.0583927598 0.000001 0.104E-01 -153.9913410457 0.000029 0.114E-01 2 -154.0937876356 0.000002 0.449E-03 -154.0286909317 0.000002 0.712E-03 3 -154.0946854384 0.000002 0.501E-04 -154.0298782791 0.000000 0.128E-03 4 -154.0947651839 0.000000 0.573E-05 -154.0300680097 0.000000 0.294E-04 5 -154.0947733214 0.000000 0.906E-06 -154.0301165425 0.000000 0.353E-05 6 -154.0947743091 0.000000 0.509E-07 -154.0301227280 0.000000 0.246E-06 7 -154.0947744101 0.000000 0.331E-08 -154.0301232762 0.000000 0.207E-07 8 -154.0947744178 0.000000 0.290E-09 -154.0301233221 0.000000 0.165E-08 9 -154.0947744185 0.000000 0.261E-10 -154.0301233262 0.000000 0.156E-09 10 -154.0947744186 0.000000 0.194E-11 -154.0301233266 0.000000 0.154E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 1.752392 GB ] [ VIRT MEM : 8.703434 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55.989368 s ] [ CPU TIME: 3807.940929 s ] <<<<< .. .. >>>>> [ RES MEM : 1.725353 GB ] [ VIRT MEM : 8.665829 GB ] <<<<< .. .. >>>>> [ WALL TIME: 55.993244 s ] [ CPU TIME: 3808.219843 s ] <<<<< .. * Energy of state 1 -154.0947744185789 * S^2 of state 1 0.4199376716643885E-11 * Energy of state 2 -154.0301233265666 * S^2 of state 2 0.1968310116469085E-11 * Saved determinants 55083 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.7295666 1.370677 # Total weight 0.7295666 1.407498 .. >>>>> [ RES MEM : 1.704388 GB ] [ VIRT MEM : 8.640190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57.092836 s ] [ CPU TIME: 3853.920281 s ] <<<<< .. * Number of generators 54976 .. >>>>> [ RES MEM : 1.704388 GB ] [ VIRT MEM : 8.640190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57.093249 s ] [ CPU TIME: 3853.950881 s ] <<<<< .. * Number of selectors 54976 * Number of comb teeth 100 * pt2_n_tasks_max 6 * PT2 Energy denominator -154.0947744185789 * PT2 Energy denominator -154.0301233265666 .. >>>>> [ RES MEM : 1.718723 GB ] [ VIRT MEM : 8.653244 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57.125861 s ] [ CPU TIME: 3856.291624 s ] <<<<< .. * Number of generators 54833 .. >>>>> [ RES MEM : 1.718723 GB ] [ VIRT MEM : 8.653244 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57.126259 s ] [ CPU TIME: 3856.321117 s ] <<<<< .. * Number of selectors 54833 * Number of comb teeth 100 * pt2_n_tasks_max 6 * Number of tasks 61890 * Number of fragmented tasks 5481 * Number of threads for PT2 72 * Memory (Gb) 0.6123948913440108 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1893885828 0.124E-03 0.4442820932 0.0216028705 4.3975 5 -154.1893997806 0.181E-03 0.4446115513 0.0216109495 6.0450 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 2.531467 GB ] [ VIRT MEM : 9.360786 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63.402243 s ] [ CPU TIME: 4295.671552 s ] <<<<< .. * Number of generators 54838 .. >>>>> [ RES MEM : 2.531467 GB ] [ VIRT MEM : 9.360786 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63.402668 s ] [ CPU TIME: 4295.702285 s ] <<<<< .. * Number of selectors 54838 * Number of comb teeth 100 * pt2_n_tasks_max 6 * Number of tasks 62200 * Number of fragmented tasks 5770 * Number of threads for PT2 72 * Memory (Gb) 0.6123951385170221 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1322413450 0.128E-02 0.4707607591 0.0237766926 4.5555 5 -154.1320265814 0.759E-03 0.4709202630 0.0236761129 5.9559 7 -154.1322942091 0.620E-03 0.4722079831 0.0237412680 8.6666 12 -154.1320297349 0.568E-03 0.4714049826 0.0236679574 9.8779 14 -154.1319763865 0.492E-03 0.4711605528 0.0236555923 10.9616 19 -154.1319316633 0.406E-03 0.4702481664 0.0236756338 12.4005 23 -154.1320798825 0.309E-03 0.4706792371 0.0237216983 13.5857 24 -154.1320992411 0.296E-03 0.4707091594 0.0237281392 15.5396 29 -154.1319973465 0.274E-03 0.4705092187 0.0236961064 17.2205 34 -154.1318819164 0.235E-03 0.4696582909 0.0236826909 18.7498 41 -154.1319454752 0.192E-03 0.4702293017 0.0236862994 20.2445 45 -154.1319603637 0.187E-03 0.4702748112 0.0236892076 21.6947 ========== ================= =========== =============== =============== ================= n_d = 77899 Using pt2-matching weight in selection # PT2 weight 0.7295666 1.370677 # Total weight 0.7295666 1.407498 .. >>>>> [ RES MEM : 2.473118 GB ] [ VIRT MEM : 9.286503 GB ] <<<<< .. .. >>>>> [ WALL TIME: 86.022796 s ] [ CPU TIME: 5898.701890 s ] <<<<< .. * Number of generators 54976 .. >>>>> [ RES MEM : 2.473118 GB ] [ VIRT MEM : 9.286503 GB ] <<<<< .. .. >>>>> [ WALL TIME: 86.023209 s ] [ CPU TIME: 5898.731947 s ] <<<<< .. * Number of selectors 54976 * Number of comb teeth 100 * pt2_n_tasks_max 6 Using pt2-matching weight in selection # PT2 weight 0.6942794 1.440342 # Total weight 0.6942794 1.479036 * Correlation ratio 0.8424790399322912 Summary at N_det = 55083 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.09477442 -154.03012333 # Excit. (au) 0.00000000 0.06465109 # Excit. (eV) 0.00000000 1.75924651 # PT2 -0.09462536 0.00018063 -0.10170787 0.00016910 # rPT2 -0.09262368 0.00017681 -0.09935641 0.00016519 # # E+PT2 -154.18939978 0.00018063 -154.13183119 0.00016910 # E+rPT2 -154.18739809 0.00017681 -154.12947974 0.00016519 # Excit. (au) 0.00000000 0.00025545 0.05756859 0.00024744 # Excit. (eV) 0.00000000 0.00695127 1.56652167 0.00673308 # ============ ============================= ============================= N_det = 55083 N_states = 2 N_sop = 10101 * State 1 < S^2 > = 4.199376716643885E-012 E = -154.094774418579 Variance = 0.444611551281231 PT norm = 0.147006630906946 PT2 = -9.462536197399586E-002 rPT2 = -9.262367637844170E-002 E+PT2 = -154.189399780553 +/- 1.806335212981162E-004 E+rPT2 = -154.187398094957 +/- 1.768124366532191E-004 * State 2 < S^2 > = 1.968310116469085E-012 E = -154.030123326567 Variance = 0.469536710011509 PT norm = 0.153840489777247 PT2 = -0.101707866573917 rPT2 = -9.935640875175530E-002 E+PT2 = -154.131831193140 +/- 1.691038235461366E-004 E+rPT2 = -154.129479735318 +/- 1.651941897879057E-004 ----- Variational Energy difference (au | eV) Delta E = 6.465109201226937E-002 1.75924650803956 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.756858741234809E-002 1.56652166615721 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.791835963896119E-002 1.57603945694970 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.224954274835 Vee = 149.510140134015 Vecp = 0.000000000000000E+000 T = 154.170220115197 State 2 --------- Vnn = 99.4498196070447 Ven = -556.987044637966 Vee = 149.400607426806 Vecp = 0.000000000000000E+000 T = 154.106494277549 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1259 -154.19616408 -0.1788 -154.19708382 -0.2397 -154.19715485 -0.3013 -154.19672117 -0.3554 -154.19598324 -0.3923 -154.19559026 -0.4217 -154.19494034 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1339 -154.14131416 0.05484992 1.49254289 -0.1879 -154.14040223 0.05668158 1.54238503 -0.2508 -154.13862014 0.05853470 1.59281098 -0.3108 -154.13756025 0.05916091 1.60985107 -0.3661 -154.13644678 0.05953646 1.62007016 -0.4064 -154.13594807 0.05964220 1.62294751 -0.4372 -154.13555579 0.05938455 1.61593654 =========== =================== =================== =================== * Number of unique beta determinants 22071 * Number of unique alpha determinants 22071 .. >>>>> [ RES MEM : 2.465076 GB ] [ VIRT MEM : 9.269772 GB ] <<<<< .. .. >>>>> [ WALL TIME: 86.852954 s ] [ CPU TIME: 5957.941565 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 132973 * Number of threads for diagonalization 72 * Memory(Gb) 0.2416749745607376 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.0947750024 0.000000 0.453E-02 -154.0301178574 0.000002 0.558E-02 2 -154.1102745034 0.000001 0.365E-03 -154.0489893572 0.000001 0.865E-03 3 -154.1107970252 0.000002 0.756E-04 -154.0498658137 0.000000 0.231E-03 4 -154.1108873580 0.000001 0.754E-05 -154.0501554558 0.000000 0.594E-04 5 -154.1109017445 0.000000 0.521E-06 -154.0502649572 0.000000 0.538E-05 6 -154.1109030352 0.000000 0.707E-07 -154.0502773710 0.000000 0.712E-06 7 -154.1109032123 0.000000 0.128E-07 -154.0502787966 0.000000 0.104E-06 8 -154.1109032442 0.000000 0.220E-08 -154.0502790118 0.000000 0.151E-07 9 -154.1109032500 0.000000 0.324E-09 -154.0502790471 0.000000 0.243E-08 10 -154.1109032508 0.000000 0.440E-10 -154.0502790530 0.000000 0.412E-09 11 -154.1109032509 0.000000 0.523E-11 -154.0502790539 0.000000 0.625E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 2.625729 GB ] [ VIRT MEM : 9.449162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 93.110604 s ] [ CPU TIME: 6404.147561 s ] <<<<< .. .. >>>>> [ RES MEM : 2.554455 GB ] [ VIRT MEM : 9.359798 GB ] <<<<< .. .. >>>>> [ WALL TIME: 93.119963 s ] [ CPU TIME: 6404.822477 s ] <<<<< .. * Energy of state 1 -154.1109032509282 * S^2 of state 1 0.1385614534592444E-10 * Energy of state 2 -154.0502790539064 * S^2 of state 2 0.3987940098683030E-11 * Saved determinants 132973 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.6942794 1.440342 # Total weight 0.6942794 1.500689 .. >>>>> [ RES MEM : 2.320705 GB ] [ VIRT MEM : 9.121307 GB ] <<<<< .. .. >>>>> [ WALL TIME: 95.318338 s ] [ CPU TIME: 6464.562151 s ] <<<<< .. * Number of generators 132499 .. >>>>> [ RES MEM : 2.320705 GB ] [ VIRT MEM : 9.121307 GB ] <<<<< .. .. >>>>> [ WALL TIME: 95.318958 s ] [ CPU TIME: 6464.606454 s ] <<<<< .. * Number of selectors 132499 * Number of comb teeth 100 * pt2_n_tasks_max 14 * PT2 Energy denominator -154.1109032509282 * PT2 Energy denominator -154.0502790539064 .. >>>>> [ RES MEM : 2.355904 GB ] [ VIRT MEM : 9.155746 GB ] <<<<< .. .. >>>>> [ WALL TIME: 95.407868 s ] [ CPU TIME: 6470.902660 s ] <<<<< .. * Number of generators 131669 .. >>>>> [ RES MEM : 2.355904 GB ] [ VIRT MEM : 9.155746 GB ] <<<<< .. .. >>>>> [ WALL TIME: 95.408447 s ] [ CPU TIME: 6470.944414 s ] <<<<< .. * Number of selectors 131669 * Number of comb teeth 100 * pt2_n_tasks_max 14 * Number of tasks 148743 * Number of fragmented tasks 6315 * Number of threads for PT2 72 * Memory (Gb) 1.468583627156913 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1925491598 0.144E-02 0.4042613984 0.0175850532 9.4465 4 -154.1920485106 0.105E-02 0.4004177818 0.0175223996 10.7415 5 -154.1921261998 0.807E-03 0.4007407133 0.0175431228 14.0064 9 -154.1914998610 0.691E-03 0.3966764934 0.0174361890 15.9324 12 -154.1912017969 0.606E-03 0.3946981978 0.0173917286 17.4014 14 -154.1911805712 0.546E-03 0.3945331294 0.0173874776 18.7454 15 -154.1911828698 0.480E-03 0.3941590900 0.0174037552 20.2084 18 -154.1911751849 0.444E-03 0.3944515299 0.0173935725 23.1454 24 -154.1912728394 0.349E-03 0.3954849798 0.0173967853 24.3424 25 -154.1913161649 0.337E-03 0.3957628996 0.0174036803 25.5974 27 -154.1912173845 0.320E-03 0.3952246705 0.0173860466 28.6547 32 -154.1912905232 0.287E-03 0.3958141605 0.0173950520 29.9144 34 -154.1912321988 0.263E-03 0.3956235147 0.0173815619 31.9154 41 -154.1914067178 0.255E-03 0.3964875324 0.0174160350 33.4043 42 -154.1914129116 0.249E-03 0.3965252273 0.0174173425 34.4361 47 -154.1913091144 0.223E-03 0.3958666545 0.0174014373 36.8094 50 -154.1913099250 0.210E-03 0.3958551349 0.0174022461 37.9594 53 -154.1913191546 0.205E-03 0.3958577153 0.0174048856 38.9823 56 -154.1913905713 0.204E-03 0.3963254850 0.0174157543 40.0904 62 -154.1913596374 0.183E-03 0.3960934430 0.0174127704 41.5024 71 -154.1913591146 0.152E-03 0.3961300521 0.0174113591 43.1274 74 -154.1913847010 0.149E-03 0.3962995313 0.0174151240 44.5489 77 -154.1913612003 0.137E-03 0.3962202003 0.0174094892 45.7944 81 -154.1913636481 0.128E-03 0.3962516562 0.0174092298 47.5868 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 3.045952 GB ] [ VIRT MEM : 9.589531 GB ] <<<<< .. .. >>>>> [ WALL TIME: 143.540265 s ] [ CPU TIME: 9879.683829 s ] <<<<< .. * Number of generators 131848 .. >>>>> [ RES MEM : 3.045952 GB ] [ VIRT MEM : 9.589531 GB ] <<<<< .. .. >>>>> [ WALL TIME: 143.540875 s ] [ CPU TIME: 9879.727498 s ] <<<<< .. * Number of selectors 131848 * Number of comb teeth 100 * pt2_n_tasks_max 14 * Number of tasks 150960 * Number of fragmented tasks 7180 * Number of threads for PT2 72 * Memory (Gb) 1.468592475950718 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1334190971 0.203E-02 0.4047873400 0.0182336491 10.0075 4 -154.1335750244 0.133E-02 0.4052834623 0.0182790535 11.7321 6 -154.1336827992 0.881E-03 0.4063816489 0.0182632960 13.1085 7 -154.1335930950 0.743E-03 0.4062542340 0.0182340622 14.2385 8 -154.1335604192 0.672E-03 0.4064654425 0.0182059514 15.9880 9 -154.1332126056 0.690E-03 0.4040348196 0.0181630012 16.9918 14 -154.1330828471 0.447E-03 0.4035004949 0.0181300264 19.5885 15 -154.1333453003 0.488E-03 0.4052883770 0.0181646568 22.8304 24 -154.1332857380 0.394E-03 0.4054339302 0.0181313532 24.4780 27 -154.1331971665 0.355E-03 0.4049341350 0.0181155678 26.7457 28 -154.1332935151 0.347E-03 0.4054346444 0.0181339128 29.6895 33 -154.1333812612 0.306E-03 0.4057248595 0.0181595089 31.7265 39 -154.1334512411 0.278E-03 0.4063460375 0.0181660945 34.7465 42 -154.1333949435 0.260E-03 0.4059872685 0.0181584402 36.3475 47 -154.1333989327 0.236E-03 0.4058605034 0.0181624680 38.1645 53 -154.1335041057 0.220E-03 0.4065000861 0.0181783049 39.4835 58 -154.1334464236 0.217E-03 0.4060073423 0.0181742348 40.5546 61 -154.1334813723 0.212E-03 0.4061627259 0.0181820922 42.9743 71 -154.1334132514 0.186E-03 0.4057861516 0.0181694889 44.3502 74 -154.1333779535 0.179E-03 0.4055172247 0.0181654260 45.8296 80 -154.1334642350 0.167E-03 0.4060707379 0.0181790227 47.3355 86 -154.1335765467 0.159E-03 0.4066808984 0.0182005678 48.9925 92 -154.1335894169 0.145E-03 0.4067723130 0.0182021365 50.2066 97 -154.1335666490 0.135E-03 0.4065889967 0.0181995452 51.3761 104 -154.1335676026 0.129E-03 0.4065560309 0.0182008570 53.7083 ========== ================= =========== =============== =============== ================= n_d = 188052 Using pt2-matching weight in selection # PT2 weight 0.6942794 1.440342 # Total weight 0.6942794 1.500689 .. >>>>> [ RES MEM : 2.865425 GB ] [ VIRT MEM : 9.359612 GB ] <<<<< .. .. >>>>> [ WALL TIME: 197.861799 s ] [ CPU TIME: 13734.846366 s ] <<<<< .. * Number of generators 132499 .. >>>>> [ RES MEM : 2.865425 GB ] [ VIRT MEM : 9.359612 GB ] <<<<< .. .. >>>>> [ WALL TIME: 197.862339 s ] [ CPU TIME: 13734.885744 s ] <<<<< .. * Number of selectors 132499 * Number of comb teeth 100 * pt2_n_tasks_max 14 Using pt2-matching weight in selection # PT2 weight 0.7186932 1.391414 # Total weight 0.7186932 1.449711 * Correlation ratio 0.8660967770684799 Summary at N_det = 132973 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.11090325 -154.05027905 # Excit. (au) 0.00000000 0.06062420 # Excit. (eV) 0.00000000 1.64966907 # PT2 -0.08045953 0.00012667 -0.08320503 0.00013464 # rPT2 -0.07908278 0.00012450 -0.08171913 0.00013223 # # E+PT2 -154.19136278 0.00012667 -154.13348408 0.00013464 # E+rPT2 -154.18998603 0.00012450 -154.13199819 0.00013223 # Excit. (au) 0.00000000 0.00017914 0.05787870 0.00018486 # Excit. (eV) 0.00000000 0.00487452 1.57496027 0.00503019 # ============ ============================= ============================= N_det = 132973 N_states = 2 N_sop = 20421 * State 1 < S^2 > = 1.385614534592444E-011 E = -154.110903250928 Variance = 0.396226956185468 PT norm = 0.131943345596544 PT2 = -8.045953252466495E-002 rPT2 = -7.908277679034753E-002 E+PT2 = -154.191362783453 +/- 1.266676892302306E-004 E+rPT2 = -154.189986027719 +/- 1.245002584482161E-004 * State 2 < S^2 > = 3.987940098683030E-012 E = -154.050279053906 Variance = 0.406154496410950 PT norm = 0.134844274151605 PT2 = -8.320502933585279E-002 rPT2 = -8.171913213193420E-002 E+PT2 = -154.133484083242 +/- 1.346368865697748E-004 E+rPT2 = -154.131998186038 +/- 1.322325057902090E-004 ----- Variational Energy difference (au | eV) Delta E = 6.062419702180932E-002 1.64966907122126 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.787870021062148E-002 1.57496026851458 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.798784168024440E-002 1.57793016033450 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.214222144231 Vee = 149.470689396062 Vecp = 0.000000000000000E+000 T = 154.182809890196 State 2 --------- Vnn = 99.4498196070447 Ven = -557.008531278015 Vee = 149.367472310428 Vecp = 0.000000000000000E+000 T = 154.140960306637 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0926 -154.20510030 -0.1259 -154.19884802 -0.1788 -154.19822205 -0.2397 -154.19791671 -0.3013 -154.19742196 -0.3554 -154.19674967 -0.3923 -154.19636887 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0994 -154.14366697 0.06143333 1.67168678 -0.1339 -154.14217688 0.05667113 1.54210069 -0.1879 -154.14113078 0.05709127 1.55353310 -0.2508 -154.13960003 0.05831669 1.58687849 -0.3108 -154.13860297 0.05881899 1.60054694 -0.3661 -154.13760223 0.05914743 1.60948431 -0.4064 -154.13709910 0.05926977 1.61281328 =========== =================== =================== =================== * Number of unique beta determinants 46805 * Number of unique alpha determinants 46805 .. >>>>> [ RES MEM : 2.699203 GB ] [ VIRT MEM : 9.188118 GB ] <<<<< .. .. >>>>> [ WALL TIME: 199.754154 s ] [ CPU TIME: 13870.358504 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 320523 * Number of threads for diagonalization 72 * Memory(Gb) 0.5634724870324135 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1107843089 0.000084 0.257E-02 -154.0501597582 0.000053 0.299E-02 2 -154.1196931548 0.000007 0.271E-03 -154.0607274461 0.000003 0.439E-03 3 -154.1199686294 0.000002 0.423E-04 -154.0610816888 0.000001 0.760E-04 4 -154.1200297060 0.000001 0.344E-05 -154.0611901294 0.000000 0.128E-04 5 -154.1200384016 0.000000 0.338E-06 -154.0612210751 0.000000 0.241E-05 6 -154.1200392426 0.000000 0.394E-07 -154.0612262840 0.000000 0.397E-06 7 -154.1200393458 0.000000 0.691E-08 -154.0612270346 0.000000 0.513E-07 8 -154.1200393621 0.000000 0.145E-08 -154.0612271424 0.000000 0.710E-08 9 -154.1200393656 0.000000 0.317E-09 -154.0612271605 0.000000 0.174E-08 10 -154.1200393665 0.000000 0.563E-10 -154.0612271644 0.000000 0.322E-09 11 -154.1200393666 0.000000 0.750E-11 -154.0612271652 0.000000 0.531E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 3.155399 GB ] [ VIRT MEM : 9.690113 GB ] <<<<< .. .. >>>>> [ WALL TIME: 217.755326 s ] [ CPU TIME: 15106.059071 s ] <<<<< .. .. >>>>> [ RES MEM : 2.840328 GB ] [ VIRT MEM : 9.331215 GB ] <<<<< .. .. >>>>> [ WALL TIME: 217.835172 s ] [ CPU TIME: 15111.794319 s ] <<<<< .. * Energy of state 1 -154.1200393666070 * S^2 of state 1 0.8153628930441003E-11 * Energy of state 2 -154.0612271652188 * S^2 of state 2 0.5630354338343360E-11 * Saved determinants 320523 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.7186932 1.391414 # Total weight 0.7186932 1.460661 .. >>>>> [ RES MEM : 2.786518 GB ] [ VIRT MEM : 9.272598 GB ] <<<<< .. .. >>>>> [ WALL TIME: 222.809364 s ] [ CPU TIME: 15202.546579 s ] <<<<< .. * Number of generators 318639 .. >>>>> [ RES MEM : 2.786518 GB ] [ VIRT MEM : 9.272598 GB ] <<<<< .. .. >>>>> [ WALL TIME: 222.810426 s ] [ CPU TIME: 15202.623313 s ] <<<<< .. * Number of selectors 318639 * Number of comb teeth 100 * pt2_n_tasks_max 32 * PT2 Energy denominator -154.1200393666070 * PT2 Energy denominator -154.0612271652188 .. >>>>> [ RES MEM : 2.901093 GB ] [ VIRT MEM : 9.389111 GB ] <<<<< .. .. >>>>> [ WALL TIME: 223.050693 s ] [ CPU TIME: 15219.879137 s ] <<<<< .. * Number of generators 316038 .. >>>>> [ RES MEM : 2.901093 GB ] [ VIRT MEM : 9.389111 GB ] <<<<< .. .. >>>>> [ WALL TIME: 223.051712 s ] [ CPU TIME: 15219.952854 s ] <<<<< .. * Number of selectors 316038 * Number of comb teeth 100 * pt2_n_tasks_max 32 * Number of tasks 353913 * Number of fragmented tasks 6735 * Number of threads for PT2 72 * Memory (Gb) 3.530105472579598 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1923696647 0.913E-03 0.3674207499 0.0150895110 19.1779 4 -154.1922003832 0.628E-03 0.3661533629 0.0150661298 24.0341 6 -154.1919350013 0.435E-03 0.3654306129 0.0149900639 25.7753 8 -154.1913124676 0.553E-03 0.3623670075 0.0148610849 30.9429 9 -154.1916437204 0.590E-03 0.3646239465 0.0149093115 32.4012 12 -154.1919198470 0.574E-03 0.3667971757 0.0149446074 33.8619 14 -154.1917496989 0.507E-03 0.3657319260 0.0149195347 36.9509 15 -154.1919008614 0.496E-03 0.3664711790 0.0149517366 38.7629 18 -154.1921102217 0.438E-03 0.3676834200 0.0149871663 41.2599 20 -154.1921355584 0.388E-03 0.3678169152 0.0149903322 44.3015 24 -154.1922198906 0.351E-03 0.3683402088 0.0149986839 45.5169 27 -154.1921515316 0.323E-03 0.3679472460 0.0149848537 48.1909 28 -154.1921167155 0.305E-03 0.3675075654 0.0149875447 50.9020 30 -154.1921768880 0.292E-03 0.3676351312 0.0150061907 53.4741 34 -154.1921868477 0.257E-03 0.3675967404 0.0150123588 60.8289 41 -154.1921367662 0.244E-03 0.3671924077 0.0150072716 63.3799 43 -154.1921772817 0.240E-03 0.3674309167 0.0150144600 65.2643 47 -154.1921945621 0.226E-03 0.3675940627 0.0150145518 68.6860 53 -154.1921336837 0.219E-03 0.3673144518 0.0150027649 71.6911 55 -154.1920627547 0.217E-03 0.3669396219 0.0149886338 74.8590 62 -154.1919975785 0.222E-03 0.3665544344 0.0149771161 76.0030 71 -154.1921142618 0.196E-03 0.3670853159 0.0150014809 77.6612 75 -154.1921615454 0.184E-03 0.3673987524 0.0150077833 79.7899 80 -154.1922464329 0.175E-03 0.3678923434 0.0150219955 83.0839 82 -154.1923012193 0.165E-03 0.3682510706 0.0150303224 85.4239 87 -154.1923223538 0.157E-03 0.3683366971 0.0150356525 88.3009 95 -154.1922970599 0.147E-03 0.3682370767 0.0150292350 89.6289 103 -154.1922771189 0.146E-03 0.3682640271 0.0150212066 91.2901 104 -154.1923187655 0.151E-03 0.3684965419 0.0150287773 92.2989 109 -154.1923419149 0.147E-03 0.3685915876 0.0150343986 93.6499 114 -154.1923312005 0.143E-03 0.3685041258 0.0150333126 96.1189 115 -154.1923227177 0.142E-03 0.3684575050 0.0150317813 98.3600 124 -154.1922980132 0.133E-03 0.3682348878 0.0150289992 99.9409 126 -154.1922840434 0.124E-03 0.3681232530 0.0150274909 102.4664 136 -154.1922730131 0.116E-03 0.3680344443 0.0150266685 103.6233 138 -154.1922569051 0.112E-03 0.3679201111 0.0150247163 104.7594 144 -154.1922780865 0.112E-03 0.3680649266 0.0150282892 106.5543 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 3.665440 GB ] [ VIRT MEM : 10.098495 GB ] <<<<< .. .. >>>>> [ WALL TIME: 331.911051 s ] [ CPU TIME: 22945.980613 s ] <<<<< .. * Number of generators 316837 .. >>>>> [ RES MEM : 3.665440 GB ] [ VIRT MEM : 10.098495 GB ] <<<<< .. .. >>>>> [ WALL TIME: 331.912099 s ] [ CPU TIME: 22946.055342 s ] <<<<< .. * Number of selectors 316837 * Number of comb teeth 100 * pt2_n_tasks_max 32 * Number of tasks 360477 * Number of fragmented tasks 7940 * Number of threads for PT2 72 * Memory (Gb) 3.530144970826805 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1349311814 0.655E-03 0.3740835662 0.0154170842 19.0759 4 -154.1346717379 0.499E-03 0.3734963491 0.0153488067 24.1971 6 -154.1348608915 0.369E-03 0.3747607894 0.0153719691 26.5708 7 -154.1344598118 0.520E-03 0.3713306195 0.0153414264 27.6634 8 -154.1337941816 0.786E-03 0.3680082359 0.0152030818 30.1148 9 -154.1335334730 0.747E-03 0.3661188149 0.0151729653 33.7578 14 -154.1337208520 0.562E-03 0.3673493076 0.0152012829 38.8785 18 -154.1340639866 0.577E-03 0.3691282933 0.0152695497 41.0328 19 -154.1339562015 0.556E-03 0.3687312006 0.0152411852 42.7158 21 -154.1338049883 0.507E-03 0.3680739291 0.0152111759 44.3022 22 -154.1338511280 0.486E-03 0.3683116904 0.0152194450 45.4038 24 -154.1338183981 0.453E-03 0.3679437517 0.0152178556 46.6928 27 -154.1337750147 0.423E-03 0.3677586055 0.0152075491 49.5090 28 -154.1338629448 0.417E-03 0.3680500918 0.0152310626 53.4538 30 -154.1337658725 0.395E-03 0.3674639104 0.0152131251 55.9939 33 -154.1338629501 0.359E-03 0.3682471021 0.0152209617 57.0085 34 -154.1339106683 0.335E-03 0.3685972156 0.0152261923 58.1133 36 -154.1338691234 0.305E-03 0.3682452869 0.0152227251 60.8128 39 -154.1338612979 0.282E-03 0.3681276697 0.0152224422 62.3148 41 -154.1339487954 0.275E-03 0.3686624183 0.0152381094 64.6089 43 -154.1339572250 0.284E-03 0.3686152026 0.0152427893 66.2678 47 -154.1340257364 0.264E-03 0.3691127866 0.0152504371 67.6058 48 -154.1340227879 0.258E-03 0.3691356975 0.0152482580 69.0329 52 -154.1340038979 0.232E-03 0.3689558200 0.0152459036 71.3789 54 -154.1340116737 0.224E-03 0.3689774065 0.0152487051 73.1948 55 -154.1339760332 0.223E-03 0.3687672371 0.0152419841 76.1518 62 -154.1339984292 0.197E-03 0.3687661716 0.0152510253 78.2999 71 -154.1340507691 0.176E-03 0.3691055655 0.0152616458 81.8788 79 -154.1341479101 0.169E-03 0.3693867293 0.0152874650 83.9298 80 -154.1341526908 0.167E-03 0.3694392940 0.0152873949 85.0762 82 -154.1341414869 0.164E-03 0.3694158090 0.0152840410 86.1678 86 -154.1342401337 0.167E-03 0.3698586355 0.0153057902 87.9928 91 -154.1342766102 0.161E-03 0.3701514665 0.0153091583 91.1798 100 -154.1342315465 0.157E-03 0.3697958126 0.0153042107 94.0028 105 -154.1342079534 0.151E-03 0.3696725980 0.0152991641 95.4720 107 -154.1342007672 0.148E-03 0.3696602583 0.0152971417 96.9248 113 -154.1341642123 0.146E-03 0.3694271041 0.0152908025 98.6551 116 -154.1341886102 0.147E-03 0.3695834692 0.0152937840 100.5218 123 -154.1342466521 0.146E-03 0.3698395869 0.0153062934 102.2268 127 -154.1342045325 0.148E-03 0.3695823980 0.0152991559 104.6888 134 -154.1341882095 0.137E-03 0.3693893719 0.0153000999 106.6868 135 -154.1341666147 0.138E-03 0.3692654263 0.0152961014 107.8258 139 -154.1341312400 0.135E-03 0.3691006548 0.0152882425 109.1598 145 -154.1341197081 0.131E-03 0.3690379114 0.0152857885 115.4826 158 -154.1341173619 0.125E-03 0.3689707040 0.0152864351 116.7007 159 -154.1341142324 0.124E-03 0.3689583304 0.0152855808 117.8497 162 -154.1341124669 0.119E-03 0.3689848837 0.0152841689 121.6516 ========== ================= =========== =============== =============== ================= n_d = 453287 Using pt2-matching weight in selection # PT2 weight 0.7186932 1.391414 # Total weight 0.7186932 1.460661 .. >>>>> [ RES MEM : 3.609577 GB ] [ VIRT MEM : 9.960548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 454.992202 s ] [ CPU TIME: 31693.940976 s ] <<<<< .. * Number of generators 318639 .. >>>>> [ RES MEM : 3.609577 GB ] [ VIRT MEM : 9.960548 GB ] <<<<< .. .. >>>>> [ WALL TIME: 454.993211 s ] [ CPU TIME: 31694.013008 s ] <<<<< .. * Number of selectors 318639 * Number of comb teeth 100 * pt2_n_tasks_max 32 Using pt2-matching weight in selection # PT2 weight 0.7990258 1.251524 # Total weight 0.7990258 1.313809 * Correlation ratio 0.8798076962020277 Summary at N_det = 320523 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.12003937 -154.06122717 # Excit. (au) 0.00000000 0.05881220 # Excit. (eV) 0.00000000 1.60036214 # PT2 -0.07219541 0.00011078 -0.07288530 0.00011918 # rPT2 -0.07112703 0.00010914 -0.07178808 0.00011739 # # E+PT2 -154.19223477 0.00011078 -154.13411247 0.00011918 # E+rPT2 -154.19116639 0.00010914 -154.13301525 0.00011739 # Excit. (au) 0.00000000 0.00015666 0.05812231 0.00016271 # Excit. (eV) 0.00000000 0.00426301 1.58158910 0.00442770 # ============ ============================= ============================= N_det = 320523 N_states = 2 N_sop = 37027 * State 1 < S^2 > = 8.153628930441003E-012 E = -154.120039366607 Variance = 0.367808604792404 PT norm = 0.122559023760432 PT2 = -7.219540532526342E-002 rPT2 = -7.112702657963871E-002 E+PT2 = -154.192234771932 +/- 1.107773582916518E-004 E+rPT2 = -154.191166393187 +/- 1.091380271657714E-004 * State 2 < S^2 > = 5.630354338343360E-012 E = -154.061227165219 Variance = 0.368984883665808 PT norm = 0.123629158687463 PT2 = -7.288530163283072E-002 rPT2 = -7.178808048725260E-002 E+PT2 = -154.134112466852 +/- 1.191825105685621E-004 E+rPT2 = -154.133015245706 +/- 1.173883275460690E-004 ----- Variational Energy difference (au | eV) Delta E = 5.881220138823551E-002 1.60036213932376 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.812230508066821E-002 1.58158909725717 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.815114748060068E-002 1.58237393924182 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.200120027892 Vee = 149.436966366249 Vecp = 0.000000000000000E+000 T = 154.193294687991 State 2 --------- Vnn = 99.4498196070447 Ven = -557.006363170868 Vee = 149.334557301095 Vecp = 0.000000000000000E+000 T = 154.160759097510 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0791 -154.20171925 -0.0926 -154.20384283 -0.1259 -154.19974796 -0.1788 -154.19882783 -0.2397 -154.19840060 -0.3013 -154.19789770 -0.3554 -154.19727804 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0817 -154.14036721 0.06135204 1.66947461 -0.0994 -154.14244971 0.06139311 1.67059239 -0.1339 -154.14202271 0.05772525 1.57078470 -0.1879 -154.14126244 0.05756539 1.56643468 -0.2508 -154.13999323 0.05840738 1.58934634 -0.3108 -154.13911050 0.05878719 1.59968166 -0.3661 -154.13822702 0.05905102 1.60686064 =========== =================== =================== =================== * Number of unique beta determinants 95411 * Number of unique alpha determinants 95411 .. >>>>> [ RES MEM : 3.598217 GB ] [ VIRT MEM : 9.926723 GB ] <<<<< .. .. >>>>> [ WALL TIME: 461.081624 s ] [ CPU TIME: 32119.467018 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 772866 * Number of threads for diagonalization 72 * Memory(Gb) 1.306960955262184 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1198649878 0.000087 0.202E-02 -154.0609626557 0.000130 0.205E-02 2 -154.1273112091 0.000004 0.261E-03 -154.0684251185 0.000005 0.280E-03 3 -154.1275306620 0.000001 0.301E-04 -154.0686377234 0.000001 0.340E-04 4 -154.1275825065 0.000000 0.317E-05 -154.0686862041 0.000000 0.353E-05 5 -154.1275909364 0.000000 0.486E-06 -154.0686935680 0.000000 0.895E-06 6 -154.1275919900 0.000000 0.573E-07 -154.0686950461 0.000000 0.154E-06 7 -154.1275921403 0.000000 0.114E-07 -154.0686953722 0.000000 0.211E-07 8 -154.1275921684 0.000000 0.252E-08 -154.0686954255 0.000000 0.363E-08 9 -154.1275921749 0.000000 0.639E-09 -154.0686954354 0.000000 0.842E-09 10 -154.1275921764 0.000000 0.137E-09 -154.0686954374 0.000000 0.142E-09 11 -154.1275921768 0.000000 0.224E-10 -154.0686954377 0.000000 0.232E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 4.462170 GB ] [ VIRT MEM : 10.896458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 518.747795 s ] [ CPU TIME: 36017.760723 s ] <<<<< .. .. >>>>> [ RES MEM : 3.702221 GB ] [ VIRT MEM : 10.032188 GB ] <<<<< .. .. >>>>> [ WALL TIME: 518.841335 s ] [ CPU TIME: 36023.053566 s ] <<<<< .. * Energy of state 1 -154.1275921767588 * S^2 of state 1 0.4522417568943879E-10 * Energy of state 2 -154.0686954377023 * S^2 of state 2 0.4684234986205963E-11 * Saved determinants 772866 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.7990258 1.251524 # Total weight 0.7990258 1.314432 .. >>>>> [ RES MEM : 3.562969 GB ] [ VIRT MEM : 9.885517 GB ] <<<<< .. .. >>>>> [ WALL TIME: 530.906348 s ] [ CPU TIME: 36203.019604 s ] <<<<< .. * Number of generators 767028 .. >>>>> [ RES MEM : 3.562969 GB ] [ VIRT MEM : 9.885517 GB ] <<<<< .. .. >>>>> [ WALL TIME: 530.908420 s ] [ CPU TIME: 36203.168965 s ] <<<<< .. * Number of selectors 767028 * Number of comb teeth 100 * pt2_n_tasks_max 77 * PT2 Energy denominator -154.1275921767588 * PT2 Energy denominator -154.0686954377023 .. >>>>> [ RES MEM : 3.829090 GB ] [ VIRT MEM : 10.153461 GB ] <<<<< .. .. >>>>> [ WALL TIME: 531.497040 s ] [ CPU TIME: 36243.161978 s ] <<<<< .. * Number of generators 760865 .. >>>>> [ RES MEM : 3.829090 GB ] [ VIRT MEM : 10.153461 GB ] <<<<< .. .. >>>>> [ WALL TIME: 531.499073 s ] [ CPU TIME: 36243.308498 s ] <<<<< .. * Number of selectors 760865 * Number of comb teeth 100 * pt2_n_tasks_max 77 * Number of tasks 838778 * Number of fragmented tasks 7089 * Number of threads for PT2 72 * Memory (Gb) 8.502261774800719 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1914705909 0.403E-03 0.3330370615 0.0129395452 49.6579 4 -154.1929118307 0.168E-02 0.3395137306 0.0132567299 52.1679 5 -154.1923511379 0.140E-02 0.3364471687 0.0131496039 57.5132 6 -154.1921622217 0.115E-02 0.3356696789 0.0131122928 58.7399 7 -154.1921578083 0.936E-03 0.3357475647 0.0131057186 67.2311 8 -154.1922774326 0.821E-03 0.3366766687 0.0131160942 73.5739 9 -154.1921559119 0.727E-03 0.3364129379 0.0130782927 82.1489 14 -154.1923500521 0.479E-03 0.3386908055 0.0130762247 85.4299 18 -154.1923795995 0.364E-03 0.3384728840 0.0130948345 89.2099 19 -154.1922562447 0.366E-03 0.3377826344 0.0130726041 97.8510 22 -154.1923972938 0.337E-03 0.3386868919 0.0130951257 99.1939 23 -154.1923349761 0.328E-03 0.3384035700 0.0130823354 103.5051 27 -154.1923557791 0.304E-03 0.3384934688 0.0130873147 107.5181 28 -154.1924017553 0.296E-03 0.3387721013 0.0130942846 114.5379 29 -154.1923891842 0.286E-03 0.3386111817 0.0130950244 118.1859 30 -154.1923313927 0.282E-03 0.3382324293 0.0130862375 120.7339 32 -154.1922856340 0.274E-03 0.3379172055 0.0130800099 122.4120 33 -154.1923061992 0.266E-03 0.3380008919 0.0130838547 123.6639 34 -154.1923276610 0.267E-03 0.3382031220 0.0130849118 139.5109 42 -154.1925659870 0.251E-03 0.3397519266 0.0131222190 148.8831 47 -154.1925886231 0.250E-03 0.3399369825 0.0131234969 150.4339 52 -154.1925440179 0.230E-03 0.3395003141 0.0131227367 152.9289 58 -154.1925384625 0.211E-03 0.3392191274 0.0131295768 157.5779 62 -154.1925956186 0.199E-03 0.3396653179 0.0131349878 164.3099 65 -154.1925884671 