Date: 02/11/2020 13:06:35 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : imidazole Task server running : tcp://172.28.1.29:41279 * mo_num 206 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.010914 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001089 s ] [ CPU TIME: 0.144124 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.010914 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.008331 s ] [ CPU TIME: 0.591668 s ] <<<<< .. * N_int 4 MO map initialized: 227303181 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.012623 GB ] [ VIRT MEM : 4.870811 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.027012 s ] [ CPU TIME: 1.776668 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.012623 GB ] [ VIRT MEM : 4.870811 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.029326 s ] [ CPU TIME: 1.924990 s ] <<<<< .. AO map initialized : 384490315 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.015865 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.047514 s ] [ CPU TIME: 3.062447 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.015911 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.051479 s ] [ CPU TIME: 3.309585 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.015957 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.059566 s ] [ CPU TIME: 3.732460 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.016045 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.066119 s ] [ CPU TIME: 4.066059 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.016262 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.071066 s ] [ CPU TIME: 4.382547 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.016262 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.072515 s ] [ CPU TIME: 4.478680 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017738 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.211466 s ] [ CPU TIME: 10.904619 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.017879 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.216108 s ] [ CPU TIME: 11.201773 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.017902 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.219690 s ] [ CPU TIME: 11.431348 s ] <<<<< .. .. >>>>> [ RES MEM : 0.017914 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.222592 s ] [ CPU TIME: 11.617388 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.220470 1.090138 0.000000 C 6.000000 -0.807622 -0.859083 0.000000 C 6.000000 0.551194 -1.021351 0.000000 N 7.000000 -1.007266 0.502268 0.000000 N 7.000000 1.186497 0.201529 0.000000 H 1.000000 0.346620 2.157711 0.000000 H 1.000000 -1.891812 0.974232 0.000000 H 1.000000 -1.621208 -1.558740 0.000000 H 1.000000 1.104255 -1.942086 0.000000 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 2202.68785476685 MB Number of AO integrals : 191596254 cpu time : 3544.71400400000 s wall time : 53.6202049255371 s ( x 66.1078041182904 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 1.980488 GB ] [ VIRT MEM : 7.399471 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53.795015 s ] [ CPU TIME: 3550.874553 s ] <<<<< .. Buffers : 364.4832 MB / core 26.80851 % in 16.5871849060059 s 1416.19925308228 MB 34.46809 % in 47.7203240394592 s 3358.64888000488 MB 73.61702 % in 61.2159440517426 s 3361.73462677002 MB 91.06383 % in 72.3824141025543 s 3360.75054931641 MB Molecular integrals provided: Size of MO map 3364.97252273560 MB Number of MO integrals: 174393041 cpu time : 5520.37556000000 s wall time : 88.0055088996887 s ( x 62.7276136348724 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 6.801121 GB ] [ VIRT MEM : 12.297386 GB ] <<<<< .. .. >>>>> [ WALL TIME: 141.713420 s ] [ CPU TIME: 9070.605344 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 6.801121 GB ] [ VIRT MEM : 12.297386 GB ] <<<<< .. .. >>>>> [ WALL TIME: 141.715168 s ] [ CPU TIME: 9070.727932 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 Read psi_coef 1 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 6.801186 GB ] [ VIRT MEM : 12.297386 GB ] <<<<< .. .. >>>>> [ WALL TIME: 141.827016 s ] [ CPU TIME: 9078.538778 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 6.801186 GB ] [ VIRT MEM : 12.297386 GB ] <<<<< .. .. >>>>> [ WALL TIME: 141.827806 s ] [ CPU TIME: 9078.593988 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 6.807186 GB ] [ VIRT MEM : 12.303356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 141.847946 s ] [ CPU TIME: 9080.007901 s ] <<<<< .. .. >>>>> [ RES MEM : 6.807259 GB ] [ VIRT MEM : 12.303356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 141.890992 s ] [ CPU TIME: 9082.982264 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 6.807259 GB ] [ VIRT MEM : 12.303356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 141.891745 s ] [ CPU TIME: 9083.035084 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 6.807987 GB ] [ VIRT MEM : 12.309326 GB ] <<<<< .. .. >>>>> [ WALL TIME: 141.893078 s ] [ CPU TIME: 9083.120085 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 6.808956 GB ] [ VIRT MEM : 12.309326 GB ] <<<<< .. .. >>>>> [ WALL TIME: 141.895361 s ] [ CPU TIME: 9083.281216 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 6.808956 GB ] [ VIRT MEM : 12.309326 GB ] <<<<< .. .. >>>>> [ WALL TIME: 141.896132 s ] [ CPU TIME: 9083.335749 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 6.808956 GB ] [ VIRT MEM : 12.309326 GB ] <<<<< .. .. >>>>> [ WALL TIME: 141.950025 s ] [ CPU TIME: 9087.099438 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 6.808956 GB ] [ VIRT MEM : 12.309326 GB ] <<<<< .. .. >>>>> [ WALL TIME: 141.950802 s ] [ CPU TIME: 9087.154034 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 8.811848 GB ] [ VIRT MEM : 14.315193 GB ] <<<<< .. .. >>>>> [ WALL TIME: 147.409495 s ] [ CPU TIME: 9161.552254 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 8.811848 GB ] [ VIRT MEM : 14.315193 GB ] <<<<< .. .. >>>>> [ WALL TIME: 147.433553 s ] [ CPU TIME: 9161.553345 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 8.813293 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< .. .. >>>>> [ WALL TIME: 147.512443 s ] [ CPU TIME: 9166.295202 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 8.813293 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< .. .. >>>>> [ WALL TIME: 147.513274 s ] [ CPU TIME: 9166.352368 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 8.813293 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< .. .. >>>>> [ WALL TIME: 147.535037 s ] [ CPU TIME: 9167.836133 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 8.813293 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< .. .. >>>>> [ WALL TIME: 147.563192 s ] [ CPU TIME: 9169.801210 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 8.813461 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< .. .. >>>>> [ WALL TIME: 147.630512 s ] [ CPU TIME: 9174.579135 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 8.813461 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< .. .. >>>>> [ WALL TIME: 147.631307 s ] [ CPU TIME: 9174.635997 s ] <<<<< .. .. >>>>> [ RES MEM : 8.813461 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< .. .. >>>>> [ WALL TIME: 147.644886 s ] [ CPU TIME: 9175.598093 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 8.813461 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< .. .. >>>>> [ WALL TIME: 147.645693 s ] [ CPU TIME: 9175.656150 s ] <<<<< .. .. >>>>> [ RES MEM : 8.813461 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< .. .. >>>>> [ WALL TIME: 147.646000 s ] [ CPU TIME: 9175.677978 s ] <<<<< .. * Nuclear repulsion energy 163.5043497210638 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 8.813461 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< .. .. >>>>> [ WALL TIME: 147.647159 s ] [ CPU TIME: 9175.760387 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 8.821606 GB ] [ VIRT MEM : 14.391293 GB ] <<<<< .. .. >>>>> [ WALL TIME: 147.658027 s ] [ CPU TIME: 9176.538568 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 8.821606 GB ] [ VIRT MEM : 14.391293 GB ] <<<<< .. .. >>>>> [ WALL TIME: 147.658833 s ] [ CPU TIME: 9176.595811 s ] <<<<< .. * Target maximum memory (GB) 2000 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 8.821606 GB ] [ VIRT MEM : 14.391293 GB ] <<<<< .. .. >>>>> [ WALL TIME: 147.659811 s ] [ CPU TIME: 9176.665775 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 8.821846 GB ] [ VIRT MEM : 14.391293 GB ] <<<<< .. .. >>>>> [ WALL TIME: 147.686463 s ] [ CPU TIME: 9178.553714 s ] <<<<< .. * Energy of state 1 -224.8927918045908 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 8.822147 GB ] [ VIRT MEM : 14.403496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 148.080778 s ] [ CPU TIME: 9199.587291 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 8.822147 GB ] [ VIRT MEM : 14.403496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 148.081646 s ] [ CPU TIME: 9199.650264 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 8.822365 GB ] [ VIRT MEM : 14.409466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 148.082616 s ] [ CPU TIME: 9199.719522 s ] <<<<< .. .. >>>>> [ RES MEM : 8.822365 GB ] [ VIRT MEM : 14.409466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 148.082993 s ] [ CPU TIME: 9199.746518 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 8.822365 GB ] [ VIRT MEM : 14.409466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 148.083360 s ] [ CPU TIME: 9199.773212 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.8927918045908 * Estimated memory/thread (Gb) 0.2384185791015625E-06 * Number of virtual MOs 0 * Number of active MOs 201 Active MOs: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 8.824402 GB ] [ VIRT MEM : 14.426155 GB ] <<<<< .. .. >>>>> [ WALL TIME: 148.127614 s ] [ CPU TIME: 9202.266822 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 8.824425 GB ] [ VIRT MEM : 14.426155 GB ] <<<<< .. .. >>>>> [ WALL TIME: 155.988368 s ] [ CPU TIME: 9222.396578 s ] <<<<< .. .. >>>>> [ RES MEM : 8.824627 GB ] [ VIRT MEM : 14.426155 GB ] <<<<< .. .. >>>>> [ WALL TIME: 155.995806 s ] [ CPU TIME: 9222.911602 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 5 * Number of unique beta determinants 5 * Number of unique alpha determinants 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.824883 GB ] [ VIRT MEM : 14.426163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 157.460344 s ] [ CPU TIME: 9237.434948 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio -0.2507208206863066E-02 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.89279180 # PT2 -1.18752237 0.00000000 # rPT2 -0.79497522 0.00000000 # # E+PT2 -226.08031418 0.00000000 # E+rPT2 -225.68776702 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -224.892791804591 Variance = 3.83283640127353 PT norm = 0.702698655539853 PT2 = -1.18752237116673 rPT2 = -0.794975215831683 E+PT2 = -226.080314175758 +/- 0.000000000000000E+000 E+rPT2 = -225.687767020423 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 8.824883 GB ] [ VIRT MEM : 14.426163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 157.461966 s ] [ CPU TIME: 9237.551431 s ] <<<<< .. Energy components ================= Vnn : Nucleus-Nucleus potential energy Ven : Electron-Nucleus potential energy Vee : Electron-Electron potential energy Vecp : Potential energy of the pseudo-potentials T : Electronic kinetic energy State 1 --------- Vnn = 163.504349721064 Ven = -853.209486432738 Vee = 239.952969734381 Vecp = 0.000000000000000E+000 T = 224.859375172702 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 8.825748 GB ] [ VIRT MEM : 14.426163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 157.523842 s ] [ CPU TIME: 9241.935939 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 8.825748 GB ] [ VIRT MEM : 14.426163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 157.527175 s ] [ CPU TIME: 9242.165246 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 8.825748 GB ] [ VIRT MEM : 14.426163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 157.530444 s ] [ CPU TIME: 9242.390585 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 8.826183 GB ] [ VIRT MEM : 14.426163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 157.555548 s ] [ CPU TIME: 9244.150860 s ] <<<<< .. * Energy of state 1 -224.9168820464424 * S^2 of state 1 0.000000000000000 * Saved determinants 