diff --git a/CIPSI/D4h/AVTZ/CBD_D4h_AVTZ.nofci.out b/CIPSI/D4h/AVTZ/CBD_D4h_AVTZ.nofci.out new file mode 100644 index 0000000..b10f48b --- /dev/null +++ b/CIPSI/D4h/AVTZ/CBD_D4h_AVTZ.nofci.out @@ -0,0 +1,4607 @@ +Date: 20/03/2021 20:03:39 +=============== +Quantum Package +=============== + +Git Commit: Fixing zmq bug +Git Date : Tue Mar 2 14:27:22 2021 +0100 +Git SHA1 : ee9f4516b39d8dd8fa2476d3d5d738bacfd91718 +EZFIO Dir : CBD_D4h + + +Task server running : tcp://172.28.1.49:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009235 GB ] [ VIRT MEM : 0.141872 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000752 s ] [ CPU TIME: 0.017066 s ] <<<<< .. + +* mo_num 276 + MO map initialized: 730632651 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016518 GB ] [ VIRT MEM : 4.868744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.054641 s ] [ CPU TIME: 0.116078 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016758 GB ] [ VIRT MEM : 4.868744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.081526 s ] [ CPU TIME: 1.710739 s ] <<<<< .. + +* N_int 5 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016758 GB ] [ VIRT MEM : 4.868744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.115973 s ] [ CPU TIME: 3.944186 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016758 GB ] [ VIRT MEM : 4.868744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.118267 s ] [ CPU TIME: 4.093332 s ] <<<<< .. + + AO map initialized : 1318950480 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026302 GB ] [ VIRT MEM : 4.882862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.154302 s ] [ CPU TIME: 6.470525 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026302 GB ] [ VIRT MEM : 4.882862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.157740 s ] [ CPU TIME: 6.697255 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026302 GB ] [ VIRT MEM : 4.882862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.158364 s ] [ CPU TIME: 6.738788 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026413 GB ] [ VIRT MEM : 4.886768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.166154 s ] [ CPU TIME: 7.115786 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026562 GB ] [ VIRT MEM : 4.886768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.169988 s ] [ CPU TIME: 7.329503 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026627 GB ] [ VIRT MEM : 4.886768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.176779 s ] [ CPU TIME: 7.643007 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026627 GB ] [ VIRT MEM : 4.886768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.247529 s ] [ CPU TIME: 12.302275 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.026855 GB ] [ VIRT MEM : 4.886768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.250698 s ] [ CPU TIME: 12.497910 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.028347 GB ] [ VIRT MEM : 5.129204 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.405564 s ] [ CPU TIME: 20.671865 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.028549 GB ] [ VIRT MEM : 5.137024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.416802 s ] [ CPU TIME: 21.402121 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.028770 GB ] [ VIRT MEM : 5.137024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.421087 s ] [ CPU TIME: 21.685423 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.028782 GB ] [ VIRT MEM : 5.137024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.424729 s ] [ CPU TIME: 21.926465 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.028786 GB ] [ VIRT MEM : 5.137024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.428201 s ] [ CPU TIME: 22.155780 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.017702 0.000000 +C 6.000000 1.017702 0.000000 0.000000 +C 6.000000 -1.017702 0.000000 0.000000 +C 6.000000 0.000000 -1.017702 0.000000 +H 1.000000 0.000000 2.092429 0.000000 +H 1.000000 2.092429 0.000000 0.000000 +H 1.000000 0.000000 -2.092429 0.000000 +H 1.000000 -2.092429 0.000000 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0747 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 7401.05234909058 MB + Number of AO integrals : 625474990 + cpu time : 8196.73353000000 s + wall time : 123.001245021820 s ( x 66.6394354670632 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 6.362335 GB ] [ VIRT MEM : 12.767433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.168665 s ] [ CPU TIME: 8203.012799 s ] <<<<< .. + + Read mo_coef + Buffers : 527.9827 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 16.544933 GB ] [ VIRT MEM : 41.338627 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.218340 s ] [ CPU TIME: 8267.689940 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 16.568600 GB ] [ VIRT MEM : 41.338627 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.220302 s ] [ CPU TIME: 8267.829832 s ] <<<<< .. + + 12.50000 % in 52.5660300254822 s 5654.56085586548 MB + 28.12500 % in 117.969561100006 s 13921.1409606934 MB + 45.62500 % in 185.368399143219 s 13923.9502754211 MB + 64.06250 % in 226.453572034836 s 13923.9486351013 MB + 75.00000 % in 292.203639030457 s 13923.9512863159 MB + Molecular integrals provided: + Size of MO map 13923.9459838867 MB + Number of MO integrals: 730629384 + cpu time : 22660.4358460000 s + wall time : 340.052546024323 s ( x 66.6380420053647 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 24.658913 GB ] [ VIRT MEM : 31.245869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 463.240782 s ] [ CPU TIME: 30865.652762 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 24.658913 GB ] [ VIRT MEM : 31.245869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 463.246762 s ] [ CPU TIME: 30866.027986 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 743 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 24.658913 GB ] [ VIRT MEM : 31.245869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 463.255388 s ] [ CPU TIME: 30866.569511 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 24.658913 GB ] [ VIRT MEM : 31.245869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 463.256051 s ] [ CPU TIME: 30866.611050 s ] <<<<< .. + +* Dimension of the psi arrays 100000 + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 24.666454 GB ] [ VIRT MEM : 31.253326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 463.311500 s ] [ CPU TIME: 30869.726475 s ] <<<<< .. + + Read psi_coef 743 2 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 24.666477 GB ] [ VIRT MEM : 31.253326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 463.341773 s ] [ CPU TIME: 30871.589861 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 24.666477 GB ] [ VIRT MEM : 31.253326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 463.342413 s ] [ CPU TIME: 30871.631362 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 26.846039 GB ] [ VIRT MEM : 33.450058 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 481.846070 s ] [ CPU TIME: 30972.145017 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 26.846039 GB ] [ VIRT MEM : 33.450058 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 481.847515 s ] [ CPU TIME: 30972.145704 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 26.846039 GB ] [ VIRT MEM : 33.450058 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 481.848636 s ] [ CPU TIME: 30972.146320 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 26.852814 GB ] [ VIRT MEM : 33.516277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 481.889674 s ] [ CPU TIME: 30974.814436 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 26.852814 GB ] [ VIRT MEM : 33.516277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 493.830189 s ] [ CPU TIME: 30998.881984 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 26.852814 GB ] [ VIRT MEM : 33.516277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 493.830694 s ] [ CPU TIME: 30998.882340 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 26.852814 GB ] [ VIRT MEM : 33.516277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 504.902875 s ] [ CPU TIME: 31024.192904 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 26.864304 GB ] [ VIRT MEM : 33.516277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 523.498792 s ] [ CPU TIME: 32358.129190 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.864304 GB ] [ VIRT MEM : 33.516277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 523.499080 