0.188E-03 0.3395335644 0.0131365396 171.4740 69 -154.1925579376 0.182E-03 0.3394618599 0.0131284290 178.1369 78 -154.1926126034 0.178E-03 0.3397901749 0.0131374882 184.9990 93 -154.1927548510 0.149E-03 0.3407053020 0.0131598871 195.8399 104 -154.1926858353 0.140E-03 0.3403490770 0.0131461927 197.9059 111 -154.1926906490 0.136E-03 0.3404698341 0.0131439276 200.7359 113 -154.1926644078 0.135E-03 0.3403412343 0.0131385589 203.4470 114 -154.1926809788 0.134E-03 0.3404215373 0.0131419522 205.4969 119 -154.1926892301 0.130E-03 0.3404492979 0.0131432584 211.2399 125 -154.1926581505 0.126E-03 0.3402863513 0.0131379494 215.8119 126 -154.1926388080 0.126E-03 0.3401545102 0.0131349948 218.7419 132 -154.1926456360 0.124E-03 0.3402476308 0.0131342164 221.1111 139 -154.1926454021 0.121E-03 0.3402574097 0.0131337098 222.3718 142 -154.1926803912 0.119E-03 0.3404115050 0.0131415202 224.0363 148 -154.1926550192 0.115E-03 0.3402672105 0.0131369677 226.6745 149 -154.1926586397 0.113E-03 0.3403092781 0.0131372101 236.0689 162 -154.1926823735 0.109E-03 0.3403712429 0.0131436665 242.3354 172 -154.1927478430 0.106E-03 0.3407882632 0.0131539963 248.4015 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 3.832550 GB ] [ VIRT MEM : 10.197449 GB ] <<<<< .. .. >>>>> [ WALL TIME: 783.204740 s ] [ CPU TIME: 54057.717235 s ] <<<<< .. * Number of generators 761671 .. >>>>> [ RES MEM : 3.832550 GB ] [ VIRT MEM : 10.197449 GB ] <<<<< .. .. >>>>> [ WALL TIME: 783.206724 s ] [ CPU TIME: 54057.860226 s ] <<<<< .. * Number of selectors 761671 * Number of comb teeth 100 * pt2_n_tasks_max 77 * Number of tasks 849813 * Number of fragmented tasks 8294 * Number of threads for PT2 72 * Memory (Gb) 8.502301619090140 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1349192945 0.242E-02 0.3440734418 0.0134926400 51.6467 5 -154.1354654997 0.123E-02 0.3469932199 0.0135893015 56.8760 6 -154.1356555000 0.104E-02 0.3480038373 0.0136278583 64.3754 7 -154.1358406766 0.890E-03 0.3490035829 0.0136612550 70.4653 8 -154.1358806654 0.750E-03 0.3495395443 0.0136560187 75.0435 12 -154.1357694694 0.569E-03 0.3500989261 0.0135913326 81.9129 14 -154.1351708854 0.636E-03 0.3468295161 0.0134807098 86.6266 15 -154.1350185412 0.611E-03 0.3455995948 0.0134653554 91.6643 19 -154.1348059908 0.539E-03 0.3444891071 0.0134203569 102.7423 26 -154.1346825334 0.402E-03 0.3438254335 0.0133998508 105.0606 27 -154.1348480547 0.413E-03 0.3448193732 0.0134275869 113.8343 28 -154.1349596235 0.413E-03 0.3452746996 0.0134523074 115.0172 29 -154.1350148102 0.403E-03 0.3455912364 0.0134614027 120.8488 30 -154.1348884877 0.409E-03 0.3448413368 0.0134398794 124.9634 32 -154.1347620848 0.395E-03 0.3438232790 0.0134286860 130.9763 39 -154.1348353603 0.335E-03 0.3441694204 0.0134429747 136.1113 41 -154.1347000391 0.341E-03 0.3435237342 0.0134148803 145.5238 42 -154.1347487767 0.336E-03 0.3437828692 0.0134240631 149.4923 47 -154.1345607908 0.310E-03 0.3425008838 0.0133976969 156.4753 50 -154.1345091187 0.301E-03 0.3421915089 0.0133876490 157.6932 60 -154.1345413432 0.265E-03 0.3423019870 0.0133961825 159.0824 61 -154.1345250280 0.261E-03 0.3422427046 0.0133916252 164.8685 62 -154.1345299682 0.256E-03 0.3423404153 0.0133898037 167.5801 67 -154.1345183830 0.244E-03 0.3422657595 0.0133879986 172.4454 70 -154.1345701000 0.242E-03 0.3424758377 0.0134002200 179.8244 74 -154.1346085009 0.232E-03 0.3425891001 0.0134110800 181.3493 82 -154.1346074285 0.212E-03 0.3426912244 0.0134067322 182.4773 85 -154.1346378772 0.208E-03 0.3427796234 0.0134148051 190.5653 87 -154.1346537500 0.203E-03 0.3428950347 0.0134176079 194.4083 90 -154.1347145484 0.201E-03 0.3432596161 0.0134278484 196.2633 95 -154.1347159114 0.198E-03 0.3431265192 0.0134325105 202.4467 107 -154.1345863855 0.175E-03 0.3424781117 0.0134062123 208.2243 111 -154.1346437698 0.170E-03 0.3427263128 0.0134195117 215.8513 120 -154.1346568853 0.159E-03 0.3428615296 0.0134202186 218.9593 129 -154.1346013838 0.151E-03 0.3425305436 0.0134104461 228.5641 139 -154.1346610103 0.141E-03 0.3428138479 0.0134226877 232.7969 146 -154.1346439883 0.131E-03 0.3426848617 0.0134206207 237.2434 147 -154.1346652484 0.132E-03 0.3428239186 0.0134238592 240.1223 152 -154.1346817162 0.130E-03 0.3429040249 0.0134275577 244.2059 167 -154.1346305306 0.123E-03 0.3425264768 0.0134211070 247.4714 168 -154.1346352748 0.123E-03 0.3425360671 0.0134224324 249.4843 170 -154.1346087071 0.123E-03 0.3423910641 0.0134173463 251.7523 174 -154.1346103754 0.118E-03 0.3424123273 0.0134168803 252.9163 177 -154.1345990614 0.117E-03 0.3423414182 0.0134149759 257.8517 179 -154.1345898057 0.116E-03 0.3423039057 0.0134128503 265.6551 ========== ================= =========== =============== =============== ================= n_d = 1092997 Using pt2-matching weight in selection # PT2 weight 0.7990258 1.251524 # Total weight 0.7990258 1.314432 .. >>>>> [ RES MEM : 3.921482 GB ] [ VIRT MEM : 10.247860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1052.430182 s ] [ CPU TIME: 73075.757526 s ] <<<<< .. * Number of generators 767028 .. >>>>> [ RES MEM : 3.921482 GB ] [ VIRT MEM : 10.247860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1052.432162 s ] [ CPU TIME: 73075.900367 s ] <<<<< .. * Number of selectors 767028 * Number of comb teeth 100 * pt2_n_tasks_max 77 Using pt2-matching weight in selection # PT2 weight 0.8986204 1.112817 # Total weight 0.8986204 1.168752 * Correlation ratio 0.8915035458278293 Summary at N_det = 772866 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.12759218 -154.06869544 # Excit. (au) 0.00000000 0.05889674 # Excit. (eV) 0.00000000 1.60266253 # PT2 -0.06512779 0.00010332 -0.06589197 0.00011093 # rPT2 -0.06428254 0.00010198 -0.06501997 0.00010946 # # E+PT2 -154.19271997 0.00010332 -154.13458741 0.00011093 # E+rPT2 -154.19187472 0.00010198 -154.13371541 0.00010946 # Excit. (au) 0.00000000 0.00014612 0.05813256 0.00015159 # Excit. (eV) 0.00000000 0.00397607 1.58186811 0.00412501 # ============ ============================= ============================= N_det = 772866 N_states = 2 N_sop = 64780 * State 1 < S^2 > = 4.522417568943879E-011 E = -154.127592176759 Variance = 0.340621845393461 PT norm = 0.114668992413487 PT2 = -6.512779397876110E-002 rPT2 = -6.428254423039026E-002 E+PT2 = -154.192719970738 +/- 1.033208322421372E-004 E+rPT2 = -154.191874720989 +/- 1.019799007884691E-004 * State 2 < S^2 > = 4.684234986205963E-012 E = -154.068695437702 Variance = 0.342335428223409 PT norm = 0.115807467598853 PT2 = -6.589197439015509E-002 rPT2 = -6.501996757674644E-002 E+PT2 = -154.134587412092 +/- 1.109265797021675E-004 E+rPT2 = -154.133715405279 +/- 1.094585900997363E-004 ----- Variational Energy difference (au | eV) Delta E = 5.889673905647896E-002 1.60266252734547 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.813255864508497E-002 1.58186811106551 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.815931571012811E-002 1.58259620817535 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.208460324041 Vee = 149.422146534386 Vecp = 0.000000000000000E+000 T = 154.208902005852 State 2 --------- Vnn = 99.4498196070447 Ven = -556.997974406113 Vee = 149.307545443928 Vecp = 0.000000000000000E+000 T = 154.171913917439 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0711 -154.19852725 -0.0791 -154.20017286 -0.0926 -154.20241920 -0.1259 -154.19993047 -0.1788 -154.19906916 -0.2397 -154.19863541 -0.3013 -154.19815985 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0718 -154.14044170 0.05808554 1.58058880 -0.0817 -154.14039791 0.05977495 1.62655975 -0.0994 -154.14188697 0.06053224 1.64716670 -0.1339 -154.14183324 0.05809723 1.58090688 -0.1879 -154.14127135 0.05779781 1.57275902 -0.2508 -154.14019146 0.05844395 1.59034157 -0.3108 -154.13940492 0.05875493 1.59880381 =========== =================== =================== =================== * Number of unique beta determinants 196912 * Number of unique alpha determinants 196912 .. >>>>> [ RES MEM : 3.638767 GB ] [ VIRT MEM : 10.171398 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1073.823203 s ] [ CPU TIME: 74566.983193 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 1864194 * Number of threads for diagonalization 72 * Memory(Gb) 3.054133508354425 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1274990044 0.000046 0.180E-02 -154.0685618678 0.000077 0.163E-02 2 -154.1343921432 0.000002 0.258E-03 -154.0747145096 0.000004 0.227E-03 3 -154.1346040454 0.000001 0.284E-04 -154.0748906224 0.000001 0.276E-04 4 -154.1346562758 0.000000 0.356E-05 -154.0749291466 0.000000 0.273E-05 5 -154.1346662328 0.000000 0.653E-06 -154.0749344873 0.000000 0.784E-06 6 -154.1346676426 0.000000 0.954E-07 -154.0749355909 0.000000 0.804E-07 7 -154.1346678762 0.000000 0.193E-07 -154.0749357910 0.000000 0.118E-07 8 -154.1346679235 0.000000 0.442E-08 -154.0749358205 0.000000 0.151E-08 9 -154.1346679346 0.000000 0.115E-08 -154.0749358246 0.000000 0.259E-09 10 -154.1346679375 0.000000 0.280E-09 -154.0749358252 0.000000 0.497E-10 11 -154.1346679382 0.000000 0.600E-10 -154.0749358253 0.000000 0.895E-11 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 5.511608 GB ] [ VIRT MEM : 12.290966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1292.363445 s ] [ CPU TIME: 89278.040613 s ] <<<<< .. .. >>>>> [ RES MEM : 3.678394 GB ] [ VIRT MEM : 10.206970 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1292.586699 s ] [ CPU TIME: 89285.371110 s ] <<<<< .. * Energy of state 1 -154.1346679381699 * S^2 of state 1 0.2931533368446531E-09 * Energy of state 2 -154.0749358253335 * S^2 of state 2 0.1001824968288248E-10 * Saved determinants 1864194 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.8986204 1.112817 # Total weight 0.8986204 1.166154 .. >>>>> [ RES MEM : 3.237869 GB ] [ VIRT MEM : 9.770931 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1321.207679 s ] [ CPU TIME: 89657.299778 s ] <<<<< .. * Number of generators 1846555 .. >>>>> [ RES MEM : 3.237869 GB ] [ VIRT MEM : 9.770931 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1321.212014 s ] [ CPU TIME: 89657.602660 s ] <<<<< .. * Number of selectors 1846555 * Number of comb teeth 100 * pt2_n_tasks_max 185 * PT2 Energy denominator -154.1346679381699 * PT2 Energy denominator -154.0749358253335 .. >>>>> [ RES MEM : 3.862644 GB ] [ VIRT MEM : 10.396133 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1322.771736 s ] [ CPU TIME: 89739.473881 s ] <<<<< .. * Number of generators 1831784 .. >>>>> [ RES MEM : 3.862644 GB ] [ VIRT MEM : 10.396133 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1322.776007 s ] [ CPU TIME: 89739.781197 s ] <<<<< .. * Number of selectors 1831784 * Number of comb teeth 100 * pt2_n_tasks_max 184 * Number of tasks 1990655 * Number of fragmented tasks 7411 * Number of threads for PT2 72 * Memory (Gb) 9.657362184226512 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1914038600 0.138E-02 0.3065062842 0.0110659276 163.5868 4 -154.1922564445 0.120E-02 0.3096623512 0.0112770576 164.8455 5 -154.1930545750 0.125E-02 0.3137933519 0.0114357957 184.0783 6 -154.1935236142 0.113E-02 0.3168319436 0.0115078634 196.3464 8 -154.1932023856 0.848E-03 0.3151871831 0.0114507027 220.7375 9 -154.1927382710 0.874E-03 0.3126173159 0.0113621652 225.7333 12 -154.1928152941 0.717E-03 0.3123303307 0.0113953886 234.3025 14 -154.1928597116 0.615E-03 0.3129817434 0.0113891034 249.1605 18 -154.1930045550 0.507E-03 0.3136532454 0.0114173374 260.7495 19 -154.1930245124 0.485E-03 0.3135359926 0.0114310050 288.4335 20 -154.1929632485 0.464E-03 0.3131833112 0.0114194903 304.8445 22 -154.1931656426 0.418E-03 0.3141034154 0.0114613495 309.7855 27 -154.1931758271 0.416E-03 0.3141979895 0.0114619517 325.5226 28 -154.1933026008 0.418E-03 0.3149056881 0.0114846214 343.0097 29 -154.1932995301 0.403E-03 0.3149183193 0.0114823840 366.7210 34 -154.1933464999 0.396E-03 0.3151375513 0.0114911319 387.1996 41 -154.1932167546 0.321E-03 0.3144143791 0.0114671549 393.6075 43 -154.1933555369 0.325E-03 0.3150476152 0.0114998862 410.5756 49 -154.1933098286 0.294E-03 0.3148636530 0.0114913259 413.0949 50 -154.1933360889 0.292E-03 0.3149802240 0.0114973479 434.0622 58 -154.1933596398 0.260E-03 0.3153042279 0.0114933893 450.4983 61 -154.1933863498 0.249E-03 0.3153294504 0.0115025233 453.8535 62 -154.1933938084 0.245E-03 0.3153669107 0.0115039502 456.8066 63 -154.1933953617 0.241E-03 0.3153387619 0.0115059841 484.3986 87 -154.1935366401 0.192E-03 0.3161593592 0.0115305399 493.0546 92 -154.1935083260 0.180E-03 0.3160061012 0.0115257071 514.7285 111 -154.1934798876 0.159E-03 0.3159002826 0.0115181923 519.6635 113 -154.1934594508 0.159E-03 0.3158070694 0.0115138501 527.7226 115 -154.1934537541 0.158E-03 0.3157798250 0.0115124872 529.6071 118 -154.1934802789 0.167E-03 0.3158831970 0.0115188599 537.7946 120 -154.1935167101 0.167E-03 0.3161057684 0.0115251674 544.1155 123 -154.1935306048 0.164E-03 0.3161231368 0.0115298195 546.6943 126 -154.1935404617 0.160E-03 0.3161434293 0.0115329316 567.6319 129 -154.1935189483 0.159E-03 0.3160453815 0.0115281462 573.8686 144 -154.1934629632 0.152E-03 0.3156547194 0.0115205896 585.1246 151 -154.1934999827 0.154E-03 0.3158368868 0.0115280192 595.6185 153 -154.1935087231 0.152E-03 0.3159065428 0.0115290421 604.1466 162 -154.1934474205 0.147E-03 0.3156129646 0.0115161228 620.8926 171 -154.1934417716 0.140E-03 0.3155709525 0.0115153742 623.2766 172 -154.1934488466 0.140E-03 0.3156294309 0.0115161718 631.0116 179 -154.1934542225 0.137E-03 0.3156073266 0.0115190845 635.8516 181 -154.1934648352 0.136E-03 0.3156622572 0.0115212737 637.9196 182 -154.1934427212 0.136E-03 0.3155436686 0.0115170161 644.8350 186 -154.1934795793 0.135E-03 0.3157473356 0.0115238201 655.3455 189 -154.1934594459 0.134E-03 0.3156508861 0.0115196590 657.3116 193 -154.1934556515 0.132E-03 0.3156319184 0.0115188172 660.1776 201 -154.1934666240 0.128E-03 0.3156532394 0.0115220124 663.8705 213 -154.1934565916 0.122E-03 0.3156041451 0.0115200551 669.9200 214 -154.1934556883 0.121E-03 0.3155910490 0.0115201515 678.9685 217 -154.1934676907 0.120E-03 0.3156377591 0.0115230786 684.0786 220 -154.1934629206 0.118E-03 0.3155839610 0.0115230051 687.8066 230 -154.1934313993 0.114E-03 0.3154076218 0.0115170546 691.3717 231 -154.1934235669 0.114E-03 0.3153557349 0.0115158379 698.5449 239 -154.1934328900 0.112E-03 0.3153744593 0.0115185450 706.4015 241 -154.1934253741 0.112E-03 0.3153558642 0.0115165608 707.9249 254 -154.1934881930 0.110E-03 0.3157477184 0.0115268082 709.1092 255 -154.1934860574 0.110E-03 0.3157242098 0.0115267247 713.9667 257 -154.1934830393 0.109E-03 0.3157052426 0.0115261950 718.6248 259 -154.1934818429 0.108E-03 0.3157005592 0.0115258362 721.9855 263 -154.1934981102 0.108E-03 0.3158076546 0.0115282144 737.3969 264 -154.1934978862 0.108E-03 0.3158002271 0.0115283577 740.3611 278 -154.1934684955 0.105E-03 0.3155579325 0.0115254160 743.0435 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 4.721664 GB ] [ VIRT MEM : 11.689297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2074.007407 s ] [ CPU TIME: 142714.571016 s ] <<<<< .. * Number of generators 1832215 .. >>>>> [ RES MEM : 4.721664 GB ] [ VIRT MEM : 11.689297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2074.011849 s ] [ CPU TIME: 142714.886212 s ] <<<<< .. * Number of selectors 1832215 * Number of comb teeth 100 * pt2_n_tasks_max 184 * Number of tasks 2009575 * Number of fragmented tasks 8567 * Number of threads for PT2 72 * Memory (Gb) 9.657383490540088 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1349360563 0.136E-02 0.3196262497 0.0118731930 155.0062 4 -154.1353930430 0.110E-02 0.3222214326 0.0119512247 170.3060 5 -154.1351734539 0.866E-03 0.3207411038 0.0119238812 197.0360 6 -154.1351867065 0.684E-03 0.3206608728 0.0119351899 217.1990 8 -154.1349347850 0.545E-03 0.3187014410 0.0119016595 233.1113 11 -154.1351033680 0.415E-03 0.3205962503 0.0119110323 240.0500 12 -154.1352061283 0.384E-03 0.3210895972 0.0119327676 288.4210 19 -154.1348925159 0.356E-03 0.3190740195 0.0118778636 293.5799 20 -154.1348575170 0.340E-03 0.3189093001 0.0118715691 313.9185 25 -154.1347165271 0.422E-03 0.3178693928 0.0118542893 315.5270 27 -154.1348725607 0.472E-03 0.3187598960 0.0118816315 320.1060 28 -154.1349313970 0.458E-03 0.3190149396 0.0118941584 327.9021 29 -154.1348677015 0.447E-03 0.3185829568 0.0118854630 384.0490 39 -154.1350398465 0.345E-03 0.3193391119 0.0119228131 399.5950 41 -154.1351110447 0.337E-03 0.3198531632 0.0119323172 433.3730 49 -154.1351240059 0.308E-03 0.3200003292 0.0119323841 435.4800 50 -154.1351552811 0.304E-03 0.3200856186 0.0119409774 439.4630 54 -154.1351041632 0.285E-03 