5 -------------------------------------------------------------------------------- * Number of unique beta determinants 5 * Number of unique alpha determinants 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.826355 GB ] [ VIRT MEM : 14.426163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 157.604200 s ] [ CPU TIME: 9247.590857 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 8.826355 GB ] [ VIRT MEM : 14.426163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 157.604578 s ] [ CPU TIME: 9247.618017 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9168820464424 .. >>>>> [ RES MEM : 8.832897 GB ] [ VIRT MEM : 14.432133 GB ] <<<<< .. .. >>>>> [ WALL TIME: 157.614161 s ] [ CPU TIME: 9248.296320 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 8.832897 GB ] [ VIRT MEM : 14.432133 GB ] <<<<< .. .. >>>>> [ WALL TIME: 157.614532 s ] [ CPU TIME: 9248.323129 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 5 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2289864551275968E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.9603633871 0.103 3.7797445065 0.3705120531 3.7965 4 -226.0461813382 0.00 3.7837542014 0.4366845862 3.7967 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.838753 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 161.441148 s ] [ CPU TIME: 9281.355742 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 8.838753 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 161.441520 s ] [ CPU TIME: 9281.381797 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2734904178896818E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.91688205 # PT2 -1.12929929 0.00000000 # rPT2 -0.78604539 0.00000000 # # E+PT2 -226.04618134 0.00000000 # E+rPT2 -225.70292743 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -224.916882046442 Variance = 3.78375420137483 PT norm = 0.660821145402316 PT2 = -1.12929929179913 rPT2 = -0.786045387162947 E+PT2 = -226.046181338242 +/- 0.000000000000000E+000 E+rPT2 = -225.702927433605 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.285131114297 Vee = 239.953823976178 Vecp = 0.000000000000000E+000 T = 224.910075370613 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7950 -227.03741808 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 8.838943 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 161.492916 s ] [ CPU TIME: 9284.822246 s ] <<<<< .. * Energy of state 1 -224.9293884254357 * S^2 of state 1 0.2363634578965737E-02 * Saved determinants 10 -------------------------------------------------------------------------------- * Number of unique beta determinants 7 * Number of unique alpha determinants 7 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.839115 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 161.543972 s ] [ CPU TIME: 9288.277583 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 8.839115 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 161.544345 s ] [ CPU TIME: 9288.303536 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9293884254357 .. >>>>> [ RES MEM : 8.839115 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 161.549393 s ] [ CPU TIME: 9288.650395 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 8.839115 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 161.549760 s ] [ CPU TIME: 9288.675917 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) 0.2299601100385189E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.9383860541 0.108 3.8656989089 0.3372250828 3.7546 9 -226.0274953365 0.00 3.7554884196 0.4064950445 3.7548 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.839195 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 165.321991 s ] [ CPU TIME: 9338.019474 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 8.839195 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 165.322364 s ] [ CPU TIME: 9338.045101 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4244619425667052E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.92938843 # PT2 -1.09810691 0.00000000 # rPT2 -0.78073998 0.00000000 # # E+PT2 -226.02749534 0.00000000 # E+rPT2 -225.71012840 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 2.363634578965737E-003 E = -224.929388425436 Variance = 3.75548841958625 PT norm = 0.637569638979866 PT2 = -1.09810691110441 rPT2 = -0.780739978686942 E+PT2 = -226.027495336540 +/- 0.000000000000000E+000 E+rPT2 = -225.710128404123 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.319100842888 Vee = 239.950377496785 Vecp = 0.000000000000000E+000 T = 224.934985199603 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7860 -226.76981789 -0.7950 -226.94734015 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 8.839233 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 165.372699 s ] [ CPU TIME: 9341.364012 s ] <<<<< .. * Energy of state 1 -224.9434015279857 * S^2 of state 1 0.6968594978405529E-02 * Saved determinants 20 -------------------------------------------------------------------------------- * Number of unique beta determinants 11 * Number of unique alpha determinants 11 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.839340 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 165.421291 s ] [ CPU TIME: 9344.547601 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 8.839340 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 165.421618 s ] [ CPU TIME: 9344.569963 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9434015279857 .. >>>>> [ RES MEM : 8.839340 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 165.425903 s ] [ CPU TIME: 9344.855592 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 8.839340 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 165.426230 s ] [ CPU TIME: 9344.877841 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 20 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2319074198603630E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.8820387656 0.154 3.5801508521 0.3101727572 4.1932 19 -226.0101191350 0.00 3.7183685048 0.3828639306 4.2216 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.839363 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 169.669914 s ] [ CPU TIME: 9438.851865 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 8.839363 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 169.670286 s ] [ CPU TIME: 9438.877216 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5929423874940491E-01 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.94340153 # PT2 -1.06671761 0.00000000 # rPT2 -0.77138291 0.00000000 # # E+PT2 -226.01011914 0.00000000 # E+rPT2 -225.71478444 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 6.968594978405529E-003 E = -224.943401527986 Variance = 3.71836850475966 PT norm = 0.618759994307717 PT2 = -1.06671760702947 rPT2 = -0.771382912996234 E+PT2 = -226.010119135015 +/- 0.000000000000000E+000 E+rPT2 = -225.714784440982 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.350978363152 Vee = 239.941173299965 Vecp = 0.000000000000000E+000 T = 224.962053814138 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7807 -226.09862136 -0.7860 -226.31174926 -0.7950 -226.60575558 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 8.839844 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 169.788897 s ] [ CPU TIME: 9446.621742 s ] <<<<< .. * Energy of state 1 -224.9596192819849 * S^2 of state 1 0.1780107864433090E-01 * Saved determinants 40 -------------------------------------------------------------------------------- * Number of unique beta determinants 17 * Number of unique alpha determinants 17 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.839928 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 169.862622 s ] [ CPU TIME: 9451.598314 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 8.839928 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 169.862993 s ] [ CPU TIME: 9451.624071 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9596192819849 .. >>>>> [ RES MEM : 8.839928 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 169.868237 s ] [ CPU TIME: 9451.984463 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 8.839928 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< .. .. >>>>> [ WALL TIME: 169.868605 s ] [ CPU TIME: 9452.010127 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 40 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2358020395040512E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.8426258510 0.175 3.6377636820 0.2766939749 5.2337 39 -225.9894232421 0.00 3.6655073439 0.3592233797 5.2343 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.840015 GB ] [ VIRT MEM : 14.437527 GB ] <<<<< .. .. >>>>> [ WALL TIME: 175.127147 s ] [ CPU TIME: 9647.925232 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 8.840015 GB ] [ VIRT MEM : 14.437527 GB ] <<<<< .. .. >>>>> [ WALL TIME: 175.127517 s ] [ CPU TIME: 9647.947856 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7883381464073939E-01 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.95961928 # PT2 -1.02980396 0.00000000 # rPT2 -0.75764144 0.00000000 # # E+PT2 -225.98942324 0.00000000 # E+rPT2 -225.71726072 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 1.780107864433090E-002 E = -224.959619281985 Variance = 3.66550734387456 PT norm = 0.599352467023283 PT2 = -1.02980396016354 rPT2 = -0.757641441078251 E+PT2 = -225.989423242148 +/- 0.000000000000000E+000 E+rPT2 = -225.717260723063 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.372701858401 Vee = 239.921011384662 Vecp = 0.000000000000000E+000 T = 224.987721470690 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7714 -225.85379151 -0.7807 -225.94442893 -0.7860 -226.06978656 -0.7950 -226.28719798 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 8.840988 GB ] [ VIRT MEM : 14.439438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 175.182195 s ] [ CPU TIME: 9651.327569 s ] <<<<< .. * Energy of state 1 -224.9797587937194 * S^2 of state 1 0.1189149902799937E-01 * Saved determinants 80 -------------------------------------------------------------------------------- * Number of unique beta determinants 35 * Number of unique alpha determinants 35 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.841240 GB ] [ VIRT MEM : 14.439606 GB ] <<<<< .. .. >>>>> [ WALL TIME: 175.244380 s ] [ CPU TIME: 9655.427672 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 8.841240 GB ] [ VIRT MEM : 14.439606 GB ] <<<<< .. .. >>>>> [ WALL TIME: 175.244756 s ] [ CPU TIME: 9655.453424 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9797587937194 .. >>>>> [ RES MEM : 8.841240 GB ] [ VIRT MEM : 14.439606 GB ] <<<<< .. .. >>>>> [ WALL TIME: 175.250001 s ] [ CPU TIME: 9655.808912 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 8.841240 GB ] [ VIRT MEM : 14.439606 GB ] <<<<< .. .. >>>>> [ WALL TIME: 175.250371 s ] [ CPU TIME: 9655.834143 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 80 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2435912787914276E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.8341233802 0.162 3.6056989389 0.2596181886 7.7601 70 -225.9597362162 0.960E-02 3.6308676049 0.3266105633 8.7970 75 -225.9606989766 0.897E-02 3.6270897425 0.3275331404 9.8337 76 -225.9700358043 0.00 3.6076184079 0.3346313437 9.8338 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.848747 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< .. .. >>>>> [ WALL TIME: 185.111755 s ] [ CPU TIME: 10149.791360 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 8.848747 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< .. .. >>>>> [ WALL TIME: 185.112143 s ] [ CPU TIME: 10149.815551 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1027599525489090 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.97975879 # PT2 -0.99027701 0.00000000 # rPT2 -0.74198543 0.00000000 # # E+PT2 -225.97003580 0.00000000 # E+rPT2 -225.72174422 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 1.189149902799937E-002 E = -224.979758793719 Variance = 3.60761840792695 PT norm = 0.578473286946020 PT2 = -0.990277010549334 rPT2 = -0.741985429321980 E+PT2 = -225.970035804269 +/- 0.000000000000000E+000 E+rPT2 = -225.721744223041 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.387527502516 Vee = 239.894987935368 Vecp = 0.000000000000000E+000 T = 225.008431052365 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7576 -225.93423076 -0.7714 -225.89801591 -0.7807 -225.93169255 -0.7860 -226.00250967 -0.7950 -226.14112215 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 8.849342 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< .. .. >>>>> [ WALL TIME: 185.178921 s ] [ CPU TIME: 10154.145407 s ] <<<<< .. * Energy of state 1 -225.0038188958702 * S^2 of state 1 0.1544912496249237E-01 * Saved determinants 160 -------------------------------------------------------------------------------- * Number of unique beta determinants 58 * Number of unique alpha determinants 58 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.849400 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.087402 s ] [ CPU TIME: 10170.788430 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 8.849400 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.087808 s ] [ CPU TIME: 10170.816380 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.0038188958702 .. >>>>> [ RES MEM : 8.849400 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.093239 s ] [ CPU TIME: 10171.201591 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 8.849400 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.093620 s ] [ CPU TIME: 10171.229065 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 160 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2591697573661804E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.8107021706 0.161 3.5405194438 0.2363838028 9.4967 70 -225.9370196992 0.955E-02 3.5552703960 0.3005119727 10.8125 72 -225.9391582239 0.949E-02 3.5645403655 0.3010128184 12.2595 116 -225.9434255800 0.589E-02 3.5350739733 0.3057555454 13.4986 140 -225.9454789556 0.496E-02 3.5328194816 0.3070389039 15.1117 152 -225.9466268737 0.464E-02 3.5381463073 0.3072326260 16.2061 154 -225.9493328013 0.00 3.5367971392 0.3085702557 16.2063 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.850140 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< .. .. >>>>> [ WALL TIME: 202.324206 s ] [ CPU TIME: 11144.657697 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 8.850140 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< .. .. >>>>> [ WALL TIME: 202.324574 s ] [ CPU TIME: 11144.681153 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1311203873141441 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.00381890 # PT2 -0.94551391 0.00000000 # rPT2 -0.72255494 0.00000000 # # E+PT2 -225.94933280 0.00000000 # E+rPT2 -225.72637384 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 1.544912496249237E-002 E = -225.003818895870 Variance = 3.53679713918089 PT norm = 0.555491004141993 PT2 = -0.945513905452268 rPT2 = -0.722554942194521 E+PT2 = -225.949332801322 +/- 0.000000000000000E+000 E+rPT2 = -225.726373838065 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.406447389756 Vee = 239.863757626164 Vecp = 0.000000000000000E+000 T = 225.034521146658 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7420 -225.89853376 -0.7576 -225.91355499 -0.7714 -225.90171822 -0.7807 -225.91993340 -0.7860 -225.96396097 -0.7950 -226.05489828 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 8.856541 GB ] [ VIRT MEM : 14.449356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 202.462958 s ] [ CPU TIME: 11153.760967 s ] <<<<< .. * Energy of state 1 -225.0335820647977 * S^2 of state 1 0.2154315181978051E-01 * Saved determinants 320 -------------------------------------------------------------------------------- * Number of unique beta determinants 117 * Number of unique alpha determinants 117 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.856575 GB ] [ VIRT MEM : 14.449356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 202.529651 s ] [ CPU TIME: 11157.901377 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 8.856575 GB ] [ VIRT MEM : 14.449356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 202.529989 s ] [ CPU TIME: 11157.924500 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.0335820647977 .. >>>>> [ RES MEM : 8.856575 GB ] [ VIRT MEM : 14.449356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 202.535918 s ] [ CPU TIME: 11158.326306 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 8.856575 GB ] [ VIRT MEM : 14.449356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 202.536277 s ] [ CPU TIME: 11158.350928 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 320 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2903267145156860E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.7640656078 0.185 3.3786945879 0.2059851322 13.0633 96 -225.9106232199 0.920E-02 3.4188512569 0.2727115658 15.2623 137 -225.9194921219 0.801E-02 3.4326707188 0.2765017930 16.6444 142 -225.9196744383 0.773E-02 3.4308554939 0.2767255748 17.6863 147 -225.9215035918 0.766E-02 3.4428050212 0.2768461586 19.3683 183 -225.9254401151 0.644E-02 3.4477703759 0.2786231825 20.5447 195 -225.9235256347 0.633E-02 3.4400971812 0.2780246628 21.6699 214 -225.9260120124 0.604E-02 3.4539442287 0.2783082706 23.2213 222 -225.9239229208 0.617E-02 3.4471922696 0.2775834980 24.3023 230 -225.9248133183 0.602E-02 3.4496954661 0.2778708193 25.3053 266 -225.9274922831 0.554E-02 3.4550440712 0.2789591852 26.5590 286 -225.9252326389 0.538E-02 3.4482301667 0.2781285695 28.0025 300 -225.9245348059 0.537E-02 3.4540781689 0.2773231480 29.2014 313 -225.9283084069 0.00 3.4538566166 0.2793840823 29.7333 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.857731 GB ] [ VIRT MEM : 14.449585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 232.293332 s ] [ CPU TIME: 13126.296998 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 8.857731 GB ] [ VIRT MEM : 14.449585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 232.293695 s ] [ CPU TIME: 13126.320290 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1656065688485564 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.03358206 # PT2 -0.89472634 0.00000000 # rPT2 -0.69934147 0.00000000 # # E+PT2 -225.92830841 0.00000000 # E+rPT2 -225.73292353 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 2.154315181978051E-002 E = -225.033582064798 Variance = 3.45385661657800 PT norm = 0.528567954258408 PT2 = -0.894726342121243 rPT2 = -0.699341467915166 E+PT2 = -225.928308406919 +/- 0.000000000000000E+000 E+rPT2 = -225.732923532713 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.417006280880 Vee = 239.820308655892 Vecp = 0.000000000000000E+000 T = 225.058765839127 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7226 -225.93024312 -0.7420 -225.91656749 -0.7576 -225.91862226 -0.7714 -225.91061965 -0.7807 -225.92006355 -0.7860 -225.94792868 -0.7950 -226.00847463 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 8.869709 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 232.580433 s ] [ CPU TIME: 13145.815743 s ] <<<<< .. * Energy of state 1 -225.0721995250705 * S^2 of state 1 0.3173850213944733E-01 * Saved determinants 640 -------------------------------------------------------------------------------- * Number of unique beta determinants 184 * Number of unique alpha determinants 184 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.869709 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 233.114139 s ] [ CPU TIME: 13161.720982 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 8.869709 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 233.114506 s ] [ CPU TIME: 13161.747103 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.0721995250705 .. >>>>> [ RES MEM : 8.869709 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 233.120913 s ] [ CPU TIME: 13162.193762 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 8.869709 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 233.121276 s ] [ CPU TIME: 13162.219470 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 640 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3526406288146973E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.7403717954 0.178 3.1560727042 0.1817360780 18.9766 141 -225.8889456194 0.921E-02 3.2672686909 0.2445284359 20.1951 166 -225.8918294306 0.841E-02 3.2759507112 0.2454608684 22.6725 197 -225.8974163543 0.833E-02 3.2981547921 0.2470206258 24.5766 201 -225.8983193135 0.822E-02 3.3095736613 0.2468013007 26.8729 242 -225.8983026592 0.711E-02 3.3169143420 0.2462425395 28.7156 273 -225.9008857016 0.683E-02 3.3284683096 0.2468884836 30.6096 279 -225.9012115126 0.670E-02 3.3310561799 0.2468552553 32.1971 306 -225.9010838284 0.643E-02 3.3346794925 0.2465292641 34.0767 319 -225.9008112428 0.617E-02 3.3304109063 0.2466689253 35.9136 344 -225.9017193357 0.580E-02 3.3338087657 0.2469145087 37.0446 366 -225.8996136062 0.559E-02 3.3261834854 0.2462726961 38.0686 378 -225.8993335619 0.545E-02 3.3304038949 0.2458783294 39.3138 386 -225.8992312082 0.534E-02 3.3283216370 0.2459628476 40.5734 409 -225.9005367009 0.522E-02 3.3368058992 0.2460795353 41.7876 414 -225.9024093705 0.551E-02 3.3445470563 0.2465573995 43.8528 448 -225.9028338846 0.519E-02 3.3400130911 0.2470842982 44.9247 455 -225.9027040555 0.511E-02 3.3383195813 0.2471284834 46.3346 483 -225.9043685228 0.495E-02 3.3445152630 0.2476366380 47.5126 488 -225.9037250866 0.493E-02 3.3423692412 0.2474054238 48.7206 508 -225.9042009175 0.481E-02 3.3427673692 0.2476255118 50.3882 536 -225.9037214194 0.476E-02 3.3469931393 0.2471104753 51.4637 548 -225.9035171911 0.466E-02 3.3444298214 0.2471727934 52.4935 567 -225.9038014529 0.454E-02 3.3430694636 0.2474261853 53.5048 575 -225.9037772090 0.453E-02 3.3442971071 0.2473015311 54.5752 589 -225.9028684701 0.447E-02 3.3399166119 0.2470862529 55.7191 621 -225.9029704780 0.428E-02 3.3365102778 0.2473803407 56.7763 626 -225.9039998078 0.00 3.3349828873 0.2479933565 57.2903 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.870346 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 290.437386 s ] [ CPU TIME: 17114.588515 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 8.870346 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 290.437749 s ] [ CPU TIME: 17114.611153 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2102302268998099 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.07219953 # PT2 -0.83180028 0.00000000 # rPT2 -0.66651018 0.00000000 # # E+PT2 -225.90399981 0.00000000 # E+rPT2 -225.73870971 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 3.173850213944733E-002 E = -225.072199525070 Variance = 3.33498288732295 PT norm = 0.497989313612460 PT2 = -0.831800282694446 rPT2 = -0.666510184834441 E+PT2 = -225.903999807765 +/- 0.000000000000000E+000 E+rPT2 = -225.738709709905 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.420312566551 Vee = 239.754444222550 Vecp = 0.000000000000000E+000 T = 225.089319097868 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6993 -225.85617530 -0.7226 -225.88386694 -0.7420 -225.89106057 -0.7576 -225.89793368 -0.7714 -225.89726709 -0.7807 -225.90487030 -0.7860 -225.92390422 =========== =================== * Number of unique alpha determinants 325 * Number of unique beta determinants 325 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 8.870495 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 290.515803 s ] [ CPU TIME: 17119.574517 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 8.870495 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 290.516900 s ] [ CPU TIME: 17119.650260 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 8.870495 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 290.518012 s ] [ CPU TIME: 17119.726280 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 8.870495 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 290.518733 s ] [ CPU TIME: 17119.775775 s ] <<<<< .. .. >>>>> [ RES MEM : 8.870495 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 290.519139 s ] [ CPU TIME: 17119.803603 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1280 * Number of threads for diagonalization 72 * Memory(Gb) 0.3131978213787079E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.0723174357 0.031766 0.209E-01 2 -225.1179690654 0.035792 0.161E-02 3 -225.1185760667 0.034223 0.790E-04 4 -225.1186407572 0.034556 0.110E-05 5 -225.1186425133 0.034552 0.211E-07 6 -225.1186425495 0.034539 0.542E-09 7 -225.1186425505 0.034538 0.122E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 8.871078 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 290.587156 s ] [ CPU TIME: 17124.539961 s ] <<<<< .. .. >>>>> [ RES MEM : 8.871078 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 290.587558 s ] [ CPU TIME: 17124.568858 s ] <<<<< .. * Energy of state 1 -225.1186425505148 * S^2 of state 1 0.3453819011665903E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.871220 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 290.688841 s ] [ CPU TIME: 17130.072894 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 8.871220 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 290.689214 s ] [ CPU TIME: 17130.099655 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 60 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.1186425505148 .. >>>>> [ RES MEM : 8.871220 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 290.700745 s ] [ CPU TIME: 17130.913331 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 8.871220 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 290.701123 s ] [ CPU TIME: 17130.940206 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 60 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4772860407829285E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.8792160612 0.894E-03 3.1915882227 0.2143074831 32.9960 4 -225.8787013872 0.800E-03 3.1887800571 0.2142098661 34.3593 5 -225.8788000913 0.591E-03 3.1900348528 0.2141995065 37.8605 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.869324 GB ] [ VIRT MEM : 14.452648 GB ] <<<<< .. .. >>>>> [ WALL TIME: 330.641625 s ] [ CPU TIME: 19760.286737 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 8.869324 GB ] [ VIRT MEM : 14.452648 GB ] <<<<< .. .. >>>>> [ WALL TIME: 330.641980 s ] [ CPU TIME: 19760.308408 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 60 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2633927887601599 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.11864255 # PT2 -0.76015754 0.00059075 # rPT2 -0.62605654 0.00048653 # # E+PT2 -225.87880009 0.00059075 # E+rPT2 -225.74469909 0.00048653 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 3.453819011665903E-002 E = -225.118642550515 Variance = 3.19003485283070 PT norm = 0.462816925493097 PT2 = -0.760157540751914 rPT2 = -0.626056539035159 E+PT2 = -225.878800091267 +/- 5.907454187267229E-004 E+rPT2 = -225.744699089550 +/- 4.865307682577203E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.424120971739 Vee = 239.681121914997 Vecp = 0.000000000000000E+000 T = 225.120006785163 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6665 -225.83739012 -0.6993 -225.84514553 -0.7226 -225.86147047 -0.7420 -225.87006386 -0.7576 -225.87752568 -0.7714 -225.88004802 -0.7807 -225.88668398 =========== =================== * Number of unique alpha determinants 559 * Number of unique beta determinants 559 .. >>>>> [ RES MEM : 8.869591 GB ] [ VIRT MEM : 14.452648 GB ] <<<<< .. .. >>>>> [ WALL TIME: 330.712536 s ] [ CPU TIME: 19764.701025 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2560 * Number of threads for diagonalization 72 * Memory(Gb) 0.5771845579147339E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.1186715697 0.034505 0.227E-01 2 -225.1725916716 0.039857 0.193E-02 3 -225.1733543299 0.038200 0.659E-04 4 -225.1734314386 0.038367 0.114E-05 5 -225.1734334712 0.038357 0.317E-07 6 -225.1734335284 0.038354 0.832E-09 7 -225.1734335299 0.038354 0.196E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 8.871044 GB ] [ VIRT MEM : 14.453804 GB ] <<<<< .. .. >>>>> [ WALL TIME: 330.755333 s ] [ CPU TIME: 19767.605067 s ] <<<<< .. .. >>>>> [ RES MEM : 8.871044 GB ] [ VIRT MEM : 14.453804 GB ] <<<<< .. .. >>>>> [ WALL TIME: 330.755719 s ] [ CPU TIME: 19767.631996 s ] <<<<< .. * Energy of state 1 -225.1734335299114 * S^2 of state 1 0.3835412144423875E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.871056 GB ] [ VIRT MEM : 14.453804 GB ] <<<<< .. .. >>>>> [ WALL TIME: 331.036565 s ] [ CPU TIME: 19783.655088 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 8.871056 GB ] [ VIRT MEM : 14.453804 GB ] <<<<< .. .. >>>>> [ WALL TIME: 331.036965 s ] [ CPU TIME: 19783.683629 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 76 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.1734335299114 .. >>>>> [ RES MEM : 8.871056 GB ] [ VIRT MEM : 14.453804 GB ] <<<<< .. .. >>>>> [ WALL TIME: 331.047221 s ] [ CPU TIME: 19784.408232 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 8.871056 GB ] [ VIRT MEM : 14.453804 GB ] <<<<< .. .. >>>>> [ WALL TIME: 331.047613 s ] [ CPU TIME: 19784.436491 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 76 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7265464663505554E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.8552125151 0.744E-03 3.0179445182 0.1803190323 60.3417 7 -225.8550391013 0.770E-03 3.0180810286 0.1802307966 62.4571 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.875595 GB ] [ VIRT MEM : 14.452663 GB ] <<<<< .. .. >>>>> [ WALL TIME: 398.134908 s ] [ CPU TIME: 24341.333098 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 8.875595 GB ] [ VIRT MEM : 14.452663 GB ] <<<<< .. .. >>>>> [ WALL TIME: 398.135283 s ] [ CPU TIME: 24341.356047 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 76 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3254642799235350 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.17343353 # PT2 -0.68160557 0.00077048 # rPT2 -0.57751888 0.00065282 # # E+PT2 -225.85503910 0.00077048 # E+rPT2 -225.75095241 0.00065282 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 3.835412144423875E-002 E = -225.173433529911 Variance = 3.01808102862384 PT norm = 0.424535977992536 PT2 = -0.681605571419340 rPT2 = -0.577518883066840 E+PT2 = -225.855039101331 +/- 7.704799501308578E-004 E+rPT2 = -225.750952412978 +/- 6.528214247110573E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.414203312048 Vee = 239.589707995726 Vecp = 0.000000000000000E+000 T = 225.146712065347 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6261 -225.82535676 -0.6665 -225.83036474 -0.6993 -225.83632501 -0.7226 -225.84705781 -0.7420 -225.85438053 -0.7576 -225.86094101 -0.7714 -225.86435918 =========== =================== * Number of unique alpha determinants 980 * Number of unique beta determinants 980 .. >>>>> [ RES MEM : 8.876225 GB ] [ VIRT MEM : 14.452663 GB ] <<<<< .. .. >>>>> [ WALL TIME: 398.212643 s ] [ CPU TIME: 24346.159452 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5120 * Number of threads for diagonalization 72 * Memory(Gb) 0.1086230948567390E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.1735124614 0.038432 0.238E-01 2 -225.2347424694 0.040454 0.164E-02 3 -225.2355444522 0.038764 0.751E-04 4 -225.2356327946 0.039044 0.153E-05 5 -225.2356355630 0.039044 0.528E-07 6 -225.2356356552 0.039034 0.114E-08 7 -225.2356356575 0.039034 0.313E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 8.880997 GB ] [ VIRT MEM : 14.457264 GB ] <<<<< .. .. >>>>> [ WALL TIME: 398.303614 s ] [ CPU TIME: 24352.502595 s ] <<<<< .. .. >>>>> [ RES MEM : 8.879807 GB ] [ VIRT MEM : 14.454964 GB ] <<<<< .. .. >>>>> [ WALL TIME: 398.304199 s ] [ CPU TIME: 24352.544744 s ] <<<<< .. * Energy of state 1 -225.2356356574756 * S^2 of state 1 0.3903397281146177E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.880749 GB ] [ VIRT MEM : 14.458874 GB ] <<<<< .. .. >>>>> [ WALL TIME: 398.553942 s ] [ CPU TIME: 24363.412196 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 8.880749 GB ] [ VIRT MEM : 14.458874 GB ] <<<<< .. .. >>>>> [ WALL TIME: 398.554329 s ] [ CPU TIME: 24363.440657 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 93 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.2356356574756 .. >>>>> [ RES MEM : 8.882236 GB ] [ VIRT MEM : 14.458874 GB ] <<<<< .. .. >>>>> [ WALL TIME: 398.563026 s ] [ CPU TIME: 24364.063867 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 8.882236 GB ] [ VIRT MEM : 14.458874 GB ] <<<<< .. .. >>>>> [ WALL TIME: 398.563408 s ] [ CPU TIME: 24364.091775 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 93 * pt2_n_tasks_max 1 * Number of tasks 5120 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1225062847137451 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.8364453521 0.725E-03 2.8284494572 0.1476932595 120.3661 14 -225.8365070076 0.330E-03 2.8275682910 0.1477368493 122.5676 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.980919 GB ] [ VIRT MEM : 14.550560 GB ] <<<<< .. .. >>>>> [ WALL TIME: 529.447498 s ] [ CPU TIME: 33735.508928 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 8.980919 GB ] [ VIRT MEM : 14.550560 GB ] <<<<< .. .. >>>>> [ WALL TIME: 529.447934 s ] [ CPU TIME: 33735.540168 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 93 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3943341762303880 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.23563566 # PT2 -0.60087135 0.00032972 # rPT2 -0.52352711 0.00028728 # # E+PT2 -225.83650701 0.00032972 # E+rPT2 -225.75916276 0.00028728 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 3.903397281146177E-002 E = -225.235635657476 Variance = 2.82756829100550 PT norm = 0.384365515178264 PT2 = -0.600871350117316 rPT2 = -0.523527105107448 E+PT2 = -225.836507007593 +/- 3.297172704267235E-004 E+rPT2 = -225.759162762583 +/- 2.872760168324385E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.416311393205 Vee = 239.493117998005 Vecp = 0.000000000000000E+000 T = 225.183208016661 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5775 -225.83877378 -0.6261 -225.83293614 -0.6665 -225.83315489 -0.6993 -225.83587466 -0.7226 -225.84236941 -0.7420 -225.84753124 -0.7576 -225.85244658 =========== =================== * Number of unique alpha determinants 1775 * Number of unique beta determinants 1775 .. >>>>> [ RES MEM : 8.982834 GB ] [ VIRT MEM : 14.550560 GB ] <<<<< .. .. >>>>> [ WALL TIME: 529.553409 s ] [ CPU TIME: 33742.980080 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10240 * Number of threads for diagonalization 72 * Memory(Gb) 0.2085396647453308E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.2356741135 0.039009 0.234E-01 2 -225.3015413210 0.036615 0.163E-02 3 -225.3024440540 0.035020 0.719E-04 4 -225.3025423428 0.035116 0.175E-05 5 -225.3025454379 0.035104 0.811E-07 6 -225.3025455852 0.035093 0.342E-08 7 -225.3025455917 0.035094 0.126E-09 8 -225.3025455920 0.035094 0.471E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 8.993206 GB ] [ VIRT MEM : 14.559738 GB ] <<<<< .. .. >>>>> [ WALL TIME: 529.723948 s ] [ CPU TIME: 33755.228514 s ] <<<<< .. .. >>>>> [ RES MEM : 8.990578 GB ] [ VIRT MEM : 14.555149 GB ] <<<<< .. .. >>>>> [ WALL TIME: 529.724722 s ] [ CPU TIME: 33755.285021 s ] <<<<< .. * Energy of state 1 -225.3025455919541 * S^2 of state 1 0.3509376532189801E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.989609 GB ] [ VIRT MEM : 14.552433 GB ] <<<<< .. .. >>>>> [ WALL TIME: 530.181499 s ] [ CPU TIME: 33773.710974 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 8.989609 GB ] [ VIRT MEM : 14.552433 GB ] <<<<< .. .. >>>>> [ WALL TIME: 530.181912 s ] [ CPU TIME: 33773.740756 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 * PT2 Energy denominator -225.3025455919541 .. >>>>> [ RES MEM : 8.987392 GB ] [ VIRT MEM : 14.550560 GB ] <<<<< .. .. >>>>> [ WALL TIME: 530.192024 s ] [ CPU TIME: 33774.466623 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 8.987392 GB ] [ VIRT MEM : 14.550560 GB ] <<<<< .. .. >>>>> [ WALL TIME: 530.192418 s ] [ CPU TIME: 33774.495395 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 * Number of tasks 10608 * Number of fragmented tasks 368 * Number of threads for PT2 72 * Memory (Gb) 0.2222455322742462 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.8187607655 0.730E-03 2.5902047330 0.1174437741 117.8961 8 -225.8213724604 0.100E-02 2.6059530376 0.1179199997 124.2678 9 -225.8216854520 0.888E-03 2.6080732137 0.1179719061 139.4630 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.154423 GB ] [ VIRT MEM : 14.696537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 669.710443 s ] [ CPU TIME: 43777.527974 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 9.154423 GB ] [ VIRT MEM : 14.696537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 669.710859 s ] [ CPU TIME: 43777.557852 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4675545132601303 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.30254559 # PT2 -0.51913986 0.00088778 # rPT2 -0.46435859 0.00079410 # # E+PT2 -225.82168545 0.00088778 # E+rPT2 -225.76690418 0.00079410 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 