s ] [ CPU TIME: 32358.150716 s ] <<<<< .. + +* Nuclear repulsion energy 99.44981960704467 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 26.864304 GB ] [ VIRT MEM : 33.516277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 523.499813 s ] [ CPU TIME: 32358.203034 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 26.873169 GB ] [ VIRT MEM : 33.523735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 523.551720 s ] [ CPU TIME: 32361.877898 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.873398 GB ] [ VIRT MEM : 33.523735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 523.602740 s ] [ CPU TIME: 32365.447219 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.873398 GB ] [ VIRT MEM : 33.531193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 523.622701 s ] [ CPU TIME: 32366.860223 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 26.873398 GB ] [ VIRT MEM : 33.531193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 523.623421 s ] [ CPU TIME: 32366.911191 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.873398 GB ] [ VIRT MEM : 33.531193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 523.624116 s ] [ CPU TIME: 32366.960290 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.873398 GB ] [ VIRT MEM : 33.531193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 523.624813 s ] [ CPU TIME: 32367.009745 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.873398 GB ] [ VIRT MEM : 33.531193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 523.625580 s ] [ CPU TIME: 32367.063800 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.873398 GB ] [ VIRT MEM : 33.531193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 523.626141 s ] [ CPU TIME: 32367.103371 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 26.873398 GB ] [ VIRT MEM : 33.531193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 523.626743 s ] [ CPU TIME: 32367.146198 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 26.873398 GB ] [ VIRT MEM : 33.531193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 523.628065 s ] [ CPU TIME: 32367.239504 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 26.873398 GB ] [ VIRT MEM : 33.531193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 523.628736 s ] [ CPU TIME: 32367.287075 s ] <<<<< .. + +* Target maximum memory (GB) 170 +* Number of configurations 383 +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 26.917339 GB ] [ VIRT MEM : 33.593391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 523.635638 s ] [ CPU TIME: 32367.740113 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 26.917339 GB ] [ VIRT MEM : 33.593391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 523.640867 s ] [ CPU TIME: 32368.115684 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 26.924812 GB ] [ VIRT MEM : 33.593910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 523.760865 s ] [ CPU TIME: 32376.733237 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 26.924812 GB ] [ VIRT MEM : 33.598293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 523.761615 s ] [ CPU TIME: 32376.787555 s ] <<<<< .. + + + !!!!!!!! WARNING !!!!!!!!! + Within the 766 determinants selected + and the 16 states requested + We did not find only states with S^2 values close to 0.000000000000000E+000 + We will then set the first N_states eigenvectors of the H matrix + as the CI_eigenvectors + You should consider more states and maybe ask for s2_eig to be .True. or just + enlarge the CI space + + +.. >>>>> [ RES MEM : 27.249001 GB ] [ VIRT MEM : 34.086296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 525.001552 s ] [ CPU TIME: 32412.086838 s ] <<<<< .. + +* Energy of state 1 -153.6845147056314 +* S^2 of state 1 0.3045886618366975E-24 +* Energy of state 2 -153.6960702194667 +* S^2 of state 2 2.000000000000000 +* Saved determinants 766 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 27.249409 GB ] [ VIRT MEM : 34.086735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 525.118672 s ] [ CPU TIME: 32419.214608 s ] <<<<< .. + +* Number of generators 712 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 27.249409 GB ] [ VIRT MEM : 34.086735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 