0.3198498118 0.0119282494 451.2380 63 -154.1353123992 0.271E-03 0.3210280107 0.0119662781 484.6662 65 -154.1353210680 0.266E-03 0.3210151561 0.0119691472 493.9820 75 -154.1353756395 0.241E-03 0.3213267623 0.0119795320 501.5002 82 -154.1352964391 0.243E-03 0.3208138686 0.0119682377 502.5631 90 -154.1352330898 0.228E-03 0.3204316904 0.0119583524 520.9928 96 -154.1353411860 0.233E-03 0.3209743037 0.0119804525 523.6782 103 -154.1353363930 0.211E-03 0.3210108738 0.0119776119 528.2320 104 -154.1353234886 0.210E-03 0.3209339451 0.0119752946 544.2898 107 -154.1353356075 0.206E-03 0.3210056631 0.0119776654 547.0414 110 -154.1352540383 0.200E-03 0.3205590027 0.0119624244 554.0910 118 -154.1352065840 0.181E-03 0.3203393458 0.0119526771 564.1460 124 -154.1352406899 0.178E-03 0.3205415813 0.0119585207 568.6380 125 -154.1352440240 0.177E-03 0.3205812050 0.0119583606 581.9700 136 -154.1352822508 0.174E-03 0.3208244099 0.0119643890 589.9628 139 -154.1352935351 0.168E-03 0.3209412487 0.0119648430 593.3600 141 -154.1353230306 0.167E-03 0.3210986262 0.0119707159 598.6746 143 -154.1352969387 0.168E-03 0.3209580751 0.0119658883 604.7030 144 -154.1352901904 0.167E-03 0.3209243417 0.0119645085 621.3840 152 -154.1352625603 0.161E-03 0.3207265416 0.0119610937 624.5900 158 -154.1352559317 0.159E-03 0.3207093363 0.0119591934 626.9351 159 -154.1352492104 0.158E-03 0.3206619309 0.0119582447 635.4369 165 -154.1352962040 0.157E-03 0.3209053212 0.0119672748 640.5010 169 -154.1352853212 0.154E-03 0.3208332944 0.0119657510 644.2161 170 -154.1352656879 0.154E-03 0.3207230156 0.0119621600 649.9170 172 -154.1352576898 0.154E-03 0.3207208953 0.0119594704 683.7290 203 -154.1351672186 0.121E-03 0.3202461028 0.0119402701 706.8070 210 -154.1351342040 0.118E-03 0.3200383827 0.0119349722 709.3290 211 -154.1351385092 0.118E-03 0.3200570318 0.0119358997 716.0083 221 -154.1351554984 0.113E-03 0.3200935347 0.0119405660 719.3610 226 -154.1351260521 0.112E-03 0.3199494826 0.0119344393 720.9670 228 -154.1351356182 0.111E-03 0.3199941423 0.0119364293 723.7041 232 -154.1351318341 0.110E-03 0.3199932828 0.0119351437 736.7982 239 -154.1351432095 0.109E-03 0.3200381529 0.0119376845 753.5709 251 -154.1351187256 0.105E-03 0.3199350195 0.0119321573 755.7883 ========== ================= =========== =============== =============== ================= n_d = 2636368 Using pt2-matching weight in selection # PT2 weight 0.8986204 1.112817 # Total weight 0.8986204 1.166154 .. >>>>> [ RES MEM : 4.746986 GB ] [ VIRT MEM : 11.350658 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2840.945738 s ] [ CPU TIME: 196781.385011 s ] <<<<< .. * Number of generators 1846555 .. >>>>> [ RES MEM : 4.746986 GB ] [ VIRT MEM : 11.350658 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2840.950172 s ] [ CPU TIME: 196781.699484 s ] <<<<< .. * Number of selectors 1846555 * Number of comb teeth 100 * pt2_n_tasks_max 185 Using pt2-matching weight in selection # PT2 weight 0.9160740 1.091615 # Total weight 0.9160740 1.143936 * Correlation ratio 0.9020421884630275 Summary at N_det = 1864194 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.13466794 -154.07493583 # Excit. (au) 0.00000000 0.05973211 # Excit. (eV) 0.00000000 1.62539421 # PT2 -0.05879878 0.00010339 -0.06020164 0.00010259 # rPT2 -0.05812888 0.00010221 -0.05949163 0.00010138 # # E+PT2 -154.19346672 0.00010339 -154.13513746 0.00010259 # E+rPT2 -154.19279682 0.00010221 -154.13442745 0.00010138 # Excit. (au) 0.00000000 0.00014622 0.05832926 0.00014565 # Excit. (eV) 0.00000000 0.00397877 1.58722061 0.00396336 # ============ ============================= ============================= N_det = 1864194 N_states = 2 N_sop = 114412 * State 1 < S^2 > = 2.931533368446531E-010 E = -154.134667938170 Variance = 0.315573608599745 PT norm = 0.107351982199272 PT2 = -5.879878435546734E-002 rPT2 = -5.812888108335096E-002 E+PT2 = -154.193466722525 +/- 1.033910178749968E-004 E+rPT2 = -154.192796819253 +/- 1.022130686717755E-004 * State 2 < S^2 > = 1.001824968288248E-011 E = -154.074935825333 Variance = 0.320068895046241 PT norm = 0.109245737536402 PT2 = -6.020163789994831E-002 rPT2 = -5.949162727077607E-002 E+PT2 = -154.135137463233 +/- 1.025886226913833E-004 E+rPT2 = -154.134427452604 +/- 1.013787052359135E-004 ----- Variational Energy difference (au | eV) Delta E = 5.973211283640012E-002 1.62539421461465 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.832925929191915E-002 1.58722061038611 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.836936664897507E-002 1.58831198758720 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.217699507819 Vee = 149.408622247532 Vecp = 0.000000000000000E+000 T = 154.224589715073 State 2 --------- Vnn = 99.4498196070447 Ven = -556.992312742408 Vee = 149.286098974980 Vecp = 0.000000000000000E+000 T = 154.181458335050 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0643 -154.20150717 -0.0711 -154.20001177 -0.0791 -154.20039980 -0.0926 -154.20190616 -0.1259 -154.20012897 -0.1788 -154.19929953 -0.2397 -154.19885668 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0650 -154.14208994 0.05941722 1.61682563 -0.0718 -154.14120666 0.05880511 1.60016918 -0.0817 -154.14080242 0.05959737 1.62172776 -0.0994 -154.14174881 0.06015735 1.63696554 -0.1339 -154.14177027 0.05835870 1.58802171 -0.1879 -154.14130750 0.05799203 1.57804411 -0.2508 -154.14035282 0.05850385 1.59197160 =========== =================== =================== =================== * Number of unique beta determinants 413639 * Number of unique alpha determinants 413639 .. >>>>> [ RES MEM : 4.443855 GB ] [ VIRT MEM : 11.408661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2929.523665 s ] [ CPU TIME: 202861.737350 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 4495852 * Number of threads for diagonalization 72 * Memory(Gb) 7.184492349624634 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1345175531 0.000086 0.129E-02 -154.0747301799 0.000115 0.122E-02 2 -154.1398077839 0.000004 0.141E-03 -154.0795633490 0.000006 0.135E-03 3 -154.1399435775 0.000001 0.159E-04 -154.0796838996 0.000001 0.197E-04 4 -154.1399699723 0.000000 0.142E-05 -154.0797076339 0.000000 0.145E-05 5 -154.1399738083 0.000000 0.344E-06 -154.0797107501 0.000000 0.324E-06 6 -154.1399745185 0.000000 0.475E-07 -154.0797113241 0.000000 0.451E-07 7 -154.1399746530 0.000000 0.105E-07 -154.0797114302 0.000000 0.693E-08 8 -154.1399746808 0.000000 0.251E-08 -154.0797114482 0.000000 0.136E-08 9 -154.1399746873 0.000000 0.682E-09 -154.0797114516 0.000000 0.294E-09 10 -154.1399746890 0.000000 0.161E-09 -154.0797114524 0.000000 0.716E-10 11 -154.1399746894 0.000000 0.308E-10 -154.0797114526 0.000000 0.159E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 9.278652 GB ] [ VIRT MEM : 16.837170 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3878.284305 s ] [ CPU TIME: 266946.459656 s ] <<<<< .. .. >>>>> [ RES MEM : 4.723125 GB ] [ VIRT MEM : 11.676998 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3878.767943 s ] [ CPU TIME: 266953.189407 s ] <<<<< .. * Energy of state 1 -154.1399746894061 * S^2 of state 1 0.1194191180043864E-09 * Energy of state 2 -154.0797114525630 * S^2 of state 2 0.4517975833249840E-11 * Saved determinants 4495852 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.9160740 1.091615 # Total weight 0.9160740 1.142497 .. >>>>> [ RES MEM : 4.444355 GB ] [ VIRT MEM : 11.400639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3949.136557 s ] [ CPU TIME: 267797.537711 s ] <<<<< .. * Number of generators 4443756 .. >>>>> [ RES MEM : 4.444355 GB ] [ VIRT MEM : 11.400639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3949.146843 s ] [ CPU TIME: 267798.277713 s ] <<<<< .. * Number of selectors 4443756 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.1399746894061 * PT2 Energy denominator -154.0797114525630 .. >>>>> [ RES MEM : 5.961487 GB ] [ VIRT MEM : 12.921040 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3952.864193 s ] [ CPU TIME: 267948.519823 s ] <<<<< .. * Number of generators 4407293 .. >>>>> [ RES MEM : 5.961487 GB ] [ VIRT MEM : 12.921040 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3952.873868 s ] [ CPU TIME: 267948.529418 s ] <<<<< .. * Number of selectors 4407293 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 4692594 * Number of fragmented tasks 7597 * Number of threads for PT2 72 * Memory (Gb) 10.34694338630885 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1939231274 0.188E-02 0.2956909266 0.0103209874 347.8583 4 -154.1945717237 0.121E-02 0.2982037886 0.0104815518 428.6872 5 -154.1945905159 0.887E-03 0.2986393027 0.0104761683 516.2304 7 -154.1948137194 0.839E-03 0.2992227800 0.0105449893 522.4813 8 -154.1944981825 0.777E-03 0.2978474939 0.0104776241 586.8673 10 -154.1943134423 0.649E-03 0.2969537538 0.0104410919 618.0667 11 -154.1944301596 0.580E-03 0.2969529776 0.0104849585 638.1762 13 -154.1944118533 0.509E-03 0.2974374539 0.0104642994 668.2063 15 -154.1945496849 0.470E-03 0.2986449878 0.0104730171 700.6532 17 -154.1943459458 0.436E-03 0.2976582564 0.0104301597 715.7992 18 -154.1945659300 0.461E-03 0.2992807305 0.0104583012 729.2605 19 -154.1944297678 0.457E-03 0.2984167479 0.0104358189 744.7142 20 -154.1943221097 0.447E-03 0.2978658623 0.0104157027 778.1912 23 -154.1939604387 0.425E-03 0.2961987080 0.0103391816 820.8896 26 -154.1942797594 0.429E-03 0.2977734300 0.0104041037 896.1439 28 -154.1942034059 0.419E-03 0.2970446240 0.0103997138 943.2190 29 -154.1941156519 0.413E-03 0.2963894899 0.0103886584 956.2392 30 -154.1941276910 0.399E-03 0.2963969691 0.0103934068 964.4432 32 -154.1940623473 0.365E-03 0.2960471807 0.0103808076 985.2322 34 -154.1940738064 0.341E-03 0.2960022414 0.0103861880 1030.1527 37 -154.1939874817 0.306E-03 0.2956714926 0.0103666307 1038.6032 40 -154.1938231972 0.318E-03 0.2946715025 0.0103391016 1055.1719 41 -154.1938085468 0.310E-03 0.2946523418 0.0103345331 1066.2047 42 -154.1938549769 0.301E-03 0.2949116599 0.0103415799 1092.4760 43 -154.1938567228 0.294E-03 0.2949817210 0.0103402714 1122.8133 47 -154.1938693468 0.263E-03 0.2950763677 0.0103437682 1158.6563 50 -154.1938370866 0.257E-03 0.2948306450 0.0103404919 1163.8027 53 -154.1938428991 0.241E-03 0.2948197211 0.0103439269 1176.7357 55 -154.1938745428 0.235E-03 0.2951707274 0.0103439856 1180.9445 59 -154.1938405325 0.219E-03 0.2948847565 0.0103418483 1212.6448 62 -154.1939033200 0.224E-03 0.2951143848 0.0103578534 1244.8468 63 -154.1938812628 0.221E-03 0.2949455086 0.0103552868 1268.0604 78 -154.1937966189 0.219E-03 0.2942945987 0.0103443289 1285.3837 82 -154.1937234315 0.217E-03 0.2939774458 0.0103281726 1293.7090 84 -154.1937367469 0.212E-03 0.2939830091 0.0103325829 1312.3040 87 -154.1937286883 0.205E-03 0.2939229901 0.0103310961 1324.5032 88 -154.1937390007 0.203E-03 0.2939970048 0.0103324937 1350.9633 97 -154.1937381265 0.193E-03 0.2939242911 0.0103340874 1362.6362 101 -154.1937549430 0.187E-03 0.2939628982 0.0103387500 1393.7786 107 -154.1937351484 0.178E-03 0.2938247869 0.0103362560 1395.4073 109 -154.1937180512 0.177E-03 0.2937118663 0.0103338799 1406.8995 113 -154.1936798526 0.172E-03 0.2934953965 0.0103270923 1409.0969 114 -154.1936547625 0.172E-03 0.2933517081 0.0103224227 1430.9634 115 -154.1936525898 0.171E-03 0.2933416626 0.0103219788 1442.7532 121 -154.1937420138 0.166E-03 0.2938862064 0.0103369024 1449.0542 122 -154.1937676722 0.167E-03 0.2940154028 0.0103420676 1454.0686 123 -154.1937728047 0.166E-03 0.2940455596 0.0103429432 1458.5803 124 -154.1937882568 0.165E-03 0.2941240604 0.0103461793 1468.5819 126 -154.1938007372 0.162E-03 0.2941898166 0.0103489690 1477.5410 128 -154.1937738426 0.161E-03 0.2940442862 0.0103436781 1487.9362 131 -154.1937331901 0.160E-03 0.2937841970 0.0103370703 1504.9608 134 -154.1937282325 0.159E-03 0.2937036106 0.0103379940 1510.4945 135 -154.1937432886 0.158E-03 0.2937708540 0.0103412440 1511.8946 136 -154.1937331566 0.158E-03 0.2937148792 0.0103392444 1513.4547 137 -154.1937319571 0.156E-03 0.2937096817 0.0103390844 1525.2951 138 -154.1937323624 0.155E-03 0.2937246616 0.0103387883 1531.7724 141 -154.1937331409 0.151E-03 0.2936584799 0.0103409424 1541.8696 146 -154.1937317140 0.148E-03 0.2936826513 0.0103397027 1546.0806 148 -154.1937239307 0.147E-03 0.2937117961 0.0103354785 1555.9861 149 -154.1937360343 0.147E-03 0.2937873440 0.0103374332 1569.7552 152 -154.1937663937 0.146E-03 0.2939988087 0.0103419943 1589.4160 155 -154.1937868176 0.145E-03 0.2940382099 0.0103483117 1596.7255 159 -154.1938038666 0.146E-03 0.2940539111 0.0103533625 1604.7127 162 -154.1938269678 0.146E-03 0.2941716605 0.0103579576 1624.5508 165 -154.1938199627 0.143E-03 0.2940886439 0.0103577780 1627.9766 168 -154.1938178832 0.141E-03 0.2940487921 0.0103582532 1632.2401 170 -154.1938067204 0.140E-03 0.2940464522 0.0103543929 1665.6864 171 -154.1938214219 0.140E-03 0.2941115237 0.0103576497 1666.8383 175 -154.1938019140 0.139E-03 0.2939622093 0.0103553041 1667.8994 176 -154.1938039806 0.139E-03 0.2939757928 0.0103555618 1682.8587 181 -154.1938109885 0.135E-03 0.2940266586 0.0103563720 1694.6938 188 -154.1938049170 0.131E-03 0.2940395144 0.0103536241 1696.3747 189 -154.1938241850 0.129E-03 0.2941449716 0.0103573522 1716.0072 190 -154.1938418572 0.130E-03 0.2942444200 0.0103606798 1722.8513 194 -154.1938591350 0.129E-03 0.2943145067 0.0103646837 1728.7126 197 -154.1939148587 0.128E-03 0.2946422392 0.0103743158 1749.4102 201 -154.1939488636 0.127E-03 0.2947925324 0.0103817816 1757.6139 212 -154.1938876698 0.123E-03 0.2944257746 0.0103713251 1762.8040 214 -154.1938831470 0.122E-03 0.2944053778 0.0103703048 1771.4278 218 -154.1938666764 0.120E-03 0.2943303971 0.0103669749 1774.8704 220 -154.1938736150 0.118E-03 0.2943861077 0.0103677318 1784.2626 221 -154.1938796114 0.118E-03 0.2944205473 0.0103688091 1806.8332 227 -154.1938986404 0.117E-03 0.2945213122 0.0103724984 1810.9527 230 -154.1939140881 0.116E-03 0.2946217423 0.0103749320 1817.8766 239 -154.1939289929 0.113E-03 0.2947250440 0.0103773171 1825.0042 242 -154.1939132327 0.112E-03 0.2946541236 0.0103738544 1838.6607 248 -154.1939092270 0.110E-03 0.2946115033 0.0103736742 1859.1546 251 -154.1939020797 0.109E-03 0.2945903888 0.0103717989 1863.7162 255 -154.1939280239 0.108E-03 0.2947392184 0.0103762678 1871.8642 260 -154.1939376350 0.107E-03 0.2947800766 0.0103784193 1882.9352 261 -154.1939375304 0.106E-03 0.2947848856 0.0103782255 1897.9452 272 -154.1939097318 0.104E-03 0.2946145884 0.0103734110 1907.3839 275 -154.1939234035 0.103E-03 0.2946980801 0.0103758175 1909.7947 281 -154.1939135653 0.102E-03 0.2946491321 0.0103738126 1919.1503 287 -154.1939052741 0.989E-04 0.2945711183 0.0103734007 1935.3298 293 -154.1939205602 0.988E-04 0.2946603441 0.0103762673 1957.9141 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 7.337162 GB ] [ VIRT MEM : 14.322163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5928.526751 s ] [ CPU TIME: 405991.196290 s ] <<<<< .. * Number of generators 4407838 .. >>>>> [ RES MEM : 7.337162 GB ] [ VIRT MEM : 14.322163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5928.536402 s ] [ CPU TIME: 405991.205861 s ] <<<<< .. * Number of selectors 4407838 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 4724758 * Number of fragmented tasks 8725 * Number of threads for PT2 72 * Memory (Gb) 10.34697032816708 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1354802440 0.161E-02 0.2992119598 0.0109394076 345.8267 4 -154.1354378350 0.103E-02 0.3005903052 0.0108768199 403.3761 5 -154.1345210378 0.124E-02 0.2955212698 0.0107029669 490.0494 7 -154.1345854904 0.977E-03 0.2953437016 0.0107333212 530.5278 8 -154.1341840297 0.918E-03 0.2933505552 0.0106473987 621.0128 9 -154.1349066660 0.108E-02 0.2978076981 0.0107721259 630.8536 12 -154.1352895186 0.876E-03 0.3002288423 0.0108329925 648.3793 13 -154.1353245108 0.785E-03 0.3007285401 0.0108305063 673.6840 14 -154.1353361035 0.721E-03 0.3004995634 0.0108402589 742.3527 15 -154.1352723208 0.673E-03 0.2999332085 0.0108361611 748.5674 18 -154.1350173280 0.639E-03 0.2987682077 0.0107829079 763.7236 19 -154.1349716311 0.616E-03 0.2987047458 0.0107680302 847.1516 22 -154.1349373557 0.550E-03 0.2983918737 0.0107648206 869.2566 23 -154.1349810787 0.527E-03 0.2987219474 0.0107710367 876.2956 27 -154.1349376950 0.463E-03 0.2984718198 0.0107630121 915.8027 28 -154.1350805599 0.469E-03 0.2991950644 0.0107912219 1054.0146 32 -154.1352913022 0.412E-03 0.3006069905 0.0108229924 1055.5598 34 -154.1354527788 0.426E-03 0.3015061065 0.0108516724 1094.0171 39 -154.1357867749 0.401E-03 0.3033554202 0.0109142042 1120.6702 41 -154.1358407430 0.387E-03 0.3037992051 