3.509376532189801E-002 E = -225.302545591954 Variance = 2.60807321374284 PT norm = 0.343470386048643 PT2 = -0.519139860001502 rPT2 = -0.464358591814733 E+PT2 = -225.821685451956 +/- 8.877818483222722E-004 E+rPT2 = -225.766904183769 +/- 7.941003199492692E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.429582253296 Vee = 239.399750737621 Vecp = 0.000000000000000E+000 T = 225.222936202658 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5235 -225.82765939 -0.5775 -225.83247858 -0.6261 -225.83147637 -0.6665 -225.83195419 -0.6993 -225.83383629 -0.7226 -225.83824715 -0.7420 -225.84206750 =========== =================== * Number of unique alpha determinants 3151 * Number of unique beta determinants 3151 .. >>>>> [ RES MEM : 9.155346 GB ] [ VIRT MEM : 14.696537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 669.843493 s ] [ CPU TIME: 43786.897368 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20480 * Number of threads for diagonalization 72 * Memory(Gb) 0.3997549414634705E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.3025592039 0.035107 0.219E-01 2 -225.3712896481 0.031254 0.126E-02 3 -225.3721625687 0.030009 0.801E-04 4 -225.3722729812 0.030092 0.198E-05 5 -225.3722766174 0.030081 0.109E-06 6 -225.3722768208 0.030071 0.367E-08 7 -225.3722768293 0.030070 0.142E-09 8 -225.3722768297 0.030070 0.533E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 9.174603 GB ] [ VIRT MEM : 14.719688 GB ] <<<<< .. .. >>>>> [ WALL TIME: 670.341650 s ] [ CPU TIME: 43822.528774 s ] <<<<< .. .. >>>>> [ RES MEM : 9.166447 GB ] [ VIRT MEM : 14.705818 GB ] <<<<< .. .. >>>>> [ WALL TIME: 670.343241 s ] [ CPU TIME: 43822.643512 s ] <<<<< .. * Energy of state 1 -225.3722768296676 * S^2 of state 1 0.3007019662132597E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.159302 GB ] [ VIRT MEM : 14.696537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 673.224897 s ] [ CPU TIME: 43864.020941 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 9.159302 GB ] [ VIRT MEM : 14.696537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 673.225326 s ] [ CPU TIME: 43864.052199 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -225.3722768296676 .. >>>>> [ RES MEM : 9.165218 GB ] [ VIRT MEM : 14.701443 GB ] <<<<< .. .. >>>>> [ WALL TIME: 673.252074 s ] [ CPU TIME: 43865.961298 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 9.165218 GB ] [ VIRT MEM : 14.701443 GB ] <<<<< .. .. >>>>> [ WALL TIME: 673.252490 s ] [ CPU TIME: 43865.991553 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 21420 * Number of fragmented tasks 470 * Number of threads for PT2 72 * Memory (Gb) 0.4216868340969085 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.8154205807 0.464E-03 2.3926073236 0.0924581765 157.1572 7 -225.8135229742 0.182E-02 2.3821951402 0.0920692532 158.4325 8 -225.8137685441 0.151E-02 2.3833426391 0.0921338793 173.4642 9 -225.8136645140 0.131E-02 2.3826090300 0.0921206794 186.4577 10 -225.8134416000 0.119E-02 2.3811146703 0.0920863703 195.4298 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.402122 GB ] [ VIRT MEM : 14.881672 GB ] <<<<< .. .. >>>>> [ WALL TIME: 868.783999 s ] [ CPU TIME: 57895.756306 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 9.402122 GB ] [ VIRT MEM : 14.881672 GB ] <<<<< .. .. >>>>> [ WALL TIME: 868.784379 s ] [ CPU TIME: 57895.785571 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5417843077245177 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.37227683 # PT2 -0.44101944 0.00107872 # rPT2 -0.40384438 0.00098779 # # E+PT2 -225.81329627 0.00107872 # E+rPT2 -225.77612121 0.00098779 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 3.007019662132597E-002 E = -225.372276829668 Variance = 2.38050661685416 PT norm = 0.303402265183892 PT2 = -0.441019436099687 rPT2 = -0.403844376183147 E+PT2 = -225.813296265767 +/- 1.078723158435781E-003 E+rPT2 = -225.776121205851 +/- 9.877938370370203E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.430451999020 Vee = 239.297848967571 Vecp = 0.000000000000000E+000 T = 225.255976480718 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4644 -225.83763142 -0.5235 -225.83314844 -0.5775 -225.83391308 -0.6261 -225.83296164 -0.6665 -225.83297276 -0.6993 -225.83404653 -0.7226 -225.83698509 =========== =================== * Number of unique alpha determinants 5686 * Number of unique beta determinants 5690 .. >>>>> [ RES MEM : 9.405998 GB ] [ VIRT MEM : 14.881672 GB ] <<<<< .. .. >>>>> [ WALL TIME: 869.101575 s ] [ CPU TIME: 57918.434782 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 40960 * Number of threads for diagonalization 72 * Memory(Gb) 0.7736079022288322E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.3722774080 0.030070 0.189E-01 2 -225.4386814236 0.023839 0.101E-02 3 -225.4395332866 0.022957 0.863E-04 4 -225.4396529929 0.023036 0.203E-05 5 -225.4396572230 0.023032 0.125E-06 6 -225.4396574707 0.023026 0.533E-08 7 -225.4396574831 0.023026 0.241E-09 8 -225.4396574837 0.023026 0.120E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 9.441448 GB ] [ VIRT MEM : 14.928070 GB ] <<<<< .. .. >>>>> [ WALL TIME: 870.502281 s ] [ CPU TIME: 58019.033520 s ] <<<<< .. .. >>>>> [ RES MEM : 9.425110 GB ] [ VIRT MEM : 14.900230 GB ] <<<<< .. .. >>>>> [ WALL TIME: 870.504961 s ] [ CPU TIME: 58019.226272 s ] <<<<< .. * Energy of state 1 -225.4396574836856 * S^2 of state 1 0.2302600715607681E-01 * Saved determinants 40960 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.411812 GB ] [ VIRT MEM : 14.882465 GB ] <<<<< .. .. >>>>> [ WALL TIME: 872.281062 s ] [ CPU TIME: 58070.215300 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 9.411812 GB ] [ VIRT MEM : 14.882465 GB ] <<<<< .. .. >>>>> [ WALL TIME: 872.281535 s ] [ CPU TIME: 58070.249778 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * PT2 Energy denominator -225.4396574836856 .. >>>>> [ RES MEM : 9.418114 GB ] [ VIRT MEM : 14.889805 GB ] <<<<< .. .. >>>>> [ WALL TIME: 872.304848 s ] [ CPU TIME: 58071.923305 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 9.418114 GB ] [ VIRT MEM : 14.889805 GB ] <<<<< .. .. >>>>> [ WALL TIME: 872.305317 s ] [ CPU TIME: 58071.957467 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 53587 * Number of fragmented tasks 10824 * Number of threads for PT2 72 * Memory (Gb) 0.8205694377422332 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.8078576387 0.311E-02 2.1225032797 0.0708681348 188.2617 7 -225.8079126779 0.129E-02 2.1249533731 0.0708221796 190.8076 8 -225.8089632102 0.156E-02 2.1334361817 0.0709401076 219.4961 9 -225.8086644105 0.144E-02 2.1321537781 0.0708811758 233.5998 11 -225.8082014414 0.142E-02 2.1291855899 0.0708033994 239.4926 12 -225.8079548399 0.132E-02 2.1274232561 0.0707670136 266.0617 13 -225.8077444752 0.123E-02 2.1259237236 0.0707375216 276.4127 14 -225.8076406719 0.108E-02 2.1259337956 0.0707110183 291.1426 15 -225.8075947733 0.101E-02 2.1256464659 0.0706996549 302.0795 17 -225.8074392704 0.892E-03 2.1253362425 0.0706591674 312.0826 18 -225.8075738457 0.852E-03 2.1258620365 0.0706867844 329.8081 19 -225.8075178820 0.807E-03 2.1264722521 0.0706454624 352.2036 20 -225.8076602205 0.778E-03 2.1272557301 0.0706738358 366.6927 22 -225.8078872326 0.659E-03 2.1276982683 0.0707392045 377.9834 23 -225.8078872108 0.630E-03 2.1286500307 0.0707084909 400.0572 24 -225.8078720628 0.603E-03 2.1278874874 0.0707260175 405.3094 25 -225.8078674202 0.578E-03 2.1276565208 0.0707300141 415.4606 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 10.062012 GB ] [ VIRT MEM : 15.456352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1287.977873 s ] [ CPU TIME: 87894.731961 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 10.062012 GB ] [ VIRT MEM : 15.456352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1287.978356 s ] [ CPU TIME: 87894.766975 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6130731036079300 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.43965748 # PT2 -0.36820994 0.00057779 # rPT2 -0.34388682 0.00053963 # # E+PT2 -225.80786742 0.00057779 # E+rPT2 -225.78354430 0.00053963 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 2.302600715607681E-002 E = -225.439657483686 Variance = 2.12765652077620 PT norm = 0.265951149844897 PT2 = -0.368209936520414 rPT2 = -0.343886817097023 E+PT2 = -225.807867420206 +/- 5.777941571684162E-004 E+rPT2 = -225.783544300783 +/- 5.396263759842550E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.464959472200 Vee = 239.223917362454 Vecp = 0.000000000000000E+000 T = 225.297034904997 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4038 -225.82611949 -0.4644 -225.83133858 -0.5235 -225.83105589 -0.5775 -225.83205794 -0.6261 -225.83183012 -0.6665 -225.83201819 -0.6993 -225.83287477 =========== =================== * Number of unique alpha determinants 10331 * Number of unique beta determinants 10330 .. >>>>> [ RES MEM : 10.073811 GB ] [ VIRT MEM : 15.456352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1288.677499 s ] [ CPU TIME: 87944.831939 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 81920 * Number of threads for diagonalization 72 * Memory(Gb) 0.1503715664148331 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.4396625871 0.023033 0.151E-01 2 -225.4998930761 0.016627 0.672E-03 3 -225.5006744191 0.016101 0.950E-04 4 -225.5007912628 0.016194 0.214E-05 5 -225.5007962958 0.016196 0.143E-06 6 -225.5007966006 0.016192 0.704E-08 7 -225.5007966186 0.016192 0.376E-09 8 -225.5007966196 0.016192 0.255E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 10.136845 GB ] [ VIRT MEM : 15.560303 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1293.480025 s ] [ CPU TIME: 88289.738388 s ] <<<<< .. .. >>>>> [ RES MEM : 10.103901 GB ] [ VIRT MEM : 15.504631 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1293.484664 s ] [ CPU TIME: 88290.072062 s ] <<<<< .. * Energy of state 1 -225.5007966196197 * S^2 of state 1 0.1619226797000526E-01 * Saved determinants 81920 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 10.073616 GB ] [ VIRT MEM : 15.469391 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1295.322958 s ] [ CPU TIME: 88349.370530 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 10.073616 GB ] [ VIRT MEM : 15.469391 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1295.323529 s ] [ CPU TIME: 88349.412243 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * PT2 Energy denominator -225.5007966196197 .. >>>>> [ RES MEM : 10.094933 GB ] [ VIRT MEM : 15.489906 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1295.363511 s ] [ CPU TIME: 88352.282861 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 10.094933 GB ] [ VIRT MEM : 15.489906 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1295.364090 s ] [ CPU TIME: 88352.324363 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * Number of tasks 119136 * Number of fragmented tasks 16367 * Number of threads for PT2 72 * Memory (Gb) 1.618334645032883 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.8056270125 0.782E-03 1.8786095498 0.0542729240 214.0028 5 -225.8055131487 0.104E-02 1.8786844490 0.0542249576 220.7368 6 -225.8051714898 0.912E-03 1.8756362330 0.0541951219 262.8467 7 -225.8059672190 0.131E-02 1.8804856987 0.0543242464 295.1237 8 -225.8048675256 0.160E-02 1.8752555104 0.0540788796 412.4676 14 -225.8058073338 0.106E-02 1.8794408631 0.0543019564 425.2956 15 -225.8058487343 0.990E-03 1.8802081739 0.0542958992 440.5086 17 -225.8061133074 0.835E-03 1.8815020045 0.0543549741 462.2326 18 -225.8058922831 0.818E-03 1.8797697091 0.0543260605 496.8646 19 -225.8060692110 0.794E-03 1.8813048103 0.0543477002 522.9597 20 -225.8058576088 0.780E-03 1.8800624985 0.0543070835 550.4567 22 -225.8057769851 0.759E-03 1.8789972959 0.0543093309 553.7461 23 -225.8057901745 0.699E-03 1.8790157691 0.0543137928 565.7453 24 -225.8058434194 0.671E-03 1.8794423394 0.0543202345 616.7929 27 -225.8056219350 0.647E-03 1.8776479710 0.0542964268 640.7796 28 -225.8056136530 0.623E-03 1.8775184863 0.0542938556 668.6252 29 -225.8055370861 0.617E-03 1.8765352408 0.0542995349 683.0971 30 -225.8055123977 0.596E-03 1.8760401033 0.0543058184 692.0946 31 -225.8054915502 0.577E-03 1.8758580233 0.0543024889 721.4544 32 -225.8054372265 0.561E-03 1.8752886004 0.0543008798 730.7613 33 -225.8054187938 0.543E-03 1.8757218834 0.0542821840 740.1818 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 