525.119344 s ] [ CPU TIME: 32419.262590 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 27.249409 GB ] [ VIRT MEM : 34.086735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 525.120012 s ] [ CPU TIME: 32419.309937 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 1.002450 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 27.249409 GB ] [ VIRT MEM : 34.086735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 525.120838 s ] [ CPU TIME: 32419.368415 s ] <<<<< .. + +* Number of unique beta determinants 384 +* Number of unique alpha determinants 384 + +.. >>>>> [ RES MEM : 27.250397 GB ] [ VIRT MEM : 34.101685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 525.143261 s ] [ CPU TIME: 32420.923157 s ] <<<<< .. + +* Number of selectors 712 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 27.259445 GB ] [ VIRT MEM : 34.118183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 525.162812 s ] [ CPU TIME: 32422.307713 s ] <<<<< .. + +* Number of core MOs 4 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.6845147056314 +* PT2 Energy denominator -153.6960702194667 +* Estimated memory/thread (Gb) 0.2168715000152588E-03 +* Number of active MOs 272 + Active MOs: + 5 6 7 8 9 10 + 11 12 13 14 15 16 + 17 18 19 20 21 22 + 23 24 25 26 27 28 + 29 30 31 32 33 34 + 35 36 37 38 39 40 + 41 42 43 44 45 46 + 47 48 49 50 51 52 + 53 54 55 56 57 58 + 59 60 61 62 63 64 + 65 66 67 68 69 70 + 71 72 73 74 75 76 + 77 78 79 80 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 + 203 204 205 206 207 208 + 209 210 211 212 213 214 + 215 216 217 218 219 220 + 221 222 223 224 225 226 + 227 228 229 230 231 232 + 233 234 235 236 237 238 + 239 240 241 242 243 244 + 245 246 247 248 249 250 + 251 252 253 254 255 256 + 257 258 259 260 261 262 + 263 264 265 266 267 268 + 269 270 271 272 273 274 + 275 276 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 27.262947 GB ] [ VIRT MEM : 34.128460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 525.207486 s ] [ CPU TIME: 32424.872702 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.016567 GB ] [ VIRT MEM : 33.884621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 525.279500 s ] [ CPU TIME: 32427.683393 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.016567 GB ] [ VIRT MEM : 33.884621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 525.281450 s ] [ CPU TIME: 32427.822373 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.016567 GB ] [ VIRT MEM : 33.884621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 525.283442 s ] [ CPU TIME: 32427.963902 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.016567 GB ] [ VIRT MEM : 33.884621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 525.284823 s ] [ CPU TIME: 32428.062592 s ] <<<<< .. + + Overlap of perturbed states: + 0.486868545781534 3.750685698716183E-014 + 3.750685698716183E-014 0.413972280208261 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 1.002450 +* Correlation ratio 0.6972609853264210E-01 + +Summary at N_det = 766 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.68451471 -153.69607022 +# Excit. (au) 0.00000000 -0.01155551 +# Excit. (eV) 0.00000000 -0.31444167 +# PT2 -0.89379438 0.00000000 -0.88977380 0.00000000 +# rPT2 -0.60112535 0.00000000 -0.62927245 0.00000000 +# +# E+PT2 -154.57830908 0.00000000 -154.58584401 0.00000000 +# E+rPT2 -154.28564006 0.00000000 -154.32534267 0.00000000 +# Excit. (au) 0.00000000 0.00000000 -0.00753493 0.00000000 +# Excit. (eV) 0.00000000 0.00000000 -0.20503601 0.00000000 +# ============ ============================= ============================= + + N_det = 766 + N_states = 2 + N_cfg = 383 + + * State 1 + < S^2 > = 3.045886618366975E-025 + E = -153.684514705631 + Variance = 2.46527519756853 +/- 0.000000000000000E+000 + PT norm = 0.697759661904824 +/- 0.000000000000000E+000 + PT2 = -0.893794377669422 +/- 0.000000000000000E+000 + rPT2 = -0.601125351804132 +/- 0.000000000000000E+000 + E+PT2 = -154.578309083301 +/- 0.000000000000000E+000 + E+rPT2 = -154.285640057436 +/- 0.000000000000000E+000 + + * State 2 + < S^2 > = 2.00000000000000 + E = -153.696070219467 + Variance = 2.43829092616271 +/- 0.000000000000000E+000 + PT norm = 0.643406776626001 +/- 0.000000000000000E+000 + PT2 = -0.889773795392989 +/- 0.000000000000000E+000 + rPT2 = -0.629272446035460 +/- 0.000000000000000E+000 + E+PT2 = -154.585844014860 +/- 0.000000000000000E+000 + E+rPT2 = -154.325342665502 +/- 0.000000000000000E+000 + + ----- + Variational Energy difference (au | eV) + Delta E = -1.155551383527609E-002 -0.314441670365820 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = -7.534931558842439E-003 -0.205036011312771 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = -3.970260806659298E-002 -1.08036341579446 +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 27.017765 GB ] [ VIRT MEM : 33.884628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 679.706553 s ] [ CPU TIME: 43337.160429 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.960473288900 + Vee = 150.132003038810 + Vecp = 0.000000000000000E+000 + T = 153.694135937415 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.952375690857 + Vee = 150.121407973995 + Vecp = 0.000000000000000E+000 + T = 153.685077890351 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 27.104523 GB ] [ VIRT MEM : 33.969032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 679.781669 s ] [ CPU TIME: 43342.291731 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 27.104527 GB ] [ VIRT MEM : 33.969032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 679.806958 s ] [ CPU TIME: 43344.046199 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 27.104527 GB ] [ VIRT MEM : 33.969032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 679.810320 s ] [ CPU TIME: 43344.270805 s ] <<<<< .. + +* Number of unique alpha determinants 803 +* Number of unique beta determinants 803 +* Saved determinants 1860 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.106239 GB ] [ VIRT MEM : 33.969032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 680.006515 s ] [ CPU TIME: 43355.298113 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 27.106239 GB ] [ VIRT MEM : 33.969032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 680.007159 s ] [ CPU TIME: 43355.344917 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 27.106239 GB ] [ VIRT MEM : 33.969032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 680.007744 s ] [ CPU TIME: 43355.387208 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 27.106239 GB ] [ VIRT MEM : 33.969032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 680.008346 s ] [ CPU TIME: 43355.429768 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.106239 GB ] [ VIRT MEM : 33.969032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 680.008620 s ] [ CPU TIME: 43355.449908 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 1860 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1629151403903961E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -153.6960702195 2.000000 0.180E+00 -153.6845147056 0.000000 0.252E+00 + 1 -153.8585343986 2.000005 0.294E-02 -153.8541012465 0.002933 0.562E-02 + 2 -153.8624754495 1.999999 0.863E-04 -153.8618577023 0.000137 0.152E-03 + 3 -153.8626161294 1.999999 0.555E-05 -153.8620919838 0.000008 0.672E-05 + 4 -153.8626275254 2.000000 0.149E-05 -153.8621033401 0.000001 0.125E-05 + 5 -153.8626305781 2.000000 0.280E-06 -153.8621061636 0.000000 0.363E-06 + 6 -153.8626311372 2.000000 0.503E-07 -153.8621069885 0.000000 0.820E-07 + 7 -153.8626312242 2.000000 0.819E-08 -153.8621071509 0.000000 0.127E-07 + 8 -153.8626312410 2.000000 0.171E-08 -153.8621071812 0.000000 0.327E-08 + 9 -153.8626312450 2.000000 0.296E-09 -153.8621071892 0.000000 0.979E-09 + 10 -153.8626312457 2.000000 0.687E-10 -153.8621071915 0.000000 0.215E-09 + 11 -153.8626312459 2.000000 0.155E-10 -153.8621071920 0.000000 0.520E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 27.121323 GB ] [ VIRT MEM : 33.927418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 680.745343 s ] [ CPU TIME: 43408.309860 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.117001 GB ] [ VIRT MEM : 33.922077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 680.746377 s ] [ CPU TIME: 43408.384782 s ] <<<<< .. + +* Energy of state 1 -153.8626312458545 +* S^2 of state 1 1.999999937302805 +* Energy of state 2 -153.8621071920379 +* S^2 of state 2 0.9732502374667321E-10 +* Saved determinants 1860 