0.0109197664 1123.1514 42 -154.1358692212 0.379E-03 0.3040048909 0.0109229484 1168.1692 43 -154.1359866500 0.385E-03 0.3047073573 0.0109430454 1175.6536 45 -154.1360030342 0.381E-03 0.3047421127 0.0109473234 1209.3810 47 -154.1359733728 0.361E-03 0.3045838001 0.0109415742 1251.0706 52 -154.1358272652 0.341E-03 0.3037305810 0.0109172364 1255.1831 55 -154.1358014238 0.335E-03 0.3034615162 0.0109174924 1264.9156 59 -154.1357279524 0.320E-03 0.3028789466 0.0109090921 1266.2083 60 -154.1357143467 0.314E-03 0.3027686352 0.0109076784 1285.0110 63 -154.1356755896 0.301E-03 0.3025453931 0.0108997491 1320.2075 67 -154.1357535981 0.293E-03 0.3030194815 0.0109132165 1328.0515 68 -154.1356714626 0.300E-03 0.3025547910 0.0108982998 1344.2927 78 -154.1357800369 0.275E-03 0.3031632899 0.0109190863 1366.8636 84 -154.1357505688 0.273E-03 0.3030394536 0.0109115561 1374.4212 86 -154.1357415996 0.267E-03 0.3030237900 0.0109087482 1380.7114 91 -154.1357087202 0.258E-03 0.3028089579 0.0109033850 1407.5716 92 -154.1357201152 0.255E-03 0.3028496452 0.0109062340 1418.0596 96 -154.1355950503 0.253E-03 0.3022160346 0.0108811313 1437.5223 97 -154.1355763072 0.251E-03 0.3021065032 0.0108778915 1453.1377 104 -154.1356181398 0.232E-03 0.3022178945 0.0108900267 1466.1426 105 -154.1355999091 0.231E-03 0.3020703440 0.0108879757 1500.0596 114 -154.1355923271 0.210E-03 0.3020303785 0.0108867499 1505.4086 115 -154.1355915352 0.208E-03 0.3020334519 0.0108861130 1513.2214 118 -154.1355391320 0.206E-03 0.3017548288 0.0108760953 1514.3933 120 -154.1355411702 0.203E-03 0.3017019696 0.0108785477 1528.1309 123 -154.1355830354 0.200E-03 0.3018790731 0.0108878787 1551.1388 125 -154.1355924436 0.197E-03 0.3019381391 0.0108894978 1556.6805 127 -154.1356201387 0.196E-03 0.3020776363 0.0108951128 1575.4522 134 -154.1355856523 0.186E-03 0.3018516386 0.0108896895 1595.2436 137 -154.1355762779 0.183E-03 0.3018177262 0.0108872748 1597.3079 138 -154.1356189702 0.187E-03 0.3020464146 0.0108952555 1614.5563 143 -154.1355511271 0.181E-03 0.3016601331 0.0108830130 1632.7310 144 -154.1355360601 0.180E-03 0.3015831286 0.0108800973 1649.1956 148 -154.1355451817 0.175E-03 0.3016246219 0.0108819131 1667.3498 154 -154.1355746954 0.173E-03 0.3017479822 0.0108891317 1669.1218 155 -154.1355613059 0.173E-03 0.3016787713 0.0108865395 1684.2607 158 -154.1355770576 0.170E-03 0.3017710315 0.0108893662 1690.3410 159 -154.1355924901 0.170E-03 0.3018681071 0.0108919538 1694.9466 160 -154.1355695824 0.170E-03 0.3017512128 0.0108873393 1700.3397 163 -154.1356270588 0.169E-03 0.3020430722 0.0108988186 1706.7431 166 -154.1356189482 0.166E-03 0.3020093420 0.0108971353 1707.7986 168 -154.1355756337 0.167E-03 0.3017781367 0.0108887933 1714.8885 169 -154.1355717327 0.166E-03 0.3017365891 0.0108887409 1736.3860 170 -154.1355284048 0.165E-03 0.3015091130 0.0108801194 1756.1836 176 -154.1354980317 0.162E-03 0.3013042260 0.0108754534 1767.5146 177 -154.1354970059 0.161E-03 0.3012857874 0.0108756575 1768.8457 180 -154.1354914525 0.160E-03 0.3012436793 0.0108750796 1771.0725 181 -154.1354902392 0.159E-03 0.3012285440 0.0108751205 1772.6546 184 -154.1354710391 0.157E-03 0.3011344186 0.0108712246 1784.1892 187 -154.1354352085 0.155E-03 0.3009364051 0.0108645584 1787.8485 188 -154.1354343455 0.155E-03 0.3009104080 0.0108650345 1800.4069 191 -154.1354128075 0.154E-03 0.3008135125 0.0108605063 1803.4013 192 -154.1354049175 0.153E-03 0.3008047062 0.0108580092 1818.6136 194 -154.1353955133 0.152E-03 0.3007505948 0.0108564015 1821.8489 197 -154.1353883698 0.151E-03 0.3006646838 0.0108565127 1851.1037 205 -154.1353322359 0.145E-03 0.3003863421 0.0108448466 1856.3455 207 -154.1353440762 0.144E-03 0.3004258920 0.0108477922 1865.1477 210 -154.1353378179 0.142E-03 0.3003966818 0.0108464222 1872.5552 217 -154.1353557123 0.141E-03 0.3005083828 0.0108490271 1884.2546 218 -154.1353494922 0.140E-03 0.3004663722 0.0108480480 1888.6111 221 -154.1353487801 0.135E-03 0.3004688246 0.0108475302 1915.3745 228 -154.1353822209 0.135E-03 0.3006404142 0.0108542081 1917.1746 231 -154.1353867809 0.135E-03 0.3006761225 0.0108547072 1934.8919 241 -154.1353615157 0.132E-03 0.3005628793 0.0108492263 1946.7425 242 -154.1353475594 0.132E-03 0.3004852304 0.0108466229 1975.2433 255 -154.1353657094 0.126E-03 0.3005720335 0.0108505935 1991.7316 261 -154.1354049561 0.123E-03 0.3007752720 0.0108583035 1993.0951 264 -154.1354209322 0.123E-03 0.3008869343 0.0108606042 2021.9977 276 -154.1354562710 0.119E-03 0.3011330507 0.0108657085 2028.7438 278 -154.1354465639 0.118E-03 0.3010893357 0.0108636787 2034.2424 286 -154.1354723810 0.115E-03 0.3012348817 0.0108686509 2044.9746 287 -154.1354741201 0.114E-03 0.3012360801 0.0108692609 2050.5596 288 -154.1354670933 0.114E-03 0.3012051288 0.0108677533 2052.5739 290 -154.1354590413 0.114E-03 0.3011596295 0.0108662900 2059.7717 293 -154.1354736691 0.114E-03 0.3012444271 0.0108688056 2064.6197 294 -154.1354841040 0.114E-03 0.3013066246 0.0108705642 2071.9758 300 -154.1354677708 0.113E-03 0.3012038710 0.0108676874 2076.3547 303 -154.1354687059 0.112E-03 0.3012078345 0.0108679491 2098.1742 310 -154.1354868344 0.111E-03 0.3012577643 0.0108728101 2103.9878 311 -154.1354818920 0.111E-03 0.3012368214 0.0108717314 2119.1656 319 -154.1354404498 0.110E-03 0.3009972153 0.0108643748 2125.0379 328 -154.1354116202 0.108E-03 0.3008519264 0.0108587450 2135.4388 329 -154.1354165931 0.108E-03 0.3008746235 0.0108597553 2148.2637 338 -154.1354206813 0.106E-03 0.3008881486 0.0108606571 2160.7050 343 -154.1354281708 0.105E-03 0.3009267097 0.0108620149 2178.3829 ========== ================= =========== =============== =============== ================= n_d = 6358094 Using pt2-matching weight in selection # PT2 weight 0.9160740 1.091615 # Total weight 0.9160740 1.142497 .. >>>>> [ RES MEM : 6.663132 GB ] [ VIRT MEM : 13.302654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8126.805136 s ] [ CPU TIME: 559536.195717 s ] <<<<< .. * Number of generators 4443756 .. >>>>> [ RES MEM : 6.663132 GB ] [ VIRT MEM : 13.302654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8126.814581 s ] [ CPU TIME: 559536.205086 s ] <<<<< .. * Number of selectors 4443756 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 0.8751628 1.142645 # Total weight 0.8751628 1.195905 * Correlation ratio 0.9101264911170692 Summary at N_det = 4495852 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.13997469 -154.07971145 # Excit. (au) 0.00000000 0.06026324 # Excit. (eV) 0.00000000 1.63984684 # PT2 -0.05393570 0.00009764 -0.05572192 0.00010421 # rPT2 -0.05338191 0.00009663 -0.05512312 0.00010309 # # E+PT2 -154.19391039 0.00009764 -154.13543337 0.00010421 # E+rPT2 -154.19335660 0.00009663 -154.13483457 0.00010309 # Excit. (au) 0.00000000 0.00013808 0.05847701 0.00014280 # Excit. (eV) 0.00000000 0.00375730 1.59124123 0.00388590 # ============ ============================= ============================= N_det = 4495852 N_states = 2 N_sop = 206229 * State 1 < S^2 > = 1.194191180043864E-010 E = -154.139974689406 Variance = 0.294609876884529 PT norm = 0.101853771954363 PT2 = -5.393569993537520E-002 rPT2 = -5.338190585548874E-002 E+PT2 = -154.193910389341 +/- 9.763589540649581E-005 E+rPT2 = -154.193356595262 +/- 9.663340205004882E-005 * State 2 < S^2 > = 4.517975833249840E-012 E = -154.079711452563 Variance = 0.300948717135882 PT norm = 0.104225974007583 PT2 = -5.572192237413600E-002 rPT2 = -5.512311699641712E-002 E+PT2 = -154.135433374937 +/- 1.042123633050286E-004 E+rPT2 = -154.134834569559 +/- 1.030924643332585E-004 ----- Variational Energy difference (au | eV) Delta E = 6.026323684307044E-002 1.63984684062588 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.847701440430964E-002 1.59124123335515 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.852202570216036E-002 1.59246605363431 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.228103371132 Vee = 149.400678704003 Vecp = 0.000000000000000E+000 T = 154.237630370679 State 2 --------- Vnn = 99.4498196070447 Ven = -556.991888936268 Vee = 149.272227805433 Vecp = 0.000000000000000E+000 T = 154.190130071228 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0581 -154.19965153 -0.0643 -154.20068139 -0.0711 -154.20007157 -0.0791 -154.20032208 -0.0926 -154.20150289 -0.1259 -154.20019924 -0.1788 -154.19943952 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0595 -154.13997169 0.05967984 1.62397191 -0.0650 -154.14113790 0.05954350 1.62026175 -0.0718 -154.14098888 0.05908269 1.60772258 -0.0817 -154.14078470 0.05953738 1.62009523 -0.0994 -154.14155452 0.05994838 1.63127907 -0.1339 -154.14166054 0.05853870 1.59291990 -0.1879 -154.14129072 0.05814880 1.58230993 =========== =================== =================== =================== * Number of unique beta determinants 806387 * Number of unique alpha determinants 806387 .. >>>>> [ RES MEM : 7.593876 GB ] [ VIRT MEM : 15.258430 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8557.577019 s ] [ CPU TIME: 589338.738368 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 10833082 * Number of threads for diagonalization 72 * Memory(Gb) 16.74918653070927 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1395791577 0.000142 0.136E-02 -154.0793196502 0.000130 0.136E-02 2 -154.1454631665 0.000006 0.154E-03 -154.0851034571 0.000006 0.175E-03 3 -154.1456182303 0.000001 0.166E-04 -154.0852535645 0.000001 0.226E-04 4 -154.1456438231 0.000000 0.131E-05 -154.0852819919 0.000000 0.154E-05 5 -154.1456469083 0.000000 0.296E-06 -154.0852857582 0.000000 0.570E-06 6 -154.1456475382 0.000000 0.464E-07 -154.0852867645 0.000000 0.110E-06 7 -154.1456476776 0.000000 0.102E-07 -154.0852870136 0.000000 0.195E-07 8 -154.1456477086 0.000000 0.240E-08 -154.0852870613 0.000000 0.370E-08 9 -154.1456477157 0.000000 0.602E-09 -154.0852870712 0.000000 0.802E-09 10 -154.1456477174 0.000000 0.138E-09 -154.0852870734 0.000000 0.204E-09 11 -154.1456477177 0.000000 0.323E-10 -154.0852870740 0.000000 0.558E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 19.409031 GB ] [ VIRT MEM : 28.527611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13308.231676 s ] [ CPU TIME: 913393.791326 s ] <<<<< .. .. >>>>> [ RES MEM : 8.432102 GB ] [ VIRT MEM : 16.097420 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13309.356569 s ] [ CPU TIME: 913401.205267 s ] <<<<< .. * Energy of state 1 -154.1456477177234 * S^2 of state 1 0.1114166517661547E-09 * Energy of state 2 -154.0852870739830 * S^2 of state 2 0.3198039129909874E-10 * Saved determinants 10833082 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.8751628 1.142645 # Total weight 0.8751628 1.194476 .. >>>>> [ RES MEM : 7.749352 GB ] [ VIRT MEM : 15.410248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13477.980487 s ] [ CPU TIME: 915283.859920 s ] <<<<< .. * Number of generators 10706668 .. >>>>> [ RES MEM : 7.749352 GB ] [ VIRT MEM : 15.410248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13478.004822 s ] [ CPU TIME: 915285.608309 s ] <<<<< .. * Number of selectors 10706668 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.1456477177234 * PT2 Energy denominator -154.0852870739830 .. >>>>> [ RES MEM : 11.405865 GB ] [ VIRT MEM : 19.073837 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13487.368240 s ] [ CPU TIME: 915624.208470 s ] <<<<< .. * Number of generators 10618767 .. >>>>> [ RES MEM : 11.405865 GB ] [ VIRT MEM : 19.073837 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13487.391173 s ] [ CPU TIME: 915624.231294 s ] <<<<< .. * Number of selectors 10618767 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 10905773 * Number of fragmented tasks 7712 * Number of threads for PT2 72 * Memory (Gb) 11.98947655443102 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1952573588 0.139E-02 0.2773503931 0.0093277930 579.2367 4 -154.1946612304 0.110E-02 0.2727874455 0.0092555817 752.9025 5 -154.1945232343 0.924E-03 0.2712874865 0.0092547504 830.8932 6 -154.1957792659 0.152E-02 0.2778606817 0.0094980747 898.8134 7 -154.1957748637 0.127E-02 0.2783333257 0.0094810862 980.2244 8 -154.1953339031 0.118E-02 0.2755551806 0.0094079689 1064.4392 9 -154.1953388066 0.104E-02 0.2752929728 0.0094168828 1129.4075 10 -154.1951589121 0.942E-03 0.2743197182 0.0093818882 1133.0343 11 -154.1951299104 0.866E-03 0.2743757686 0.0093680008 1177.9314 12 -154.1951176763 0.819E-03 0.2745785641 0.0093585209 1228.8873 14 -154.1947325429 0.736E-03 0.2725772035 0.0092857005 1290.9105 15 -154.1945843679 0.679E-03 0.2715481800 0.0092658096 1345.5125 18 -154.1950430593 0.613E-03 0.2744691342 0.0093372296 1378.1687 19 -154.1949385351 0.589E-03 0.2738720071 0.0093175488 1471.5444 20 -154.1950744032 0.575E-03 0.2745609786 0.0093453691 1522.6995 23 -154.1949812608 0.511E-03 0.2743609805 0.0093168906 1590.0035 24 -154.1950013590 0.490E-03 0.2744632796 0.0093195729 1594.3929 25 -154.1948967343 0.441E-03 0.2739021398 0.0092996699 1608.0094 27 -154.1948219621 0.412E-03 0.2733720671 0.0092902011 1683.7260 28 -154.1946869069 0.418E-03 0.2726624576 0.0092642998 1783.1604 29 -154.1946405941 0.406E-03 0.2722890923 0.0092598861 1805.6811 30 -154.1946687600 0.393E-03 0.2724286593 0.0092652990 1871.8248 31 -154.1947699963 0.376E-03 0.2728656240 0.0092884822 1894.5994 32 -154.1947652981 0.364E-03 0.2728384560 0.0092869845 1945.3380 33 -154.1947731646 0.353E-03 0.2730191218 0.0092843335 1967.3951 34 -154.1947060042 0.333E-03 0.2727448497 0.0092689811 2030.6045 40 -154.1948966371 0.329E-03 0.2738254498 0.0093053116 2062.6082 41 -154.1949029040 0.320E-03 0.2739491100 0.0093048573 2110.2034 42 -154.1949391220 0.319E-03 0.2741606660 0.0093106557 2142.4405 43 -154.1949705453 0.313E-03 0.2743771091 0.0093157264 2209.0090 45 -154.1949917844 0.302E-03 0.2745925675 0.0093169445 2224.3613 46 -154.1949846458 0.296E-03 0.2744880504 0.0093188876 2227.2250 47 -154.1949472050 0.294E-03 0.2742449376 0.0093129860 2233.1520 48 -154.1949165479 0.290E-03 0.2740182156 0.0093087802 2241.0014 49 -154.1948780325 0.293E-03 0.2738360326 0.0093004938 2251.5365 50 -154.1948458826 0.288E-03 0.2735682135 0.0092970721 2285.8375 51 -154.1948084777 0.285E-03 0.2733728455 0.0092897672 2321.8271 52 -154.1947263573 0.292E-03 0.2728762161 0.0092755103 2339.3134 53 -154.1947690597 0.288E-03 0.2730174793 0.0092867758 2343.9230 54 -154.1947183306 0.287E-03 0.2726925849 0.0092786884 2359.2627 55 -154.1946921625 0.283E-03 0.2725627019 0.0092730285 2382.1082 58 -154.1947338990 0.275E-03 0.2728262529 0.0092791514 2392.7579 61 -154.1947791269 0.262E-03 0.2731330655 0.0092862735 2415.1729 62 -154.1947490892 0.259E-03 0.2729736219 0.0092803193 2495.2233 71 -154.1946872013 0.236E-03 0.2725406969 0.0092719245 2498.7371 74 -154.1945985108 0.235E-03 0.2720292575 0.0092560644 2528.7669 76 -154.1946016343 0.229E-03 0.2720692014 0.0092558373 2536.5289 77 -154.1946499714 0.230E-03 0.2723392203 0.0092643714 2552.2734 78 -154.1946882914 0.230E-03 0.2725082997 0.0092725627 2589.3393 80 -154.1947201864 0.226E-03 0.2726933607 0.0092782335 2605.1180 84 -154.1947271701 0.216E-03 0.2726815561 0.0092812471 2628.8655 86 -154.1946820518 0.213E-03 0.2724831229 0.0092713969 2646.0572 87 -154.1946828705 0.211E-03 0.2724727330 0.0092719961 2675.7974 89 -154.1946972912 0.208E-03 0.2725120306 0.0092758927 2694.5747 91 -154.1946984314 0.203E-03 0.2724988001 0.0092767557 2707.3483 93 -154.1947120453 0.201E-03 0.2725381552 0.0092805964 2724.8216 96 -154.1947304715 0.197E-03 0.2726556756 0.0092835571 2746.4024 97 -154.1947318801 0.195E-03 0.2726617757 0.0092836127 2772.2968 103 -154.1947334131 0.183E-03 0.2726828897 0.0092837782 2792.2204 104 -154.1946823029 0.178E-03 0.2723690433 0.0092751427 2824.0201 107 -154.1946205017 0.177E-03 0.2720202634 0.0092637608 2825.1837 108 -154.1946102032 0.176E-03 0.2719458751 0.0092622752 2829.1930 109 -154.1946307215 0.172E-03 0.2720287632 0.0092669962 2843.5569 110 -154.1946315594 0.171E-03 0.2720050393 0.0092679297 2861.4949 112 -154.1946347349 0.171E-03 0.2720041918 0.0092691020 2863.3657 114 -154.1946083847 0.170E-03 0.2718698583 0.0092639749 2884.6579 115 -154.1945725243 0.166E-03 0.2716670486 0.0092573212 2894.9748 117 -154.1945764696 0.164E-03 0.2717139668 0.0092571879 2898.2752 118 -154.1945803077 0.162E-03 0.2717485982 0.0092576684 2900.0210 119 -154.1945790217 0.161E-03 0.2717265667 0.0092578574 2901.8481 120 -154.1945884049 0.160E-03 0.2717772048 0.0092595583 2944.2210 123 -154.1945907094 0.157E-03 0.2717545988 0.0092608729 2949.8715 124 -154.1945652084 0.158E-03 0.2715968726 0.0092566195 2968.7955 125 -154.1945521520 0.157E-03 0.2715131561 0.0092545325 2994.0884 127 -154.1945798211 0.157E-03 0.2716346471 0.0092604685 3047.4028 134 -154.1945748755 