10.737347 GB ] [ VIRT MEM : 15.949276 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2062.665351 s ] [ CPU TIME: 143405.662142 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 10.737347 GB ] [ VIRT MEM : 15.949276 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2062.665940 s ] [ CPU TIME: 143405.704147 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6771478883485255 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.50079662 # PT2 -0.30462217 0.00054296 # rPT2 -0.28893799 0.00051500 # # E+PT2 -225.80541879 0.00054296 # E+rPT2 -225.78973461 0.00051500 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 1.619226797000526E-002 E = -225.500796619620 Variance = 1.87572188340499 PT norm = 0.232985372999415 PT2 = -0.304622174153760 rPT2 = -0.288937989057973 E+PT2 = -225.805418793773 +/- 5.429573253284985E-004 E+rPT2 = -225.789734608678 +/- 5.150018975490769E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.479527989945 Vee = 239.138785486991 Vecp = 0.000000000000000E+000 T = 225.335596162271 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3439 -225.82228517 -0.4038 -225.82410069 -0.4644 -225.82773569 -0.5235 -225.82854715 -0.5775 -225.82973886 -0.6261 -225.82997725 -0.6665 -225.83035882 =========== =================== * Number of unique beta determinants 18992 * Number of unique alpha determinants 18981 .. >>>>> [ RES MEM : 10.733257 GB ] [ VIRT MEM : 15.936657 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2065.350495 s ] [ CPU TIME: 143597.882926 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 163840 * Number of threads for diagonalization 72 * Memory(Gb) 0.2938923276960850 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.5007975470 0.016193 0.111E-01 2 -225.5516676493 0.010805 0.446E-03 3 -225.5524016046 0.010515 0.928E-04 4 -225.5525036336 0.010588 0.237E-05 5 -225.5525096975 0.010589 0.186E-06 6 -225.5525101099 0.010586 0.967E-08 7 -225.5525101375 0.010587 0.553E-09 8 -225.5525101392 0.010587 0.430E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 10.864174 GB ] [ VIRT MEM : 16.134174 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2085.555663 s ] [ CPU TIME: 145040.852477 s ] <<<<< .. .. >>>>> [ RES MEM : 10.798332 GB ] [ VIRT MEM : 16.023327 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2085.565132 s ] [ CPU TIME: 145041.533118 s ] <<<<< .. * Energy of state 1 -225.5525101391822 * S^2 of state 1 0.1058659248254737E-01 * Saved determinants 163840 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 10.727997 GB ] [ VIRT MEM : 15.949593 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2088.963616 s ] [ CPU TIME: 145124.717644 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 10.727997 GB ] [ VIRT MEM : 15.949593 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2088.964439 s ] [ CPU TIME: 145124.776979 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * PT2 Energy denominator -225.5525101391822 .. >>>>> [ RES MEM : 10.745899 GB ] [ VIRT MEM : 15.967442 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2089.039798 s ] [ CPU TIME: 145130.188260 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 10.745899 GB ] [ VIRT MEM : 15.967442 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2089.040555 s ] [ CPU TIME: 145130.243843 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * Number of tasks 243343 * Number of fragmented tasks 22718 * Number of threads for PT2 72 * Memory (Gb) 3.213865059614181 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.8023828357 0.179E-02 1.6255900485 0.0419359191 285.9106 4 -225.8021505327 0.123E-02 1.6256593856 0.0418966000 343.9917 5 -225.8024500579 0.122E-02 1.6289427350 0.0418910210 360.8834 6 -225.8033496276 0.137E-02 1.6325950732 0.0420843689 410.4915 7 -225.8037071056 0.117E-02 1.6334669913 0.0421801152 447.2134 8 -225.8040722533 0.994E-03 1.6354274583 0.0422324095 479.6064 9 -225.8040237766 0.874E-03 1.6339898927 0.0422519530 501.3364 10 -225.8034041384 0.985E-03 1.6288450299 0.0421684461 548.3454 12 -225.8040066651 0.986E-03 1.6312195778 0.0423095909 559.4104 13 -225.8040193438 0.852E-03 1.6312540016 0.0423125644 612.6162 14 -225.8044421132 0.898E-03 1.6350169221 0.0423496791 648.5854 15 -225.8049109572 0.961E-03 1.6381464231 0.0424147891 672.3384 16 -225.8048794285 0.899E-03 1.6372253218 0.0424265495 706.3606 18 -225.8050039243 0.841E-03 1.6390527754 0.0424152307 738.1624 19 -225.8054260018 0.903E-03 1.6427930614 0.0424618003 802.1394 20 -225.8051762140 0.864E-03 1.6412049013 0.0424171948 849.8786 21 -225.8052451730 0.824E-03 1.6417603898 0.0424225908 854.4054 24 -225.8052635191 0.724E-03 1.6423163738 0.0424183110 881.2674 25 -225.8050642051 0.665E-03 1.6410337835 0.0423832434 901.0574 26 -225.8049256949 0.653E-03 1.6397080061 0.0423696225 904.8054 27 -225.8049937486 0.632E-03 1.6399863512 0.0423855937 949.6694 28 -225.8053260404 0.695E-03 1.6423784828 0.0424351085 1008.5739 29 -225.8053578431 0.671E-03 1.6419784527 0.0424587339 1026.6364 30 -225.8053941452 0.649E-03 1.6427212999 0.0424508071 1105.9214 32 -225.8055507948 0.579E-03 1.6437956290 0.0424771693 1121.2998 33 -225.8056609311 0.572E-03 1.6445793000 0.0424927817 1124.3625 34 -225.8055265027 0.571E-03 1.6437277267 0.0424699072 1178.9204 35 -225.8054571426 0.559E-03 1.6437218623 0.0424478733 1307.0834 36 -225.8053679292 0.550E-03 1.6432987392 0.0424323724 1311.9864 40 -225.8056350268 0.533E-03 1.6447194381 0.0424861196 1457.1921 49 -225.8056895810 0.519E-03 1.6444706190 0.0425118703 1478.3584 50 -225.8056641616 0.492E-03 1.6439371188 0.0425182162 1547.0294 54 -225.8057005257 0.464E-03 1.6438430870 0.0425305934 1595.7894 58 -225.8054420657 0.481E-03 1.6427283867 0.0424726878 1621.5502 60 -225.8055399711 0.470E-03 1.6433317693 0.0424913221 1644.3502 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.426254 GB ] [ VIRT MEM : 17.282646 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3734.092707 s ] [ CPU TIME: 263167.863319 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 12.426254 GB ] [ VIRT MEM : 17.282646 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3734.093490 s ] [ CPU TIME: 263167.918441 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7304487827718225 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.55251014 # PT2 -0.25302983 0.00046976 # rPT2 -0.24271649 0.00045061 # # E+PT2 -225.80553997 0.00046976 # E+rPT2 -225.79522663 0.00045061 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 1.058659248254737E-002 E = -225.552510139182 Variance = 1.64333176927917 PT norm = 0.206134233135279 PT2 = -0.253029831878851 rPT2 = -0.242716487439303 E+PT2 = -225.805539971061 +/- 4.697608500862583E-004 E+rPT2 = -225.795226626621 +/- 4.506136791176031E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.504937660281 Vee = 239.075531101591 Vecp = 0.000000000000000E+000 T = 225.372546698444 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2889 -225.82406609 -0.3439 -225.82317637 -0.4038 -225.82390815 -0.4644 -225.82630240 -0.5235 -225.82718226 -0.5775 -225.82827152 -0.6261 -225.82865755 =========== =================== * Number of unique beta determinants 36448 * Number of unique alpha determinants 36440 .. >>>>> [ RES MEM : 12.442062 GB ] [ VIRT MEM : 17.294865 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3745.330122 s ] [ CPU TIME: 263974.526126 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 327680 * Number of threads for diagonalization 72 * Memory(Gb) 0.5814734734594822 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.5525110435 0.010586 0.765E-02 2 -225.5923247089 0.006757 0.307E-03 3 -225.5930209269 0.006584 0.744E-04 4 -225.5931022649 0.006624 0.323E-05 5 -225.5931098613 0.006627 0.354E-06 6 -225.5931106030 0.006625 0.199E-07 7 -225.5931106689 0.006625 0.149E-08 8 -225.5931106742 0.006625 0.161E-09 9 -225.5931106748 0.006625 0.205E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 12.791332 GB ] [ VIRT MEM : 17.680016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3844.134312 s ] [ CPU TIME: 271019.922500 s ] <<<<< .. .. >>>>> [ RES MEM : 12.498573 GB ] [ VIRT MEM : 17.312328 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3844.205091 s ] [ CPU TIME: 271025.005234 s ] <<<<< .. * Energy of state 1 -225.5931106747513 * S^2 of state 1 0.6624902492069253E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.463051 GB ] [ VIRT MEM : 17.270805 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3850.736349 s ] [ CPU TIME: 271156.020969 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 12.463051 GB ] [ VIRT MEM : 17.270805 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3850.737524 s ] [ CPU TIME: 271156.105643 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 * PT2 Energy denominator -225.5931106747513 .. >>>>> [ RES MEM : 12.558430 GB ] [ VIRT MEM : 17.369938 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3850.908951 s ] [ CPU TIME: 271168.417378 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 12.558430 GB ] [ VIRT MEM : 17.369938 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3850.910066 s ] [ CPU TIME: 271168.497781 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 * Number of tasks 470004 * Number of fragmented tasks 28840 * Number of threads for PT2 72 * Memory (Gb) 6.404925888776779 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.8060598316 0.335E-02 1.4457194256 0.0341904543 484.1397 4 -225.8056453362 0.239E-02 1.4335625203 0.0343831342 579.4967 5 -225.8059203095 0.183E-02 1.4329618776 0.0344942207 582.3677 6 -225.8056282141 0.151E-02 1.4304367509 0.0344631143 657.3567 7 -225.8047180700 0.159E-02 1.4238282900 0.0343413760 806.1627 9 -225.8048253520 0.134E-02 1.4259160027 0.0343112812 851.4220 11 -225.8036732000 0.134E-02 1.4158713136 0.0341771049 903.8157 12 -225.8036045473 0.130E-02 1.4152857520 0.0341641484 1003.4927 14 -225.8039528902 0.113E-02 1.4194623164 0.0341628041 1078.5767 15 -225.8038869834 0.108E-02 1.4198841182 0.0341426359 1089.1440 18 -225.8041123009 0.938E-03 1.4213416670 0.0341768454 1162.3499 19 -225.8046039619 0.107E-02 1.4248567477 0.0342512897 1262.4608 20 -225.8048166371 0.104E-02 1.4267811336 0.0342680464 1352.4756 22 -225.8044430400 0.982E-03 1.4241937694 0.0342071843 1435.6388 25 -225.8043540691 0.905E-03 1.4241216945 0.0341734408 1478.0168 27 -225.8046012702 0.857E-03 1.4260657272 0.0342027309 1581.1966 28 -225.8046704031 0.828E-03 1.4268428353 0.0342040976 1644.6486 29 -225.8047548935 0.803E-03 1.4275289708 0.0342166218 1699.2657 32 -225.8050844831 0.725E-03 1.4295279729 0.0342761050 1826.7596 34 -225.8052224987 0.691E-03 1.4310828408 0.0342868649 1893.2863 35 -225.8051467034 0.676E-03 1.4307659834 0.0342703696 1944.5686 36 -225.8051715353 0.627E-03 1.4306107062 0.0342840864 1962.0447 37 -225.8051518635 0.610E-03 1.4300411241 0.0342899899 2057.3416 41 -225.8052340680 0.588E-03 1.4317724375 0.0342862398 2207.5547 42 -225.8053657341 0.589E-03 1.4327453028 0.0343044507 2226.8367 44 -225.8053030700 0.563E-03 1.4322362898 0.0342953351 2238.4467 45 -225.8052329385 0.555E-03 1.4321885598 0.0342762548 2250.5367 47 -225.8052459401 0.565E-03 1.4324262062 0.0342782555 2277.9067 48 -225.8052989278 0.555E-03 1.4327181055 0.0342890392 2369.0438 50 -225.8053965110 0.538E-03 1.4333241172 0.0343049783 2523.9648 54 -225.8054376501 0.505E-03 1.4330957722 0.0343212481 2579.3137 58 -225.8053113054 0.490E-03 1.4317188216 0.0343089239 2738.5377 68 -225.8051356958 0.437E-03 1.4314075290 0.0342618825 2827.4638 70 -225.8051142303 0.426E-03 1.4310261038 0.0342637503 2878.4287 71 -225.8050847329 0.421E-03 1.4307884481 0.0342603448 2906.4697 72 -225.8051348506 0.418E-03 1.4311725224 0.0342671742 2963.2516 76 -225.8050458332 0.434E-03 1.4303466073 0.0342567019 3019.8745 77 -225.8050573059 0.428E-03 1.4303592698 0.0342591453 3042.4880 78 -225.8050213805 0.424E-03 1.4301934494 0.0342514416 3120.3541 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.665211 GB ] [ VIRT MEM : 20.434727 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6972.848614 s ] [ CPU TIME: 495168.176123 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 16.665211 GB ] [ VIRT MEM : 20.434727 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6972.849774 s ] [ CPU TIME: 495168.259406 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7731958379112137 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.59311067 # PT2 -0.21185780 0.00042238 # rPT2 -0.20484371 0.00040839 # # E+PT2 -225.80496847 0.00042238 # E+rPT2 -225.79795439 0.00040839 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 6.624902492069253E-003 E = -225.593110674751 Variance = 1.42994523098166 PT norm = 0.185043655067949 PT2 = -0.211857798064536 rPT2 = -0.204843712888062 E+PT2 = -225.804968472816 +/- 4.223765104603463E-004 E+rPT2 = -225.797954387639 +/- 4.083926739059412E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.519053146904 Vee = 239.018305787297 Vecp = 0.000000000000000E+000 T = 225.403286963792 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2427 -225.81270812 -0.2889 -225.81848910 -0.3439 -225.82019300 -0.4038 -225.82162188 -0.4644 -225.82387241 -0.5235 -225.82499377 -0.5775 -225.82615367 =========== =================== * Number of unique beta determinants 72286 * Number of unique alpha determinants 72382 .. >>>>> [ RES MEM : 16.736279 GB ] [ VIRT MEM : 20.487331 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7024.955100 s ] [ CPU TIME: 498879.723796 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 655360 * Number of threads for diagonalization 72 * Memory(Gb) 1.160751398652792 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.5931106811 0.006625 0.487E-02 2 -225.6214420984 0.004195 0.205E-03 3 -225.6220729070 0.004094 0.525E-04 4 -225.6221370693 0.004114 0.414E-05 5 -225.6221465369 0.004120 0.657E-06 6 -225.6221478421 0.004118 0.588E-07 7 -225.6221480427 0.004120 0.716E-08 8 -225.6221480668 0.004121 0.699E-09 9 -225.6221480694 0.004121 0.985E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 17.287045 GB ] [ VIRT MEM : 21.190948 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7481.918917 s ] [ CPU TIME: 531372.278706 s ] <<<<< .. .. >>>>> [ RES MEM : 16.701290 GB ] [ VIRT MEM : 20.457050 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7481.989086 s ] [ CPU TIME: 531377.308519 s ] <<<<< .. * Energy of state 1 -225.6221480694322 * S^2 of state 1 0.4120718936517069E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.586464 GB ] [ VIRT MEM : 20.336910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7494.764725 s ] [ CPU TIME: 531602.078231 s ] <<<<< .. * Number of generators 655360 .. >>>>> [ RES MEM : 16.586464 GB ] [ VIRT MEM : 20.336910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7494.766651 s ] [ CPU TIME: 531602.217039 s ] <<<<< .. * Number of selectors 655360 * Number of comb teeth 100 * pt2_n_tasks_max 66 * PT2 Energy denominator -225.6221480694322 .. >>>>> [ RES MEM : 16.791492 GB ] [ VIRT MEM : 20.534679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7495.155429 s ] [ CPU TIME: 531630.137971 s ] <<<<< .. * Number of generators 655360 .. >>>>> [ RES MEM : 16.791492 GB ] [ VIRT MEM : 20.534679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7495.157302 s ] [ CPU TIME: 531630.272912 s ] <<<<< .. * Number of selectors 655360 * Number of comb teeth 100 * pt2_n_tasks_max 66 * Number of tasks 952442 * Number of fragmented tasks 33906 * Number of threads for PT2 72 * Memory (Gb) 12.78708432316780 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.8060754986 0.207E-02 1.2786002204 0.0288954133 951.6905 4 -225.8069167230 0.138E-02 1.2828023183 0.0291065797 1010.4315 5 -225.8073932702 0.116E-02 1.2841336729 0.0292247625 1075.6035 6 -225.8058082347 0.191E-02 1.2728323570 0.0289936240 1186.9935 7 -225.8054876623 0.164E-02 1.2695070445 0.0289636654 1269.9375 8 -225.8051920331 0.142E-02 1.2671900246 0.0289008563 1321.8065 9 -225.8050267885 0.120E-02 1.2643117280 0.0289073023 1444.8375 10 -225.8043237229 0.129E-02 1.2582636482 0.0288314220 1482.4447 11 -225.8045530466 0.119E-02 1.2601130191 0.0288596742 1513.7044 12 -225.8039007609 0.127E-02 1.2549616525 0.0287713629 1860.0754 14 -225.8032635526 0.126E-02 1.2499754354 0.0286873891 1876.8245 15 -225.8041214554 0.146E-02 1.2570202589 0.0288124346 2159.1288 18 -225.8043954583 0.119E-02 1.2577858336 0.0288851408 2275.9545 21 -225.8046038386 0.104E-02 1.2586115057 0.0289252447 2286.3015 22 -225.8044474481 0.101E-02 1.2571527035 0.0289083623 2310.6336 23 -225.8047305529 0.100E-02 1.2580692060 0.0289699881 2454.8864 24 -225.8046389564 0.964E-03 1.2572814108 0.0289606511 2472.7404 25 -225.8046829084 0.925E-03 1.2575877911 0.0289676730 2559.8845 26 -225.8047691675 0.891E-03 1.2583835661 0.0289735932 2606.0315 27 -225.8047400613 0.857E-03 1.2582447068 0.0289658901 2652.3955 28 -225.8049707908 0.858E-03 1.2590450981 0.0290173282 2961.6224 29 -225.8050778686 0.835E-03 1.2592657369 0.0290433229 3075.4645 32 -225.8051836183 0.758E-03 1.2604699007 0.0290480574 3100.5970 34 -225.8052526511 0.732E-03 1.2605459404 0.0290688623 3374.3924 36 -225.8051073388 0.706E-03 1.2592424878 0.0290567763 3480.1976 40 -225.8049286616 0.675E-03 1.2582063762 0.0290211700 3538.9904 41 -225.8047921264 0.672E-03 1.2572353999 0.0289989328 3652.0774 42 -225.8048131333 0.656E-03 1.2573147008 0.0290040424 3738.6705 43 -225.8048170579 0.641E-03 1.2578500887 0.0289977144 3893.6005 47 -225.8045687688 0.612E-03 1.2556875352 0.0289667987 4074.3607 50 -225.8048251913 0.548E-03 1.2569243001 0.0290193701 4188.6384 53 -225.8048944363 0.503E-03 1.2573280592 0.0290304656 4265.2646 54 -225.8048563842 0.495E-03 1.2571916745 0.0290201306 4352.9015 58 -225.8048170903 0.483E-03 1.2571654537 0.0290090238 4618.5547 61 -225.8047432743 0.469E-03 1.2566200939 0.0289983310 4825.2733 68 -225.8048762606 0.448E-03 1.2579638727 0.0290134117 4844.5394 71 -225.8048528742 0.431E-03 1.2575458760 0.0290164054 4997.3505 72 -225.8047416647 0.439E-03 1.2566368935 0.0290027980 5074.5304 74 -225.8047657034 0.428E-03 1.2567876803 0.0290073227 5227.1814 77 -225.8047343124 0.420E-03 1.2563899772 0.0290080571 5346.8255 80 -225.8046671545 0.408E-03 1.2558809550 0.0289988739 5447.5904 82 -225.8046790036 0.399E-03 1.2560378329 0.0289996815 5664.5653 84 -225.8047348893 0.391E-03 1.2563306026 0.0290103456 5672.3214 89 -225.8046081012 0.363E-03 1.2553196649 0.0289925825 5764.9004 90 -225.8046355840 0.360E-03 1.2554079479 0.0289989011 5768.6254 91 -225.8046105702 0.357E-03 1.2551303928 0.0289974697 5854.4460 94 -225.8046228523 0.350E-03 1.2551821804 0.0289993039 5870.2274 96 -225.8046124734 0.343E-03 1.2550846149 0.0289979524 5910.3717 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.638088 GB ] [ VIRT MEM : 17.630741 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13408.528403 s ] [ CPU TIME: 955884.891028 s ] <<<<< .. * Number of generators 655360 .. >>>>> [ RES MEM : 14.638088 GB ] [ VIRT MEM : 17.630741 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13408.530326 s ] [ CPU TIME: 955885.027678 s ] <<<<< .. * Number of selectors 655360 * Number of comb teeth 100 * pt2_n_tasks_max 66 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8039965962754653 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.62214807 # PT2 -0.18246440 0.00034322 # rPT2 -0.17732242 0.00033355 # # E+PT2 -225.80461247 0.00034322 # E+rPT2 -225.79947049 0.00033355 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 4.120718936517069E-003 E = -225.622148069432 Variance = 1.25508461490163 PT norm = 0.170287851498814 PT2 = -0.182464403968050 rPT2 = -0.177322416967047 E+PT2 = -225.804612473400 +/- 3.432180313515516E-004 E+rPT2 = -225.799470486399 +/- 3.335458837033520E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.544994413138 Vee = 238.980913667302 Vecp = 0.000000000000000E+000 T = 225.437582955340 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2048 -225.80923886 -0.2427 -225.81115809 -0.2889 -225.81552587 -0.3439 -225.81773213 -0.4038 -225.81945615 -0.4644 -225.82163539 -0.5235 -225.82289562 =========== =================== * Number of unique beta determinants 146836 * Number of unique alpha determinants 147234 .. >>>>> [ RES MEM : 14.872135 GB ] [ VIRT MEM : 17.885895 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13616.375339 s ] [ CPU TIME: 970306.806956 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1310720 * Number of threads for diagonalization 72 * Memory(Gb) 2.331323932856321 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.6221481303 0.004121 0.290E-02 2 -225.6397782979 0.003179 0.117E-03 3 -225.6402953876 0.003142 0.154E-04 4 -225.6403369444 0.003165 0.276E-05 5 -225.6403426404 0.003166 0.493E-06 6 -225.6403434734 0.003165 0.643E-07 7 -225.6403436344 0.003168 0.691E-08 8 -225.6403436588 0.003169 0.833E-09 9 -225.6403436623 0.003169 0.111E-09 10 -225.6403436628 0.003169 0.146E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 16.251160 GB ] [ VIRT MEM : 19.500668 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15669.441183 s ] [ CPU TIME: 1112358.689482 s ] <<<<< .. .. >>>>> [ RES MEM : 15.020916 GB ] [ VIRT MEM : 18.034348 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15669.587444 s ] [ CPU TIME: 1112365.210477 s ] <<<<< .. * Energy of state 1 -225.6403436627712 * S^2 of state 1 0.3169111657181257E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.691113 GB ] [ VIRT MEM : 17.694443 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15695.338310 s ] [ CPU TIME: 1112787.645630 s ] <<<<< .. * Number of generators 1310715 .. >>>>> [ RES MEM : 14.691113 GB ] [ VIRT MEM : 17.694443 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15695.341698 s ] [ CPU TIME: 1112787.887590 s ] <<<<< .. * Number of selectors 1310715 * Number of comb teeth 100 * pt2_n_tasks_max 132 * PT2 Energy denominator -225.6403436627712 .. >>>>> [ RES MEM : 15.100880 GB ] [ VIRT MEM : 18.108540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15696.249578 s ] [ CPU TIME: 1112839.110523 s ] <<<<< .. * Number of generators 1310715 .. >>>>> [ RES MEM : 15.100880 GB ] [ VIRT MEM : 18.108540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15696.252922 s ] [ CPU TIME: 1112839.350967 s ] <<<<< .. * Number of selectors 1310715 * Number of comb teeth 100 * pt2_n_tasks_max 132 * Number of tasks 1810391 * Number of fragmented tasks 37190 * Number of threads for PT2 72 * Memory (Gb) 25.55140105653554 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.8025043026 0.325E-02 1.1289620619 0.0254990633 1740.7044 4 -225.8031328237 0.233E-02 1.1302498899 0.0256552808 1888.0144 5 -225.8025319268 0.188E-02 1.1273343156 0.0255834459 2064.2420 6 -225.8052028092 0.319E-02 1.1456285069 0.0259852678 2336.1724 8 -225.8039345855 0.292E-02 1.1340112394 0.0258358285 2647.8364 11 -225.8044049547 0.209E-02 1.1361430527 0.0259401611 3004.8815 12 -225.8046484150 0.192E-02 1.1361808590 0.0260138744 3087.0854 13 -225.8048151994 0.177E-02 1.1374125355 0.0260313046 3439.1456 14 -225.8048862989 0.164E-02 1.1380946284 0.0260414165 3531.0584 15 -225.8055361548 0.166E-02 1.1435846489 0.0261215214 3678.4344 18 -225.8052635340 0.135E-02 1.1405181257 0.0261138116 3683.2774 19 -225.8051041876 0.128E-02 1.1394640025 0.0260870435 4117.1184 20 -225.8053466515 0.118E-02 1.1419015615 0.0261003262 4197.3444 22 -225.8053258699 0.108E-02 1.1417584176 0.0260942403 4270.7164 23 -225.8050716840 0.106E-02 1.1397278018 0.0260605024 4468.8314 25 -225.8050558755 0.962E-03 1.1389855847 0.0260695519 4941.5688 27 -225.8051043429 0.913E-03 1.1395612004 0.0260762990 4966.9224 28 -225.8050053039 0.885E-03 1.1391091582 0.0260614413 5543.8413 31 -225.8051057420 0.818E-03 1.1405755271 0.0260599746 5611.6355 32 -225.8051606428 0.793E-03 1.1412941286 0.0260594150 5870.4104 34 -225.8051667697 0.752E-03 1.1418200483 0.0260497036 6070.5667 37 -225.8053626224 0.707E-03 1.1435131641 0.0260745892 6246.9245 39 -225.8054491785 0.677E-03 1.1441536822 0.0260830464 6581.2600 40 -225.8054999377 0.661E-03 1.1447517116 0.0260873124 6725.6964 41 -225.8054875316 0.645E-03 1.1449537031 0.0260794196 6780.1583 42 -225.8053109216 0.654E-03 1.1437473275 0.0260503201 6857.4564 43 -225.8053811482 0.642E-03 1.1441867024 0.0260633878 7120.6659 47 -225.8055710487 0.589E-03 1.1460598324 0.0260806101 7523.0284 48 -225.8056787851 0.534E-03 1.1470057929 0.0260934274 7983.7744 54 -225.8057654530 0.516E-03 1.1477356869 0.0261005092 8195.2664 58 -225.8058647740 0.491E-03 1.1483952219 0.0261178880 8386.3454 60 -225.8058478519 0.464E-03 1.1480864384 0.0261197764 8434.6405 63 -225.8058509552 0.443E-03 1.1483165768 0.0261151298 8998.5594 69 -225.8061968292 0.413E-03 1.1512369339 0.0261580835 9046.0314 71 -225.8061376625 0.408E-03 1.1508556741 0.0261473972 9302.8607 74 -225.8060854293 0.396E-03 1.1505433760 0.0261369252 9713.9684 78 -225.8059185395 0.385E-03 1.1494486853 0.0261104374 