0.148E-03 0.2716593155 0.0092578454 3054.9592 136 -154.1946299057 0.153E-03 0.2719629478 0.0092679809 3068.8405 137 -154.1946498305 0.154E-03 0.2720636987 0.0092719494 3087.7987 139 -154.1946447075 0.152E-03 0.2720173928 0.0092714593 3099.6615 141 -154.1946681231 0.152E-03 0.2721418062 0.0092756732 3126.1474 146 -154.1946053727 0.149E-03 0.2718253689 0.0092630954 3155.7681 147 -154.1946045018 0.148E-03 0.2718249429 0.0092627602 3170.2744 150 -154.1946141970 0.148E-03 0.2718855119 0.0092643062 3176.2584 152 -154.1946100693 0.146E-03 0.2718731781 0.0092632855 3218.9712 153 -154.1946023592 0.146E-03 0.2718421774 0.0092615756 3236.2371 154 -154.1945897141 0.145E-03 0.2717536716 0.0092597873 3246.7501 156 -154.1945893988 0.146E-03 0.2717607387 0.0092594559 3250.6033 157 -154.1945939081 0.145E-03 0.2717511284 0.0092613672 3252.2946 159 -154.1945925665 0.144E-03 0.2717327036 0.0092616703 3290.0599 163 -154.1946039735 0.141E-03 0.2718232760 0.0092630187 3307.9355 168 -154.1946076934 0.137E-03 0.2718275235 0.0092641091 3324.5165 169 -154.1946054141 0.136E-03 0.2718205156 0.0092634959 3357.6453 171 -154.1945985364 0.134E-03 0.2718148491 0.0092612292 3359.6987 172 -154.1945971442 0.133E-03 0.2717921517 0.0092613814 3371.3499 173 -154.1945968565 0.132E-03 0.2717959498 0.0092612226 3403.0763 177 -154.1945655489 0.133E-03 0.2716097937 0.0092556729 3411.6198 182 -154.1945928723 0.131E-03 0.2717348471 0.0092614886 3458.6357 188 -154.1945831115 0.129E-03 0.2716495552 0.0092605711 3471.1294 189 -154.1945941232 0.128E-03 0.2717386994 0.0092619100 3484.1395 193 -154.1945818352 0.126E-03 0.2716463743 0.0092602366 3510.3053 194 -154.1945701530 0.126E-03 0.2715825443 0.0092580410 3530.3495 199 -154.1945761633 0.124E-03 0.2716647131 0.0092579214 3538.8794 201 -154.1945964083 0.124E-03 0.2717895031 0.0092612781 3556.1083 203 -154.1945936892 0.123E-03 0.2717782538 0.0092606163 3566.3747 205 -154.1945738453 0.122E-03 0.2716809412 0.0092565764 3578.0388 207 -154.1945628285 0.122E-03 0.2716251185 0.0092544390 3586.6307 208 -154.1945565800 0.122E-03 0.2715916485 0.0092532743 3591.2652 210 -154.1945503576 0.121E-03 0.2715627680 0.0092519177 3594.4720 213 -154.1945308681 0.119E-03 0.2714400879 0.0092489246 3611.0854 214 -154.1945273148 0.119E-03 0.2714125129 0.0092484440 3624.4490 215 -154.1945112459 0.119E-03 0.2713350763 0.0092452036 3640.4527 217 -154.1945011549 0.118E-03 0.2712549239 0.0092440222 3643.7459 220 -154.1944918757 0.117E-03 0.2711953936 0.0092424216 3661.3581 226 -154.1944971463 0.114E-03 0.2711835378 0.0092444873 3686.6804 227 -154.1944966767 0.114E-03 0.2711896380 0.0092442426 3702.1005 228 -154.1944954405 0.113E-03 0.2711947645 0.0092437547 3711.7832 230 -154.1944770586 0.113E-03 0.2710961814 0.0092402349 3722.2809 236 -154.1945391573 0.114E-03 0.2714181162 0.0092525615 3726.4001 239 -154.1945413859 0.115E-03 0.2714223174 0.0092531385 3753.7241 242 -154.1945522692 0.114E-03 0.2714917885 0.0092548290 3770.7978 247 -154.1945674078 0.113E-03 0.2715818774 0.0092574345 3807.4534 250 -154.1945835774 0.113E-03 0.2716833863 0.0092601413 3821.4544 254 -154.1945806579 0.112E-03 0.2716490063 0.0092601373 3827.5190 258 -154.1945725787 0.110E-03 0.2716537098 0.0092574385 3848.7448 263 -154.1945687616 0.109E-03 0.2716827777 0.0092551944 3860.1719 264 -154.1945599016 0.109E-03 0.2716323363 0.0092536257 3875.2306 270 -154.1945693389 0.108E-03 0.2717026832 0.0092547555 3884.9243 271 -154.1945575352 0.108E-03 0.2716495407 0.0092521973 3903.1530 275 -154.1945596520 0.108E-03 0.2716454204 0.0092530572 3916.2174 277 -154.1945589538 0.107E-03 0.2716416023 0.0092529118 3925.1470 281 -154.1945495694 0.107E-03 0.2715821982 0.0092513561 3940.3832 283 -154.1945483608 0.106E-03 0.2715922402 0.0092507072 3941.8555 284 -154.1945557042 0.106E-03 0.2716345886 0.0092520363 3966.5694 288 -154.1945635305 0.105E-03 0.2716756673 0.0092536439 3968.6166 294 -154.1945529698 0.102E-03 0.2716205577 0.0092515958 3991.9928 299 -154.1945322886 0.101E-03 0.2714907459 0.0092481896 4013.5594 302 -154.1945454061 0.101E-03 0.2715709734 0.0092504222 4028.0839 306 -154.1945285840 0.989E-04 0.2715094316 0.0092464663 4046.7476 310 -154.1945441730 0.985E-04 0.2715957333 0.0092494249 4067.5624 311 -154.1945437249 0.981E-04 0.2715929007 0.0092493846 4085.6403 317 -154.1945608714 0.967E-04 0.2717035928 0.0092519828 4096.7774 318 -154.1945594802 0.964E-04 0.2716955102 0.0092517322 4128.5717 340 -154.1945746272 0.943E-04 0.2717481626 0.0092551537 4131.1864 342 -154.1945701276 0.943E-04 0.2717278143 0.0092541658 4145.9987 343 -154.1945700672 0.940E-04 0.2717282435 0.0092541275 4148.1666 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 11.484238 GB ] [ VIRT MEM : 18.483040 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17675.536126 s ] [ CPU TIME: 1203835.274560 s ] <<<<< .. * Number of generators 10622117 .. >>>>> [ RES MEM : 11.484238 GB ] [ VIRT MEM : 18.483040 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17675.559280 s ] [ CPU TIME: 1203835.297605 s ] <<<<< .. * Number of selectors 10622117 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 10942328 * Number of fragmented tasks 8847 * Number of threads for PT2 72 * Memory (Gb) 11.98964216034859 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1374182057 0.600E-03 0.2875440217 0.0099433164 628.2858 4 -154.1375355200 0.393E-03 0.2880613042 0.0099723575 735.1359 5 -154.1372087450 0.459E-03 0.2861330528 0.0099168852 880.8956 6 -154.1369416627 0.470E-03 0.2852259697 0.0098533774 922.3017 7 -154.1371369959 0.430E-03 0.2859468825 0.0099044060 994.5877 8 -154.1367988457 0.504E-03 0.2840845605 0.0098388406 1101.6154 9 -154.1368103474 0.430E-03 0.2840933275 0.0098413205 1157.1209 10 -154.1361021188 0.802E-03 0.2799605398 0.0097127118 1237.6899 12 -154.1358627062 0.687E-03 0.2783648062 0.0096813407 1246.1396 13 -154.1361117253 0.653E-03 0.2795617155 0.0097362950 1269.9796 14 -154.1363898782 0.667E-03 0.2810761434 0.0097894805 1376.8166 15 -154.1364763268 0.626E-03 0.2816410169 0.0098034429 1425.0616 18 -154.1365039100 0.537E-03 0.2814775123 0.0098151703 1475.9807 19 -154.1365316508 0.508E-03 0.2817488826 0.0098156299 1563.7352 20 -154.1363411851 0.519E-03 0.2806402707 0.0097812987 1626.2347 22 -154.1363265867 0.470E-03 0.2807755268 0.0097697183 1642.2776 23 -154.1363112949 0.449E-03 0.2807497341 0.0097648280 1647.4698 24 -154.1363438805 0.431E-03 0.2807422849 0.0097778170 1702.1679 26 -154.1365489940 0.419E-03 0.2817542968 0.0098197038 1706.6086 27 -154.1364736130 0.410E-03 0.2813347717 0.0098050810 1800.9937 28 -154.1364045701 0.392E-03 0.2809304531 0.0097931616 1847.2596 29 -154.1364151160 0.379E-03 0.2809641738 0.0097957751 1880.9478 30 -154.1362754706 0.392E-03 0.2803035803 0.0097667602 2051.5890 33 -154.1361867581 0.360E-03 0.2795948162 0.0097570973 2055.9007 34 -154.1361545290 0.351E-03 0.2794673308 0.0097496231 2130.2222 35 -154.1360614523 0.354E-03 0.2788651380 0.0097351251 2146.6197 40 -154.1361681414 0.318E-03 0.2793909450 0.0097557410 2247.6107 42 -154.1362536852 0.316E-03 0.2798323986 0.0097723171 2274.5581 43 -154.1362729110 0.312E-03 0.2798743019 0.0097778660 2341.3976 47 -154.1362462735 0.285E-03 0.2795492601 0.0097790950 2391.9083 48 -154.1361873486 0.286E-03 0.2792033451 0.0097684411 2419.2452 50 -154.1361069580 0.290E-03 0.2787846926 0.0097533187 2488.4576 53 -154.1359648223 0.273E-03 0.2779040716 0.0097291365 2492.9346 54 -154.1359371974 0.269E-03 0.2778610115 0.0097207335 2517.4002 56 -154.1359387177 0.264E-03 0.2779626104 0.0097186018 2550.0475 58 -154.1359787971 0.259E-03 0.2781285325 0.0097276489 2561.4291 62 -154.1359535073 0.249E-03 0.2780381843 0.0097214231 2597.0898 63 -154.1358924008 0.253E-03 0.2777664541 0.0097083416 2606.6408 71 -154.1358764224 0.232E-03 0.2776424649 0.0097070441 2637.7804 74 -154.1358330556 0.224E-03 0.2774040569 0.0096982187 2664.7049 76 -154.1358671549 0.216E-03 0.2775801355 0.0097053779 2688.1908 78 -154.1359640176 0.225E-03 0.2781465860 0.0097224354 2723.7058 80 -154.1359432531 0.225E-03 0.2780150865 0.0097188508 2744.6433 82 -154.1359136236 0.217E-03 0.2778607272 0.0097128165 2781.2996 85 -154.1359168023 0.210E-03 0.2777951100 0.0097158170 2785.5469 86 -154.1359291066 0.205E-03 0.2779469429 0.0097155781 2786.7766 87 -154.1359130845 0.203E-03 0.2778908336 0.0097119001 2803.4317 89 -154.1358874806 0.200E-03 0.2777601103 0.0097066549 2822.7258 90 -154.1358820687 0.198E-03 0.2777298064 0.0097057718 2838.9070 91 -154.1359031642 0.197E-03 0.2778355838 0.0097100662 2859.1037 93 -154.1359248782 0.195E-03 0.2779347221 0.0097146640 2883.5924 97 -154.1358976651 0.190E-03 0.2778275897 0.0097087262 2934.0126 103 -154.1359497604 0.182E-03 0.2782097589 0.0097156503 2967.0992 106 -154.1359427375 0.181E-03 0.2781271495 0.0097158206 2973.4597 107 -154.1359441956 0.180E-03 0.2781505145 0.0097156904 2988.1217 109 -154.1359008925 0.172E-03 0.2779010824 0.0097076200 2992.3386 110 -154.1359112477 0.171E-03 0.2779876178 0.0097087450 3007.1887 111 -154.1359491521 0.173E-03 0.2782024347 0.0097156917 3029.6416 112 -154.1359199451 0.174E-03 0.2780400378 0.0097102190 3051.8716 114 -154.1359156754 0.172E-03 0.2779822248 0.0097104222 3059.0468 118 -154.1359299002 0.173E-03 0.2780221145 0.0097146214 3068.7466 119 -154.1359216373 0.172E-03 0.2779801763 0.0097127726 3093.2234 120 -154.1359136509 0.171E-03 0.2779320940 0.0097113403 3112.8082 122 -154.1359116154 0.168E-03 0.2779309346 0.0097104477 3148.2446 124 -154.1359243329 0.168E-03 0.2780455729 0.0097114910 3159.1981 125 -154.1359202606 0.166E-03 0.2780764200 0.0097091628 3192.1695 127 -154.1359552341 0.166E-03 0.2782323037 0.0097168336 3194.5379 128 -154.1359373801 0.165E-03 0.2781330317 0.0097135563 3213.2015 132 -154.1359251355 0.162E-03 0.2780203424 0.0097124058 3231.3826 135 -154.1359045465 0.160E-03 0.2779178254 0.0097081206 3237.1587 136 -154.1358817497 0.161E-03 0.2777914380 0.0097039647 3270.0804 138 -154.1358997886 0.158E-03 0.2778819808 0.0097074377 3303.7474 140 -154.1359120130 0.159E-03 0.2779573206 0.0097093243 3308.7577 143 -154.1358756652 0.156E-03 0.2777853255 0.0097016049 3316.3346 144 -154.1358831262 0.155E-03 0.2778381358 0.0097027839 3345.6128 147 -154.1358471038 0.153E-03 0.2776006511 0.0096972073 3352.3493 150 -154.1358509241 0.152E-03 0.2776411447 0.0096972469 3354.8085 151 -154.1358446681 0.152E-03 0.2776189948 0.0096957637 3413.3875 153 -154.1358524536 0.150E-03 0.2776764790 0.0096969213 3437.0646 156 -154.1358543757 0.148E-03 0.2776911248 0.0096970422 3448.3526 158 -154.1358412723 0.147E-03 0.2776118121 0.0096946740 3474.6259 159 -154.1358282655 0.147E-03 0.2775407698 0.0096921920 3518.4502 165 -154.1358671964 0.144E-03 0.2776998157 0.0097011900 3530.7648 169 -154.1358570751 0.143E-03 0.2776559233 0.0096991750 3541.2196 170 -154.1358705534 0.143E-03 0.2777457274 0.0097014229 3545.0218 171 -154.1358590115 0.143E-03 0.2776789691 0.0096992962 3557.5486 172 -154.1358458226 0.143E-03 0.2776151767 0.0096965745 3599.0463 176 -154.1358342539 0.140E-03 0.2775501223 0.0096945500 3600.5174 177 -154.1358560904 0.141E-03 0.2776722208 0.0096985898 3616.3407 181 -154.1358485649 0.137E-03 0.2776158046 0.0096977074 3644.6216 182 -154.1358357464 0.137E-03 0.2775408200 0.0096954102 3663.1544 188 -154.1357984403 0.136E-03 0.2773281017 0.0096886146 3669.2215 189 -154.1358045039 0.135E-03 0.2773743067 0.0096894154 3687.5043 190 -154.1358091841 0.136E-03 0.2773792332 0.0096910482 3696.8458 191 -154.1358218496 0.136E-03 0.2774409513 0.0096936957 3737.4122 197 -154.1358357582 0.134E-03 0.2774736394 0.0096974269 3747.4943 198 -154.1358407156 0.133E-03 0.2774944622 0.0096985079 3770.1427 201 -154.1358168082 0.131E-03 0.2773589837 0.0096940831 3782.0986 203 -154.1358236530 0.131E-03 0.2773848127 0.0096955851 3797.6025 207 -154.1358104715 0.128E-03 0.2772929153 0.0096938123 3832.4353 215 -154.1357842022 0.129E-03 0.2771802498 0.0096882417 3854.1728 218 -154.1358003664 0.129E-03 0.2772499625 0.0096919042 3885.7547 226 -154.1357926003 0.126E-03 0.2772033072 0.0096905561 3891.5046 228 -154.1358004281 0.125E-03 0.2772405425 0.0096922321 3906.3701 229 -154.1358041754 0.124E-03 0.2772459217 0.0096933644 3936.6317 231 -154.1358108580 0.123E-03 0.2772870450 0.0096944722 3947.9233 234 -154.1358139570 0.123E-03 0.2773006350 0.0096952207 3978.6062 239 -154.1358337217 0.122E-03 0.2774044815 0.0096988820 4021.7766 250 -154.1358793786 0.118E-03 0.2776936743 0.0097060739 4042.0977 256 -154.1359082191 0.118E-03 0.2778356250 0.0097121199 4046.8504 258 -154.1359027243 0.117E-03 0.2777993132 0.0097113296 4076.6788 259 -154.1359054487 0.117E-03 0.2778089454 0.0097120168 4103.1886 263 -154.1358846731 0.117E-03 0.2776696737 0.0097088356 4105.2112 264 -154.1358795900 0.117E-03 0.2776302264 0.0097082542 4121.0533 267 -154.1358593642 0.116E-03 0.2775048602 0.0097049782 4131.4939 271 -154.1358720081 0.116E-03 0.2775592458 0.0097077337 4147.9900 272 -154.1358745169 0.115E-03 0.2775783980 0.0097080271 4153.4973 275 -154.1358967035 0.115E-03 0.2777073997 0.0097119913 4165.6838 276 -154.1358882196 0.115E-03 0.2776568590 0.0097105540 4179.6235 277 -154.1358896699 0.114E-03 0.2776716907 0.0097105445 4191.4887 284 -154.1359023121 0.111E-03 0.2777588008 0.0097124612 4193.2370 289 -154.1359239425 0.111E-03 0.2778943665 0.0097160780 4215.1892 290 -154.1359232727 0.110E-03 0.2778958836 0.0097158449 4228.0979 293 -154.1359252488 0.109E-03 0.2779073426 0.0097161814 4245.0839 297 -154.1359348940 0.109E-03 0.2779763947 0.0097175756 4268.0335 299 -154.1359319639 0.108E-03 0.2779628399 0.0097169818 4269.4433 302 -154.1359245293 0.108E-03 0.2779383253 0.0097151805 4272.7113 303 -154.1359129433 0.108E-03 0.2778703776 0.0097131436 4285.5723 305 -154.1359164449 0.107E-03 0.2779048594 0.0097133794 4294.0068 308 -154.1359154407 0.107E-03 0.2778979922 0.0097131863 4305.0921 310 -154.1359146319 0.106E-03 0.2778928668 0.0097129883 4322.3619 313 -154.1359055595 0.105E-03 0.2778441240 0.0097113263 4342.6810 314 -154.1359010894 0.104E-03 0.2778160001 0.0097105460 4357.2637 316 -154.1358943505 0.104E-03 0.2777867682 0.0097090083 4363.7167 323 -154.1359263300 0.104E-03 0.2779558709 0.0097150338 4364.7231 325 -154.1359300776 0.103E-03 0.2779781611 0.0097156362 4366.7408 328 -154.1359423665 0.102E-03 0.2780524075 0.0097176477 4388.4957 329 -154.1359340934 0.102E-03 0.2780073463 0.0097161168 4393.1311 330 -154.1359457881 0.103E-03 0.2780687490 0.0097183364 4475.3636 354 -154.1359459876 0.986E-04 0.2780254319 0.0097194812 4513.0564 355 -154.1359537436 0.987E-04 0.2780665123 0.0097209424 4544.3305 356 -154.1359516824 0.984E-04 0.2780543062 0.0097205681 4547.4902 360 -154.1359464802 0.975E-04 0.2780142343 0.0097199150 4568.5811 367 -154.1359462045 0.959E-04 0.2780567796 0.0097187620 4575.6082 369 -154.1359432796 0.954E-04 0.2780556574 0.0097178646 4579.2526 370 -154.1359519561 0.955E-04 0.2781093806 0.0097192820 4583.9608 ========== ================= =========== =============== =============== ================= n_d = 15320291 Using pt2-matching weight in selection # PT2 weight 0.8751628 1.142645 # Total weight 0.8751628 1.194476 .. >>>>> [ RES MEM : 10.979000 GB ] [ VIRT MEM : 17.102165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22307.152244 s ] [ CPU TIME: 1518649.461227 s ] <<<<< .. * Number of generators 10706668 .. >>>>> [ RES MEM : 10.979000 GB ] [ VIRT MEM : 17.102165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22307.174739 s ] [ CPU TIME: 1518649.483608 s ] <<<<< .. * Number of selectors 10706668 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 0.8354809 1.196915 # Total weight 0.8354809 1.251209 * Correlation ratio 0.9185002298353637 Summary at N_det = 10833082 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.14564772 -154.08528707 # Excit. (au) 0.00000000 0.06036064 # Excit. (eV) 0.00000000 1.64249742 # PT2 -0.04891872 0.00009358 -0.05066488 0.00009552 # rPT2 -0.04847023 0.00009273 -0.05017720 0.00009460 # # E+PT2 -154.19456643 0.00009358 -154.13595196 0.00009552 # E+rPT2 -154.19411795 0.00009273 -154.13546427 0.00009460 # Excit. (au) 0.00000000 0.00013235 0.05861448 0.00013373 # Excit. (eV) 0.00000000 0.00360140 1.59498180 0.00363891 # ============ ============================= ============================= N_det = 10833082 N_states = 2 N_sop = 415117 * State 1 < S^2 > = 1.114166517661547E-010 E = -154.145647717723 Variance = 0.271736321790256 PT norm = 9.619147341944852E-002 PT2 = -4.891871614787226E-002 rPT2 = -4.847023081755810E-002 E+PT2 = -154.194566433871 +/- 9.358474914632850E-005 E+rPT2 = -154.194117948541 +/- 9.272676695794917E-005 * State 2 < S^2 > = 3.198039129909874E-011 E = -154.085287073983 Variance = 0.278109380607420 PT norm = 9.858641882444366E-002 PT2 = -5.066488209237151E-002 rPT2 = -5.017719577781047E-002 E+PT2 = -154.135951956075 +/- 9.552430604205631E-005 E+rPT2 = -154.135464269761 +/- 9.460481516710044E-005 ----- Variational Energy difference (au | eV) Delta E = 6.036064374038119E-002 1.64249741834420 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.861447779588194E-002 1.59498180422688 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.865367878013217E-002 1.59604851775805 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.233140156234 Vee = 149.387635837092 Vecp = 0.000000000000000E+000 T = 154.250036994373 State 2 --------- Vnn = 99.4498196070447 Ven = -556.989514489489 Vee = 149.254729430108 Vecp = 0.000000000000000E+000 T = 154.199678378353 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0534 -154.20163127 -0.0581 -154.20072358 -0.0643 -154.20087772 -0.0711 -154.20039631 -0.0791 -154.20047881 -0.0926 -154.20134852 -0.1259 -154.20030900 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0551 -154.14185268 0.05977858 1.62665870 -0.0595 -154.14104253 0.05968105 1.62400484 -0.0650 -154.14126810 0.05960962 1.62206107 -0.0718 -154.14112069 0.05927563 1.61297263 -0.0817 -154.14092058 0.05955823 1.62066274 -0.0994 -154.14148901 0.05985951 1.62886077 -0.1339 -154.14160873 0.05870027 1.59731640 =========== =================== =================== =================== * Number of unique beta determinants 1461506 * Number of unique alpha determinants 1461506 .. >>>>> [ RES MEM : 15.437740 GB ] [ VIRT MEM : 24.180107 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24755.038127 s ] [ CPU TIME: 1688616.157261 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 26081972 * Number of threads for diagonalization 72 * Memory(Gb) 38.90763868018985 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1449403034 0.000344 0.200E-02 -154.0846269969 0.000302 0.198E-02 2 -154.1535423737 0.000019 0.332E-03 -154.0931431576 0.000015 0.370E-03 3 -154.1538512104 0.000004 0.286E-04 -154.0934344225 0.000003 0.373E-04 4 -154.1539022883 0.000001 0.303E-05 -154.0934890130 0.000000 0.315E-05 5 -154.1539094642 0.000000 0.779E-06 -154.0934966476 0.000000 0.107E-05 6 -154.1539112891 0.000000 0.154E-06 -154.0934987171 0.000000 0.223E-06 7 -154.1539117762 0.000000 0.436E-07 -154.0934992354 0.000000 0.418E-07 8 -154.1539119068 0.000000 0.119E-07 -154.0934993412 0.000000 0.836E-08 9 -154.1539119422 0.000000 0.337E-08 -154.0934993651 0.000000 0.217E-08 10 -154.1539119514 0.000000 0.796E-09 -154.0934993713 0.000000 0.637E-09 11 -154.1539119536 0.000000 0.159E-09 -154.0934993731 0.000000 0.190E-09 12 -154.1539119541 0.000000 0.307E-10 -154.0934993736 0.000000 0.486E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 43.019794 GB ] [ VIRT MEM : 54.108509 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54253.621364 s ] [ CPU TIME: 3727812.549499 s ] <<<<< .. .. >>>>> [ RES MEM : 15.231178 GB ] [ VIRT MEM : 23.987396 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54256.578472 s ] [ CPU TIME: 3727819.160089 s ] <<<<< .. * Energy of state 1 -154.1539119541011 * S^2 of state 1 0.1415313974349375E-10 * Energy of state 2 -154.0934993735734 * S^2 of state 2 0.3337921177850083E-11 * Saved determinants 26081972 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.8354809 1.196915 # Total weight 0.8354809 1.249179 .. >>>>> [ RES MEM : 15.073181 GB ] [ VIRT MEM : 21.118195 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54666.732635 s ] [ CPU TIME: 3732197.609980 s ] <<<<< .. * Number of generators 25813064 .. >>>>> [ RES MEM : 15.073181 GB ] [ VIRT MEM : 21.118195 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54666.788998 s ] [ CPU TIME: 3732201.658499 s ] <<<<< .. * Number of selectors 25813064 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.1539119541011 * PT2 Energy denominator -154.0934993735734 .. >>>>> [ RES MEM : 23.708061 GB ] [ VIRT MEM : 29.765976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54690.563750 s ] [ CPU TIME: 3733052.205849 s ] <<<<< .. * Number of generators 25599431 .. >>>>> [ RES MEM : 23.708061 GB ] [ VIRT MEM : 29.765976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54690.616982 s ] [ CPU TIME: 3733052.258895 s ] <<<<< .. * Number of selectors 25599431 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 25890726 * Number of fragmented tasks 7930 * Number of threads for PT2 72 * Memory (Gb) 15.94350299749523 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1979262941 0.546E-03 0.2500807353 0.0081073365 1135.3874 4 -154.1972708137 0.784E-03 0.2466757804 0.0079858734 1357.8681 5 -154.1966365623 0.101E-02 0.2426762027 0.0078897778 1562.0404 6 -154.1960919530 0.995E-03 0.2393101852 0.0077976278 1763.2514 7 -154.1956703260 0.942E-03 0.2372864408 0.0077124905 1930.3522 8 -154.1957937693 0.818E-03 0.2378358767 0.0077380832 2085.3283 9 -154.1958759208 0.727E-03 0.2375579251 0.0077815003 2227.3468 10 -154.1961510621 0.695E-03 0.2390565711 0.0078372925 2362.0743 12 -154.1956334236 0.675E-03 0.2361020345 0.0077454349 2482.7662 14 -154.1960063843 0.659E-03 0.2384348784 0.0078052347 2668.1932 15 -154.1962824403 0.681E-03 0.2402311412 0.0078498394 2689.3033 17 -154.1964540492 0.675E-03 0.2407142661 0.0078971813 2759.1162 18 -154.1963484898 0.608E-03 0.2405533082 0.0078623764 2836.1763 19 -154.1962753114 0.579E-03 0.2402020870 0.0078481391 3000.8622 20 -154.1963026658 0.550E-03 0.2403635892 0.0078533266 3085.4212 21 -154.1960184507 0.591E-03 0.2389811546 0.0077938502 3148.7583 23 -154.1958995158 0.545E-03 0.2385283356 0.0077658148 3151.7591 24 -154.1958366167 0.525E-03 0.2381861508 0.0077533881 3279.6883 25 -154.1958378264 0.486E-03 0.2381768800 0.0077538724 3300.3527 26 -154.1957735855 0.471E-03 0.2379337664 0.0077387345 3330.9742 27 -154.1956181765 0.480E-03 0.2371492901 0.0077075755 3475.6862 28 -154.1957138454 0.465E-03 0.2378288550 0.0077208551 3604.4382 29 -154.1956539138 0.452E-03 0.2373974548 0.0077123486 3675.9867 30 -154.1958721825 0.489E-03 0.2386887858 0.0077501791 3753.9646 32 -154.1957885713 0.482E-03 0.2383494168 0.0077305710 3919.6153 34 -154.1958112072 0.467E-03 0.2384713359 0.0077352806 4044.5186 35 -154.1959015730 0.463E-03 0.2389004672 0.0077534249 4084.1052 39 -154.1960180540 0.435E-03 0.2396634615 0.0077709296 4187.0328 41 -154.1960011266 0.419E-03 0.2396107861 0.0077664592 4312.6777 42 -154.1959421634 0.411E-03 0.2393346933 0.0077535123 4326.3392 43 -154.1959134275 0.403E-03 0.2391185572 0.0077497540 4463.2578 44 -154.1958256373 0.403E-03 0.2386040729 0.0077341796 4503.6142 47 -154.1957095261 0.393E-03 0.2380571450 0.0077098022 4602.8338 49 -154.1956607506 0.368E-03 0.2376961311 0.0077035159 4610.7446 50 -154.1956381487 0.362E-03 0.2375531592 0.0076997051 4726.9463 51 -154.1956260301 0.355E-03 0.2375399550 0.0076957437 4745.0302 53 -154.1955852823 0.339E-03 0.2372910779 0.0076882625 4746.2833 54 -154.1955802378 0.332E-03 0.2371879158 0.0076891027 4881.1241 58 -154.1956144520 0.306E-03 0.2373696393 0.0076947344 4912.3975 59 -154.1956154699 0.301E-03 0.2373884257 0.0076944893 4917.8437 60 -154.1955709681 0.299E-03 0.2371382281 0.0076862537 5025.4837 67 -154.1955078711 0.270E-03 0.2367766979 0.0076758253 5061.1542 69 -154.1955008992 0.258E-03 0.2367251717 0.0076750782 5103.6882 71 -154.1954482441 0.256E-03 0.2364167298 0.0076653342 5123.7656 73 -154.1954571924 0.253E-03 0.2363932936 0.0076688558 5150.5952 74 -154.1954679029 0.250E-03 0.2364556702 0.0076708201 5204.1843 75 -154.1954625852 0.247E-03 0.2363969435 0.0076707290 5219.7711 76 -154.1954031106 0.251E-03 0.2360839251 0.0076594915 5227.5176 77 -154.1953621470 0.251E-03 0.2358563484 0.0076518167 5250.3633 78 -154.1953536281 0.248E-03 0.2358307241 0.0076497754 5272.3434 80 -154.1953559646 0.243E-03 0.2358903256 0.0076491195 5332.1960 83 -154.1954682943 0.255E-03 0.2365226622 0.0076694351 5378.5077 84 -154.1954719416 0.252E-03 0.2365285584 0.0076703250 5394.7100 85 -154.1954815173 0.249E-03 0.2365921525 0.0076717469 5398.4171 86 -154.1954986848 0.247E-03 0.2366997578 0.0076744876 5450.5692 87 -154.1955245347 0.245E-03 0.2368961801 0.0076775200 5458.4907 89 -154.1954811903 0.241E-03 0.2365725324 0.0076722761 5486.1954 91 -154.1954916634 0.237E-03 0.2365791197 0.0076758737 5567.0233 92 -154.1954801776 0.235E-03 0.2364982543 0.0076743134 5590.2493 93 -154.1954939398 0.233E-03 0.2365766287 0.0076766830 5597.7233 94 -154.1955231130 0.232E-03 0.2367666646 0.0076812998 5602.7201 96 -154.1955021598 0.229E-03 0.2366412093 0.0076778453 5621.3092 97 -154.1955200046 0.227E-03 0.2367059246 0.0076822983 5659.1706 98 -154.1955509378 0.227E-03 0.2368686925 0.0076882461 5673.5954 101 -154.1955323809 0.218E-03 0.2367368211 0.0076858016 5679.5527 103 -154.1955547545 0.215E-03 0.2368627144 0.0076897131 5728.7949 104 -154.1955470328 0.213E-03 0.2368097264 0.0076885310 5753.8526 105 -154.1955599414 0.212E-03 0.2369005099 0.0076901644 5795.8793 107 -154.1955420255 0.209E-03 0.2368469170 0.0076855416 5812.2729 109 -154.1955440159 0.205E-03 0.2369231581 0.0076839707 5815.0971 111 -154.1955179758 0.203E-03 0.2367941201 0.0076788893 5873.5830 113 -154.1955083543 0.200E-03 0.2366931599 0.0076782883 5908.0857 114 -154.1955058698 0.198E-03 0.2366697086 0.0076780415 5924.9062 115 -154.1954876208 0.197E-03 0.2365556916 0.0076749367 5954.4371 117 -154.1954749378 0.196E-03 0.2364514622 0.0076735035 5959.3156 118 -154.1954828829 0.195E-03 0.2364899383 0.0076751165 5965.1571 120 -154.1954656763 0.193E-03 0.2363868735 0.0076719685 5991.0583 122 -154.1954746945 0.190E-03 0.2364601383 0.0076729158 6027.2785 123 -154.1954886479 0.189E-03 0.2365882731 0.0076740769 6053.0739 124 -154.1954389753 0.188E-03 0.2362922876 0.0076654301 6098.7134 125 -154.1954375194 0.186E-03 0.2362881318 0.0076649749 6112.6845 126 -154.1954212822 0.185E-03 0.2361871534 0.0076622022 6171.5632 129 -154.1954440664 0.184E-03 0.2362456860 0.0076682856 6185.0001 131 -154.1954515757 0.182E-03 0.2362967280 0.0076692550 6221.5216 134 -154.1954322306 0.176E-03 0.2362431466 0.0076641957 6254.1153 136 -154.1953991194 0.175E-03 0.2360623467 0.0076579885 6312.2554 137 -154.1953898598 0.174E-03 0.2360044994 0.0076565070 6344.4513 138 -154.1953524657 0.177E-03 0.2357843623 0.0076500371 6384.8519 143 -154.1953450248 0.175E-03 0.2357729115 0.0076478940 6398.9220 144 -154.1953505013 0.174E-03 0.2358142087 0.0076486820 6406.8694 145 -154.1953518647 0.173E-03 0.2358154095 0.0076490323 6416.8823 146 -154.1953591527 0.171E-03 0.2358658467 0.0076500511 6427.6948 147 -154.1953845450 0.168E-03 0.2360312163 0.0076539298 6497.6674 148 -154.1953772794 0.167E-03 0.2359975194 0.0076523585 6542.8865 152 -154.1953527816 0.164E-03 0.2358787202 0.0076474560 6565.8887 153 -154.1953633139 0.163E-03 0.2359375691 0.0076493899 6595.8055 154 -154.1953642845 0.162E-03 0.2359433822 0.0076495097 6601.9037 155 -154.1953692703 0.161E-03 0.2359818413 0.0076501516 6630.6722 156 -154.1953991431 0.163E-03 0.2361817228 0.0076547618 6660.9497 157 -154.1954034840 0.162E-03 0.2361870298 0.0076561341 6700.6522 158 -154.1954061638 0.161E-03 0.2361919151 0.0076567730 6755.4207 162 -154.1953546122 0.159E-03 0.2359149122 0.0076469471 6761.3202 165 -154.1953837771 0.159E-03 0.2360883193 0.0076517570 6824.5445 169 -154.1953613779 0.156E-03 0.2359664898 0.0076477084 6844.1610 170 -154.1953744076 0.156E-03 0.2360452820 0.0076498994 6875.7370 171 -154.1953831418 0.155E-03 0.2360860410 0.0076516746 6889.7770 172 -154.1953771023 0.154E-03 0.2360603347 0.0076503825 6947.6771 173 -154.1953504393 0.156E-03 0.2358969626 0.0076458652 6951.7774 175 -154.1953567866 0.154E-03 0.2359353071 0.0076471205 6993.5762 177 -154.1953674163 0.154E-03 0.2359779478 0.0076495176 7020.2044 181 -154.1953449636 0.150E-03 0.2358790280 0.0076446995 7057.3884 182 -154.1953370141 0.149E-03 0.2358200249 0.0076435383 7087.0785 184 -154.1953209932 0.148E-03 0.2357000248 0.0076413612 7098.2438 185 -154.1953037107 0.148E-03 0.2356014431 0.0076383241 7107.6652 188 -154.1953486039 0.150E-03 0.2358798585 0.0076455489 7134.2249 190 -154.1953597208 0.149E-03 0.2359476685 0.0076474387 7164.0573 192 -154.1953390447 0.148E-03 0.2358400642 0.0076435953 7172.0828 193 -154.1953312953 0.148E-03 0.2358022277 0.0076419916 7207.6940 194 -154.1953253018 0.147E-03 0.2357752950 0.0076406791 7272.3337 199 -154.1953133518 0.146E-03 0.2356708942 0.0076391402 7282.3176 201 -154.1953045619 0.145E-03 0.2356277702 0.0076373199 7328.7030 205 -154.1953574229 0.147E-03 0.2359321437 0.0076467914 7354.6357 208 -154.1953802773 0.147E-03 0.2360405519 0.0076517320 7356.9011 211 -154.1953775857 0.145E-03 0.2360374450 0.0076509279 7365.9785 212 -154.1953761825 0.144E-03 0.2360333062 0.0076505251 7386.4101 214 -154.1953760793 0.143E-03 0.2360513784 0.0076499526 7397.2684 215 -154.1953791970 0.142E-03 0.2360641360 0.0076506316 7416.9151 216 -154.1953874434 0.141E-03 0.2361048746 0.0076523667 7465.7814 218 -154.1953733319 0.140E-03 0.2360205181 0.0076499565 7480.8831 221 -154.1953634559 0.139E-03 0.2359651070 0.0076482470 7484.2853 223 -154.1953452974 0.138E-03 0.2358588832 0.0076451055 7492.3123 224 -154.1953627681 0.139E-03 0.2359655714 0.0076480565 7516.1571 226 -154.1953214262 0.138E-03 0.2357048278 0.0076411951 7546.1809 228 -154.1953375499 0.137E-03 0.2357827775 0.0076444280 7554.6122 229 -154.1953311838 0.137E-03 0.2357516782 0.0076431404 7555.9260 230 -154.1953408778 0.137E-03 0.2358041968 0.0076450204 7596.2898 231 -154.1953335477 0.136E-03 0.2357677737 0.0076436072 7630.0523 234 -154.1953196550 0.135E-03 0.2357042527 0.0076407150 7634.7941 235 -154.1953244006 0.134E-03 0.2357468696 0.0076412475 7647.7994 236 -154.1953034627 0.135E-03 0.2356118493 0.0076379953 7649.3274 237 -154.1953046605 0.134E-03 0.2356265203 0.0076380335 7705.2992 241 -154.1953137232 0.132E-03 0.2356500034 0.0076404930 7762.3982 248 -154.1953157360 0.132E-03 0.2356182166 0.0076419932 7772.1824 250 -154.1953030404 0.131E-03 0.2355461859 0.0076397062 7851.3637 255 -154.1953142503 0.130E-03 0.2356083452 0.0076417387 7873.3256 260 -154.1953010542 0.129E-03 0.2355293157 0.0076393981 7889.5711 263 -154.1952772176 0.128E-03 0.2353870544 0.0076352217 7915.3973 264 -154.1952742051 0.128E-03 0.2353679352 0.0076347050 7989.8386 270 -154.1952760186 0.125E-03 0.2354106585 0.0076340825 8004.5768 271 -154.1952888975 0.125E-03 0.2354893564 0.0076361824 8005.7501 272 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40.212349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64577.639381 s ] [ CPU TIME: 4428552.786994 s ] <<<<< .. * Number of generators 25616995 .. >>>>> [ RES MEM : 27.310604 GB ] [ VIRT MEM : 40.212349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64577.694571 s ] [ CPU TIME: 4428552.841996 s ] <<<<< .. * Number of selectors 25616995 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 25940644 * Number of fragmented tasks 9038 * Number of threads for PT2 72 * Memory (Gb) 15.94437126684934 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1388596820 0.722E-03 0.2512513946 0.0086225478 1161.1749 4 -154.1377935755 0.122E-02 0.2473625397 0.0083541894 1422.5909 5 -154.1374776469 0.970E-03 0.2455972503 0.0082975179 1627.5030 6 -154.1372990291 0.803E-03 0.2447793013 0.0082623711 1818.2429 7 -154.1370101559 0.737E-03 0.2436665474 0.0081913740 2023.1979 8 -154.1366987048 0.655E-03 0.2421348223 0.0081254582 2227.3229 9 -154.1366296464 0.567E-03 0.2421660983 0.0080976811 2412.6459 12 -154.1362108066 0.478E-03 0.2397558706 0.0080169319 2528.1471 13 -154.1363361386 0.454E-03 0.2405212278 0.0080380435 2544.7613 14 -154.1365374267 0.475E-03 0.2416254399 0.0080761312 2774.2608 15 -154.1364192112 0.457E-03 0.2410057815 0.0080525028 2875.9928 18 -154.1364111131 0.433E-03 0.2413571363 0.0080384099 2918.0393 19 -154.1362093418 0.454E-03 0.2402447877 0.0080007810 3119.4539 20 -154.1362779784 0.436E-03 0.2405453033 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-154.1366725380 0.171E-03 0.2427518196 0.0080854847 7659.6729 198 -154.1366677246 0.171E-03 0.2427090000 0.0080849953 7703.6731 201 -154.1366765071 0.169E-03 0.2427720148 0.0080862195 7727.1561 202 -154.1366761456 0.168E-03 0.2427661503 0.0080862749 7735.5555 207 -154.1366992478 0.168E-03 0.2429178427 0.0080898029 7763.2679 212 -154.1366906101 0.163E-03 0.2428151238 0.0080897309 7768.2919 213 -154.1366898047 0.162E-03 0.2428054274 0.0080895876 7794.0353 214 -154.1366865334 0.161E-03 0.2428007437 0.0080886622 7814.4839 215 -154.1366984811 0.161E-03 0.2428770080 0.0080905817 7847.3565 216 -154.1366951467 0.160E-03 0.2428564585 0.0080900198 7873.7544 218 -154.1367091944 0.159E-03 0.2429333277 0.0080926649 7894.7579 