9766.9381 80 -225.8059179358 0.377E-03 1.1496817039 0.0261062367 10131.3204 84 -225.8061241767 0.379E-03 1.1515165516 0.0261281060 10227.5684 86 -225.8060306759 0.389E-03 1.1506204271 0.0261188341 10594.5134 87 -225.8060181778 0.384E-03 1.1504952607 0.0261179459 10656.7464 88 -225.8060356128 0.380E-03 1.1505458703 0.0261216707 10700.4524 91 -225.8059620054 0.373E-03 1.1499782002 0.0261136516 10998.4934 96 -225.8060456046 0.371E-03 1.1506645459 0.0261233628 11064.7998 97 -225.8060269226 0.367E-03 1.1504686599 0.0261208242 11112.3204 98 -225.8060087478 0.350E-03 1.1504108469 0.0261164001 11316.6834 100 -225.8060779972 0.348E-03 1.1511447240 0.0261230985 11367.3024 103 -225.8059918920 0.342E-03 1.1505950247 0.0261094644 11676.3754 104 -225.8060314557 0.341E-03 1.1507506129 0.0261179915 11756.2904 105 -225.8059463408 0.348E-03 1.1500053556 0.0261080816 11773.4455 108 -225.8059108447 0.339E-03 1.1498149874 0.0261042082 12076.9633 112 -225.8058582821 0.334E-03 1.1491925971 0.0261025127 12135.2654 113 -225.8058380917 0.332E-03 1.1489854224 0.0261007573 12363.5954 116 -225.8059224454 0.328E-03 1.1496965627 0.0261105135 12550.0785 117 -225.8059219672 0.325E-03 1.1496601368 0.0261110104 12556.6525 120 -225.8058850278 0.327E-03 1.1496846774 0.0261014903 12711.7609 123 -225.8058170293 0.322E-03 1.1491521839 0.0260913218 13017.9323 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.308620 GB ] [ VIRT MEM : 21.144176 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28720.182984 s ] [ CPU TIME: 2047290.140757 s ] <<<<< .. * Number of generators 1310715 .. >>>>> [ RES MEM : 18.308620 GB ] [ VIRT MEM : 21.144176 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28720.186233 s ] [ CPU TIME: 2047290.371164 s ] <<<<< .. * Number of selectors 1310715 * Number of comb teeth 100 * pt2_n_tasks_max 132 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8221653052449290 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.64034366 # PT2 -0.16547337 0.00032249 # rPT2 -0.16126573 0.00031429 # # E+PT2 -225.80581703 0.00032249 # E+rPT2 -225.80160939 0.00031429 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 3.169111657181257E-003 E = -225.640343662771 Variance = 1.14915218390378 PT norm = 0.161528083654984 PT2 = -0.165473366506683 rPT2 = -0.161265730437046 E+PT2 = -225.805817029278 +/- 3.224897762870311E-004 E+rPT2 = -225.801609393208 +/- 3.142895465857778E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.549613223058 Vee = 238.948593952616 Vecp = 0.000000000000000E+000 T = 225.456325886607 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1773 -225.82309156 -0.2048 -225.81430661 -0.2427 -225.81319752 -0.2889 -225.81572076 -0.3439 -225.81738730 -0.4038 -225.81885364 -0.4644 -225.82074678 =========== =================== * Number of unique beta determinants 296245 * Number of unique alpha determinants 297553 .. >>>>> [ RES MEM : 19.383709 GB ] [ VIRT MEM : 22.462212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29446.800705 s ] [ CPU TIME: 2096370.659511 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2621440 * Number of threads for diagonalization 72 * Memory(Gb) 4.674945630133152 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.6403436907 0.003169 0.181E-02 2 -225.6505749194 0.003573 0.117E-03 3 -225.6509476292 0.003631 0.242E-04 4 -225.6509991709 0.003675 0.632E-05 5 -225.6510115421 0.003671 0.893E-06 6 -225.6510138907 0.003677 0.131E-06 7 -225.6510143464 0.003683 0.208E-07 8 -225.6510144155 0.003686 0.269E-08 9 -225.6510144266 0.003685 0.441E-09 10 -225.6510144284 0.003684 0.702E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 21.702866 GB ] [ VIRT MEM : 25.202259 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36660.961310 s ] [ CPU TIME: 2583293.266794 s ] <<<<< .. .. >>>>> [ RES MEM : 19.241966 GB ] [ VIRT MEM : 22.271095 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36661.269320 s ] [ CPU TIME: 2583299.969467 s ] <<<<< .. * Energy of state 1 -225.6510144283693 * S^2 of state 1 0.3684375274338281E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.795410 GB ] [ VIRT MEM : 21.830166 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36710.188283 s ] [ CPU TIME: 2584012.740423 s ] <<<<< .. * Number of generators 2621377 .. >>>>> [ RES MEM : 18.795410 GB ] [ VIRT MEM : 21.830166 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36710.194412 s ] [ CPU TIME: 2584013.174816 s ] <<<<< .. * Number of selectors 2621377 * Number of comb teeth 100 * pt2_n_tasks_max 263 * PT2 Energy denominator -225.6510144283693 .. >>>>> [ RES MEM : 19.588871 GB ] [ VIRT MEM : 22.625927 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36712.191992 s ] [ CPU TIME: 2584104.738957 s ] <<<<< .. * Number of generators 2621377 .. >>>>> [ RES MEM : 19.588871 GB ] [ VIRT MEM : 22.625927 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36712.197717 s ] [ CPU TIME: 2584104.744608 s ] <<<<< .. * Number of selectors 2621377 * Number of comb teeth 100 * pt2_n_tasks_max 263 * Number of tasks 3466598 * Number of fragmented tasks 39091 * Number of threads for PT2 72 * Memory (Gb) 51.07999644722790 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.8028054999 0.149E-02 1.0613691186 0.0237508027 3229.6213 4 -225.8012582988 0.180E-02 1.0534545518 0.0234922308 3303.3540 5 -225.8015094094 0.139E-02 1.0592119679 0.0234747691 4193.6082 6 -225.8020869792 0.127E-02 1.0617284843 0.0236097123 4493.6771 8 -225.8033370748 0.139E-02 1.0704097290 0.0237963013 4801.9842 9 -225.8035233945 0.123E-02 1.0714595125 0.0238335550 5415.6774 11 -225.8041018894 0.147E-02 1.0757314834 0.0239176413 5527.4454 12 -225.8044408157 0.138E-02 1.0764570106 0.0240020101 5759.1414 13 -225.8060399986 0.196E-02 1.0875469710 0.0242447154 5888.9212 14 -225.8055255621 0.189E-02 1.0830117481 0.0241781227 6405.7572 15 -225.8055570174 0.176E-02 1.0830720639 0.0241857799 7129.0871 18 -225.8059187660 0.148E-02 1.0871686175 0.0242161359 7179.3972 19 -225.8060034050 0.136E-02 1.0875262554 0.0242262655 7697.4732 20 -225.8061504779 0.130E-02 1.0880176112 0.0242603214 8374.8573 24 -225.8059128863 0.116E-02 1.0874948359 0.0242050029 8617.5243 25 -225.8056994298 0.113E-02 1.0856184735 0.0241772276 8728.2812 27 -225.8058930573 0.105E-02 1.0874418759 0.0241934240 9562.9316 28 -225.8057103674 0.102E-02 1.0855587785 0.0241748716 9973.9495 29 -225.8059280071 0.101E-02 1.0873727267 0.0242034295 10310.2951 31 -225.8060189386 0.948E-03 1.0879950686 0.0242142852 10364.0466 32 -225.8057932332 0.945E-03 1.0867450326 0.0241722539 11501.9544 34 -225.8054248858 0.941E-03 1.0837929731 0.0241190608 11568.5484 35 -225.8055200084 0.918E-03 1.0852649280 0.0241212683 11605.5479 36 -225.8054056643 0.899E-03 1.0846314033 0.0241004385 11893.2878 37 -225.8055035816 0.880E-03 1.0853041299 0.0241159778 12143.3445 39 -225.8054631818 0.831E-03 1.0848466248 0.0241094892 12466.4252 41 -225.8053310309 0.799E-03 1.0829590703 0.0241069027 12760.3411 42 -225.8054428895 0.767E-03 1.0833119079 0.0241330035 13098.0266 44 -225.8056974692 0.753E-03 1.0849629480 0.0241731766 13461.0352 45 -225.8056680179 0.737E-03 1.0844550846 0.0241742344 13504.2411 46 -225.8056793200 0.720E-03 1.0846599704 0.0241739105 13598.1768 47 -225.8056481641 0.688E-03 1.0845417970 0.0241682304 14381.6840 50 -225.8056338971 0.666E-03 1.0842973228 0.0241686589 14654.5832 51 -225.8054677158 0.623E-03 1.0829406800 0.0241469341 14775.6212 52 -225.8054062376 0.614E-03 1.0827929728 0.0241331133 14810.5853 53 -225.8053414233 0.606E-03 1.0823798934 0.0241220794 15159.8663 54 -225.8052733303 0.598E-03 1.0815846692 0.0241172068 15900.9082 58 -225.8052821354 0.573E-03 1.0818213992 0.0241131360 15952.2626 59 -225.8053055999 0.564E-03 1.0818237362 0.0241208536 16184.0151 63 -225.8054950617 0.563E-03 1.0830940455 0.0241524042 16530.8415 64 -225.8055619107 0.558E-03 1.0836091169 0.0241610005 17159.1151 69 -225.8054996930 0.531E-03 1.0831718000 0.0241472361 17200.5596 70 -225.8054355310 0.527E-03 1.0826454572 0.0241384187 17262.6072 71 -225.8055174115 0.526E-03 1.0833638517 0.0241480251 17636.3550 72 -225.8056207922 0.529E-03 1.0843288521 0.0241581750 17718.7915 73 -225.8055739638 0.524E-03 1.0838642602 0.0241534986 17831.4615 74 -225.8054536967 0.531E-03 1.0829157125 0.0241368364 17906.4558 75 -225.8055313727 0.529E-03 1.0835571923 0.0241455763 18002.4812 76 -225.8054595247 0.527E-03 1.0831356456 0.0241337659 18369.0461 77 -225.8054609717 0.496E-03 1.0833083914 0.0241301162 18542.0412 78 -225.8054493583 0.490E-03 1.0829465193 0.0241333060 18627.2452 79 -225.8053628541 0.491E-03 1.0822780986 0.0241212835 18721.0932 80 -225.8054064663 0.487E-03 1.0825838616 0.0241276128 19792.0733 85 -225.8055128920 0.465E-03 1.0832998608 0.0241441659 19912.4003 86 -225.8055678367 0.463E-03 1.0836803899 0.0241527275 20125.3303 87 -225.8055557085 0.458E-03 1.0836484220 0.0241492578 20488.4145 88 -225.8057027292 0.470E-03 1.0849859643 0.0241680608 21001.0713 95 -225.8056805338 0.444E-03 1.0846722234 0.0241661781 21011.1553 96 -225.8056815883 0.440E-03 1.0846547211 0.0241671272 21478.9237 100 -225.8056547162 0.417E-03 1.0841492412 0.0241696461 21741.5845 103 -225.8056449993 0.407E-03 1.0839276125 0.0241715694 22174.2265 104 -225.8056169564 0.404E-03 1.0837340443 0.0241678627 22175.2955 105 -225.8056274501 0.401E-03 1.0838181659 0.0241688492 22241.5522 106 -225.8056483769 0.397E-03 1.0840602687 0.0241700949 23039.7361 108 -225.8056408559 0.390E-03 1.0841978376 0.0241647821 23329.7799 112 -225.8056213978 0.374E-03 1.0839980888 0.0241602431 23711.9653 116 -225.8057451560 0.367E-03 1.0847069787 0.0241807750 24946.5733 126 -225.8058814811 0.341E-03 1.0858614641 0.0241992186 25082.7433 127 -225.8059082517 0.339E-03 1.0860369816 0.0242035822 25413.6914 131 -225.8058926373 0.330E-03 1.0857781536 0.0242033106 25577.3193 132 -225.8058759209 0.328E-03 1.0857049328 0.0242002919 25601.4853 133 -225.8058555347 0.326E-03 1.0855498264 0.0241964969 25974.2932 135 -225.8058369093 0.323E-03 1.0855194686 0.0241919828 26089.5592 137 -225.8058014643 0.320E-03 1.0852032385 0.0241874308 26651.2942 139 -225.8057509471 0.313E-03 1.0847480944 0.0241820169 27256.5521 144 -225.8057682445 0.310E-03 1.0850004271 0.0241826795 27409.4811 146 -225.8057468352 0.308E-03 1.0849209262 0.0241775509 27874.5113 147 -225.8057450494 0.306E-03 1.0849484314 0.0241762195 27887.0806 150 -225.8058235107 0.306E-03 1.0855831308 0.0241848697 28240.9543 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 20.639290 GB ] [ VIRT MEM : 23.599274 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64965.570279 s ] [ CPU TIME: 4610727.394079 s ] <<<<< .. * Number of generators 2621377 .. >>>>> [ RES MEM : 20.639290 GB ] [ VIRT MEM : 23.599274 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64965.576789 s ] [ CPU TIME: 4610727.399996 s ] <<<<< .. * Number of selectors 2621377 * Number of comb teeth 100 * pt2_n_tasks_max 263 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8333720830507787 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.65101443 # PT2 -0.15486245 0.00030571 # rPT2 -0.15120469 0.00029849 # # E+PT2 -225.80587688 0.00030571 # E+rPT2 -225.80221912 0.00029849 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 3.684375274338281E-003 E = -225.651014428369 Variance = 1.08605777462330 PT norm = 0.155533775388245 PT2 = -0.154862448137284 rPT2 = -0.151204692424665 E+PT2 = -225.805876876507 +/- 3.057126874879292E-004 E+rPT2 = -225.802219120794 +/- 2.984919419648588E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -853.543896819691 Vee = 238.922823780262 Vecp = 0.000000000000000E+000 T = 225.465708889996 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1613 -225.81138256 -0.1773 -225.81870386 -0.2048 -225.81462981 -0.2427 -225.81360063 -0.2889 -225.81553680 -0.3439 -225.81698632 -0.4038 -225.81832136 =========== =================== * Number of unique beta determinants 540547 * Number of unique alpha determinants 541423 .. >>>>> [ RES MEM : 22.757992 GB ] [ VIRT MEM : 26.205204 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66984.538523 s ] [ CPU TIME: 4744374.363060 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5242880 * Number of threads for diagonalization 72 * Memory(Gb) 9.133582085371017 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.6510144365 0.003684 0.143E-02 2 -225.6582785174 0.004908 0.143E-03 3 -225.6585245744 0.005011 0.284E-04 4 -225.6585800876 0.005080 0.454E-05