221 -154.1367058172 0.159E-03 0.2429011604 0.0080924257 7906.7220 222 -154.1367120525 0.159E-03 0.2429469735 0.0080932484 7924.4509 224 -154.1367177505 0.157E-03 0.2429780632 0.0080943329 7959.9763 226 -154.1367172252 0.156E-03 0.2429629846 0.0080945814 8004.3800 227 -154.1367051191 0.156E-03 0.2429016722 0.0080921999 8017.0590 229 -154.1367127707 0.155E-03 0.2429475066 0.0080934201 8042.5113 231 -154.1367152323 0.154E-03 0.2429642120 0.0080936973 8060.6439 232 -154.1366976492 0.153E-03 0.2428814457 0.0080899107 8085.1146 234 -154.1366789779 0.153E-03 0.2427927642 0.0080860480 8096.2376 239 -154.1366998256 0.151E-03 0.2429295520 0.0080891119 8128.0182 241 -154.1367030559 0.150E-03 0.2429570133 0.0080894271 8143.7800 242 -154.1366995488 0.150E-03 0.2429452952 0.0080885879 8160.9750 244 -154.1366849666 0.149E-03 0.2428759299 0.0080855780 8195.4730 248 -154.1366902576 0.146E-03 0.2428652873 0.0080877192 8237.1404 251 -154.1366963768 0.145E-03 0.2428985858 0.0080888463 8253.2001 252 -154.1367142941 0.145E-03 0.2430127885 0.0080917009 8268.0219 253 -154.1367129634 0.145E-03 0.2430088889 0.0080913576 8269.0921 258 -154.1367786337 0.146E-03 0.2433988266 0.0081026119 8381.9911 264 -154.1368023512 0.142E-03 0.2435427868 0.0081067543 8420.6179 268 -154.1368000310 0.141E-03 0.2435261207 0.0081065525 8440.4319 271 -154.1368060923 0.140E-03 0.2435659070 0.0081074527 8478.4204 275 -154.1368085968 0.138E-03 0.2436208143 0.0081066917 8509.0673 280 -154.1368055090 0.137E-03 0.2436324429 0.0081054212 8571.0269 284 -154.1368141734 0.136E-03 0.2436804851 0.0081071912 8621.0051 287 -154.1368163157 0.134E-03 0.2436893720 0.0081076110 8641.7416 293 -154.1368344923 0.131E-03 0.2437861690 0.0081111524 8660.3750 296 -154.1368510927 0.130E-03 0.2438742912 0.0081142558 8682.0295 298 -154.1368473606 0.130E-03 0.2438578672 0.0081134609 8688.2272 299 -154.1368621249 0.130E-03 0.2439436784 0.0081161273 8698.2980 302 -154.1368512004 0.129E-03 0.2438837725 0.0081141145 8732.7101 306 -154.1368650607 0.129E-03 0.2439595533 0.0081167040 8756.4962 307 -154.1368588789 0.128E-03 0.2439251951 0.0081155106 8793.4299 310 -154.1368660363 0.127E-03 0.2439427428 0.0081173880 8806.8693 311 -154.1368641308 0.127E-03 0.2439221895 0.0081173209 8841.5960 312 -154.1368493264 0.127E-03 0.2438334597 0.0081147539 8860.1807 316 -154.1368488537 0.126E-03 0.2438461642 0.0081141550 8861.7640 317 -154.1368430075 0.126E-03 0.2438121029 0.0081130909 8907.5349 322 -154.1368495644 0.124E-03 0.2438428519 0.0081143953 8932.2853 325 -154.1368296533 0.124E-03 0.2437260189 0.0081109630 8987.6131 331 -154.1368201182 0.122E-03 0.2436749456 0.0081091875 9001.3969 335 -154.1368222293 0.120E-03 0.2436701457 0.0081099213 9058.8306 342 -154.1368272400 0.119E-03 0.2437204211 0.0081102157 9071.2579 346 -154.1368326833 0.118E-03 0.2437655479 0.0081107546 9099.1519 350 -154.1368467470 0.116E-03 0.2438509359 0.0081132055 9120.7360 356 -154.1368650176 0.115E-03 0.2439774738 0.0081159152 9147.3322 359 -154.1368443389 0.115E-03 0.2438651887 0.0081120573 9150.3102 360 -154.1368473800 0.115E-03 0.2438899759 0.0081123910 9183.0682 361 -154.1368411556 0.115E-03 0.2438499540 0.0081113916 9200.7859 364 -154.1368482473 0.114E-03 0.2438990501 0.0081124916 9243.5085 371 -154.1368783976 0.114E-03 0.2440931837 0.0081171254 9257.3416 372 -154.1368726562 0.113E-03 0.2440528905 0.0081163202 9296.9209 374 -154.1368856454 0.113E-03 0.2441290666 0.0081185573 9303.7640 378 -154.1368959544 0.113E-03 0.2441978485 0.0081200615 9322.7399 380 -154.1369114167 0.113E-03 0.2442882166 0.0081227384 9336.8115 382 -154.1369163188 0.112E-03 0.2443331217 0.0081232198 9341.8551 383 -154.1369171063 0.112E-03 0.2443345450 0.0081234162 9420.0509 390 -154.1369068223 0.110E-03 0.2442812718 0.0081214385 9458.1701 397 -154.1369108317 0.110E-03 0.2442999442 0.0081224130 9472.1306 401 -154.1369009567 0.109E-03 0.2442596640 0.0081202500 9488.7415 405 -154.1368926363 0.108E-03 0.2442149667 0.0081186998 9490.2649 406 -154.1368907777 0.108E-03 0.2441941778 0.0081186329 9554.9748 414 -154.1369192593 0.108E-03 0.2443714981 0.0081234183 9588.9015 415 -154.1369140697 0.108E-03 0.2443316034 0.0081227633 9598.1002 421 -154.1369313950 0.107E-03 0.2444179937 0.0081262475 9606.3266 423 -154.1369238893 0.106E-03 0.2443782913 0.0081248229 9639.3596 428 -154.1369273865 0.105E-03 0.2443789006 0.0081260198 9659.3357 432 -154.1369206439 0.105E-03 0.2443383397 0.0081248157 9698.8335 438 -154.1369131959 0.104E-03 0.2442781712 0.0081238691 9710.0561 442 -154.1369087887 0.103E-03 0.2442537336 0.0081229814 9727.2583 444 -154.1369008695 0.103E-03 0.2441942061 0.0081219332 9798.6176 452 -154.1368907869 0.100E-03 0.2441571161 0.0081197240 9801.5678 454 -154.1368889399 0.100E-03 0.2441473292 0.0081193574 9825.5739 462 -154.1368898992 0.991E-04 0.2441556744 0.0081194279 9832.6369 463 -154.1368931328 0.989E-04 0.2441704128 0.0081201384 9838.0986 473 -154.1368833025 0.970E-04 0.2441339560 0.0081177949 9872.6834 474 -154.1368817692 0.968E-04 0.2441254048 0.0081175191 9882.4641 479 -154.1368739334 0.960E-04 0.2440786056 0.0081162197 9897.1019 482 -154.1368851642 0.956E-04 0.2441384589 0.0081183892 9916.2809 484 -154.1368828376 0.953E-04 0.2441230610 0.0081180215 9965.6269 491 -154.1368880728 0.943E-04 0.2441645606 0.0081187081 10026.4321 497 -154.1368923000 0.936E-04 0.2441952639 0.0081193251 10056.8359 515 -154.1369063807 0.906E-04 0.2442952822 0.0081212291 10069.8579 519 -154.1369125019 0.902E-04 0.2443326087 0.0081222819 10080.8261 520 -154.1369097083 0.900E-04 0.2443116897 0.0081218764 10093.2249 522 -154.1369100721 0.900E-04 0.2443110540 0.0081220003 10104.2514 528 -154.1368986558 0.892E-04 0.2442499148 0.0081198847 10145.5777 534 -154.1369089773 0.891E-04 0.2443121663 0.0081215881 10150.3529 536 -154.1369080602 0.887E-04 0.2442998940 0.0081216133 10188.6540 541 -154.1369023692 0.882E-04 0.2442581077 0.0081208115 10217.6964 548 -154.1369042391 0.874E-04 0.2442661833 0.0081212666 10250.8316 558 -154.1369148768 0.871E-04 0.2443262499 0.0081232232 10266.1046 559 -154.1369117539 0.870E-04 0.2443111905 0.0081226214 10291.6869 564 -154.1369110736 0.863E-04 0.2443029395 0.0081226734 10307.6467 565 -154.1369142636 0.862E-04 0.2443242565 0.0081231504 10372.9729 ========== ================= =========== =============== =============== ================= n_d = 36885478 Using pt2-matching weight in selection # PT2 weight 0.8354809 1.196915 # Total weight 0.8354809 1.249179 .. >>>>> [ RES MEM : 22.683109 GB ] [ VIRT MEM : 28.605030 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75271.951371 s ] [ CPU TIME: 5182272.134859 s ] <<<<< .. * Number of generators 25813064 .. >>>>> [ RES MEM : 22.683109 GB ] [ VIRT MEM : 28.605030 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75272.005175 s ] [ CPU TIME: 5182272.188480 s ] <<<<< .. * Number of selectors 25813064 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 0.7966635 1.255235 # Total weight 0.7966635 1.310046 * Correlation ratio 0.9310163538848063 Summary at N_det = 26081972 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.15391195 -154.09349937 # Excit. (au) 0.00000000 0.06041258 # Excit. (eV) 0.00000000 1.64391069 # PT2 -0.04140122 0.00008043 -0.04341298 0.00008347 # rPT2 -0.04108733 0.00007982 -0.04306317 0.00008280 # # E+PT2 -154.19531318 0.00008043 -154.13691235 0.00008347 # E+rPT2 -154.19499929 0.00007982 -154.13656254 0.00008280 # Excit. (au) 0.00000000 0.00011374 0.05840083 0.00011591 # Excit. (eV) 0.00000000 0.00309505 1.58916805 0.00315410 # ============ ============================= ============================= N_det = 26081972 N_states = 2 N_sop = 975509 * State 1 < S^2 > = 1.415313974349375E-011 E = -154.153911954101 Variance = 0.235675310193120 PT norm = 8.740439227344741E-002 PT2 = -4.140122178363044E-002 rPT2 = -4.108733395412469E-002 E+PT2 = -154.195313175885 +/- 8.042690294771027E-005 E+rPT2 = -154.194999288055 +/- 7.981713770619009E-005 * State 2 < S^2 > = 3.337921177850083E-012 E = -154.093499373573 Variance = 0.244297887224635 PT norm = 9.012868862538136E-002 PT2 = -4.341297588031542E-002 rPT2 = -4.306316600934597E-002 E+PT2 = -154.136912349454 +/- 8.346781967696280E-005 E+rPT2 = -154.136562539583 +/- 8.279525884372724E-005 ----- Variational Energy difference (au | eV) Delta E = 6.041258052769649E-002 1.64391069086411 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.840082643101151E-002 1.58916805219444 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.843674847247371E-002 1.59014554111283 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.244297551086 Vee = 149.371110300159 Vecp = 0.000000000000000E+000 T = 154.269455689780 State 2 --------- Vnn = 99.4498196070447 Ven = -556.984822854453 Vee = 149.227998802696 Vecp = 0.000000000000000E+000 T = 154.213505071140 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0485 -154.19990412 -0.0534 -154.20047020 -0.0581 -154.20040852 -0.0643 -154.20058561 -0.0711 -154.20036701 -0.0791 -154.20043117 -0.0926 -154.20109624 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0502 -154.14321067 0.05669346 1.54270812 -0.0551 -154.14274478 0.05772542 1.57078932 -0.0595 -154.14214428 0.05826424 1.58545132 -0.0650 -154.14195149 0.05863413 1.59551653 -0.0718 -154.14166607 0.05870094 1.59733447 -0.0817 -154.14135884 0.05907233 1.60744064 -0.0994 -154.14164367 0.05945257 1.61778756 =========== =================== =================== =================== * Number of unique beta determinants 2621494 * Number of unique alpha determinants 2621494 .. >>>>> [ RES MEM : 34.048370 GB ] [ VIRT MEM : 44.795715 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88508.467826 s ] [ CPU TIME: 6097424.622688 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 62533730 * Number of threads for diagonalization 72 * Memory(Gb) 90.67686670646071 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1357795178 0.029007 0.198E-01 -154.0902922463 0.000954 0.339E-02 2 -154.1593771866 0.007734 0.158E-02 -154.1026728316 0.000055 0.711E-03 3 -154.1627414577 0.003525 0.282E-03 -154.1033896047 0.000010 0.806E-04 4 -154.1633805883 0.001775 0.176E-03 -154.1035145870 0.000001 0.800E-05 5 -154.1636467441 0.000418 0.508E-04 -154.1035336023 0.000000 0.161E-05 6 -154.1637259547 0.000108 0.105E-04 -154.1035372921 0.000000 0.344E-06 7 -154.1637488042 0.000019 0.267E-05 -154.1035381283 0.000000 0.787E-07 8 -154.1637550469 0.000003 0.535E-06 -154.1035383293 0.000000 0.177E-07 9 -154.1637563779 0.000001 0.111E-06 -154.1035383755 0.000000 0.385E-08 10 -154.1637566620 0.000000 0.275E-07 -154.1035383865 0.000000 0.102E-08 11 -154.1637567329 0.000000 0.745E-08 -154.1035383893 0.000000 0.273E-09 12 -154.1637567533 0.000000 0.241E-08 -154.1035383901 0.000000 0.715E-10 13 -154.1637567599 0.000000 0.844E-09 -154.1035383903 0.000000 0.193E-10 14 -154.1637567622 0.000000 0.295E-09 -154.1035383904 0.000000 0.588E-11 1 -154.1637567622 0.000000 0.295E-09 -154.1035383904 0.000000 0.588E-11 2 -154.1637567628 0.000000 0.129E-09 -154.1035383904 0.000000 0.253E-11 3 -154.1637567632 0.000000 0.488E-10 -154.1035383904 0.000000 0.965E-12 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 105.807537 GB ] [ VIRT MEM : 116.543240 GB ] <<<<< .. .. >>>>> [ WALL TIME: 313876.728864 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 33.591129 GB ] [ VIRT MEM : 44.325447 GB ] <<<<< .. .. >>>>> [ WALL TIME: 313884.188412 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -154.1637567632059 * S^2 of state 1 0.7594544833967028E-10 * Energy of state 2 -154.1035383903823 * S^2 of state 2 0.1447677260279733E-11 * Saved determinants 62533730 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.7966635 1.255235 # Total weight 0.7966635 1.308738 .. >>>>> [ RES MEM : 32.854931 GB ] [ VIRT MEM : 38.785007 GB ] <<<<< .. .. >>>>> [ WALL TIME: 314888.094114 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 61900366 .. >>>>> [ RES MEM : 32.854931 GB ] [ VIRT MEM : 38.785007 GB ] <<<<< .. .. >>>>> [ WALL TIME: 314888.233046 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 61900366 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.1637567632059 * PT2 Energy denominator -154.1035383903823 .. >>>>> [ RES MEM : 53.964695 GB ] [ VIRT MEM : 59.940121 GB ] <<<<< .. .. >>>>> [ WALL TIME: 314948.083100 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 61340904 .. >>>>> [ RES MEM : 53.964695 GB ] [ VIRT MEM : 59.940121 GB ] <<<<< .. .. >>>>> [ WALL TIME: 314948.210220 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 61340904 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 61641797 * Number of fragmented tasks 8301 * Number of threads for PT2 72 * Memory (Gb) 25.39200218051672 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1962252377 0.138E-02 0.1911279007 0.0058091049 70299.0225 4 -154.1968935233 0.126E-02 0.1952824358 0.0059156588 88051.8313 5 -154.1963963070 0.953E-03 0.1923213736 0.0058252048 ********** 6 -154.1959352392 0.899E-03 0.1899002398 0.0057346533 ********** 7 -154.1963653685 0.876E-03 0.1925557588 0.0058013268 ********** 8 -154.1966191448 0.796E-03 0.1941557178 0.0058401193 ********** 9 -154.1965311412 0.705E-03 0.1938739963 0.0058224247 ********** 10 -154.1962804349 0.687E-03 0.1922542700 0.0057833195 ********** 11 -154.1961509142 0.638E-03 0.1911375920 0.0057691394 ********** 12 -154.1962695630 0.581E-03 0.1923177465 0.0057775552 ********** 13 -154.1966513921 0.662E-03 0.1944486228 0.0058470527 ********** 14 -154.1968190588 0.636E-03 0.1951792595 0.0058822312 ********** 15 -154.1966477351 0.609E-03 0.1943606029 0.0058475287 ********** 16 -154.1965627457 0.576E-03 0.1938250082 0.0058329530 ********** 17 -154.1966106586 0.542E-03 0.1943189058 0.0058358238 ********** 18 -154.1965539513 0.523E-03 0.1936817110 0.0058350944 ********** 19 -154.1963778375 0.526E-03 0.1924605600 0.0058092179 ********** 20 -154.1961561701 0.547E-03 0.1911480494 0.0057694523 ********** 21 -154.1963015135 0.528E-03 0.1918598818 0.0057985280 ********** 22 -154.1964392717 0.522E-03 0.1925638862 0.0058257344 ********** 23 -154.1963966663 0.500E-03 0.1921254286 0.0058240144 ********** 24 -154.1964492019 0.468E-03 0.1925178223 0.0058313170 ********** 25 -154.1964138428 0.450E-03 0.1923536334 0.0058243873 ********** 26 -154.1963673798 0.435E-03 0.1920409752 0.0058172593 ********** 27 -154.1963455460 0.425E-03 0.1919363226 0.0058123548 ********** 28 -154.1962640155 0.418E-03 0.1914306128 0.0057985313 ********** 29 -154.1962596560 0.403E-03 0.1914042641 0.0057982367 ********** 30 -154.1962084766 0.388E-03 0.1910021907 0.0057910720 ********** 31 -154.1961978252 0.375E-03 0.1908897155 0.0057905783 ********** 32 -154.1962861758 0.374E-03 0.1913344126 0.0058074129 ********** 33 -154.1961287389 0.363E-03 0.1904580418 0.0057787122 ********** 34 -154.1961182836 0.352E-03 0.1905171033 0.0057730953 ********** 35 -154.1960324133 0.353E-03 0.1899951222 0.0057585277 ********** 36 -154.1960763674 0.349E-03 0.1902055097 0.0057663457 ********** 37 -154.1961109142 0.341E-03 0.1904550353 0.0057712278 ********** 38 -154.1960614339 0.336E-03 0.1902309035 0.0057613666 ********** 39 -154.1960818343 0.327E-03 0.1903524264 0.0057651907 ********** 40 -154.1961270009 0.322E-03 0.1906322058 0.0057724806 ********** 41 -154.1960483571 0.312E-03 0.1902051276 0.0057579515 ********** 42 -154.1960702335 0.305E-03 0.1903354001 0.0057613958 ********** 43 -154.1960944922 0.299E-03 0.1904598405 0.0057657748 ********** 44 -154.1961181397 0.293E-03 0.1906038720 0.0057697985 ********** 45 -154.1960558140 0.292E-03 0.1901959332 0.0057597926 ********** 46 -154.1960390467 0.286E-03 0.1900720768 0.0057573985 ********** 47 -154.1960683914 0.282E-03 0.1903004429 0.0057615584 ********** 48 -154.1961551819 0.286E-03 0.1908019188 0.0057764986 ********** 49 -154.1961175573 0.283E-03 0.1905909842 0.0057694840 ********** 50 -154.1962393658 0.303E-03 0.1912979406 0.0057904731 ********** 51 -154.1961788710 0.300E-03 0.1909818455 0.0057782952 ********** 52 -154.1961855102 0.294E-03 0.1909901876 0.0057802276 ********** 53 -154.1962081357 0.290E-03 0.1911100926 0.0057846841 ********** 54 -154.1962775907 0.292E-03 0.1914968046 0.0057972017 ********** 55 -154.1963066124 0.288E-03 0.1916256184 0.0058033283 ********** 56 -154.1962820539 0.284E-03 0.1915246919 0.0057983319 ********** 57 -154.1962625655 0.273E-03 0.1914428990 0.0057945132 ********** 58 -154.1962332547 0.270E-03 0.1912737425 0.0057892020 ********** 59 -154.1962740821 0.269E-03 0.1915514028 0.0057954126 ********** 60 -154.1962530465 0.265E-03 0.1913635879 0.0057934820 ********** 61 -154.1962557781 0.261E-03 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