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 27.117435 GB ] [ VIRT MEM : 33.922638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 680.876413 s ] [ CPU TIME: 43414.773477 s ] <<<<< .. + +* Number of generators 1804 +* Number of comb teeth 47 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 1.008519 + +.. >>>>> [ RES MEM : 27.117435 GB ] [ VIRT MEM : 33.922638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 680.887342 s ] [ CPU TIME: 43415.555217 s ] <<<<< .. + +* Number of selectors 1804 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.8626312458545 +* PT2 Energy denominator -153.8621071920379 + +.. >>>>> [ RES MEM : 27.114765 GB ] [ VIRT MEM : 33.922989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 680.892164 s ] [ CPU TIME: 43415.901480 s ] <<<<< .. + +* Number of generators 1775 +* Number of comb teeth 41 + +.. >>>>> [ RES MEM : 27.114765 GB ] [ VIRT MEM : 33.922989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 680.902746 s ] [ CPU TIME: 43416.657827 s ] <<<<< .. + +* Number of selectors 1775 +* pt2_n_tasks_max 1 +* Number of tasks 1775 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1266804048791528 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.462206 0.325E-03 2.044162 0.140E-02 0.185975 0.943E-04 140.5988 + 9 -154.462511 0.129E-03 2.045454 0.590E-03 0.186054 0.385E-04 150.4587 + 24 -154.462331 0.457E-04 2.044676 0.219E-03 0.186008 0.112E-04 171.3005 + 32 -154.462345 0.343E-04 2.044697 0.126E-03 0.186014 0.101E-04 181.2213 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 27.073212 GB ] [ VIRT MEM : 33.851295 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 863.185981 s ] [ CPU TIME: 54128.872759 s ] <<<<< .. + +* Number of generators 1783 +* Number of comb teeth 40 + +.. >>>>> [ RES MEM : 27.073212 GB ] [ VIRT MEM : 33.851295 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 863.197077 s ] [ CPU TIME: 54129.512275 s ] <<<<< .. + +* Number of selectors 1783 +* pt2_n_tasks_max 1 +* Number of tasks 1783 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1266810089722276 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.416748 0.370E-03 2.059444 0.174E-02 0.190657 0.116E-03 138.7724 + 7 -154.417294 0.310E-03 2.061802 0.125E-02 0.190793 0.899E-04 141.1010 + 12 -154.417374 0.133E-03 2.061916 0.501E-03 0.190828 0.430E-04 154.3819 + 27 -154.417224 0.620E-04 2.061187 0.343E-03 0.190792 0.163E-04 190.7202 + 30 -154.417297 0.527E-04 2.061407 0.319E-03 0.190816 0.126E-04 195.2126 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.186028030880901 -1.069456013571103E-005 + -1.069456013571103E-005 0.190837617553186 + ------- + +.. >>>>> [ RES MEM : 27.072075 GB ] [ VIRT MEM : 33.849014 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1058.434225 s ] [ CPU TIME: 68129.771119 s ] <<<<< .. + +* Number of generators 1804 +* Number of comb teeth 47 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 1.008519 + +.. >>>>> [ RES MEM : 27.072075 GB ] [ VIRT MEM : 33.849014 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1058.444341 s ] [ CPU TIME: 68130.484487 s ] <<<<< .. + +* Number of selectors 1804 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 1.008519 +* Correlation ratio 0.3061928215420868 + +Summary at N_det = 1860 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.86263125 -153.86210719 +# Excit. (au) 0.00000000 0.00052405 +# Excit. (eV) 0.00000000 0.01426024 +# PT2 -0.59976190 0.00001111 -0.55526691 0.00002473 +# rPT2 -0.50568948 0.00000937 -0.46628264 0.00002076 +# +# E+PT2 -154.46239315 0.00001111 -154.41737410 0.00002473 +# E+rPT2 -154.36832073 0.00000937 -154.32838984 0.00002076 +# Excit. (au) 0.00000000 0.00001571 0.04501905 0.00002711 +# Excit. (eV) 0.00000000 0.00042745 1.22503110 0.00073763 +# ============ ============================= ============================= + + N_det = 1860 + N_states = 2 + N_cfg = 535 + + * State 1 + < S^2 > = 1.99999993730280 + E = -153.862631245854 + Variance = 2.04483074791206 +/- 4.535685956218770E-005 + PT norm = 0.431309669357065 +/- 3.640304479162013E-006 + PT2 = -0.599761903734082 +/- 1.110745690585261E-005 + rPT2 = -0.505689484664726 +/- 9.365256652157491E-006 + E+PT2 = -154.462393149589 +/- 1.110745690585261E-005 + E+rPT2 = -154.368320730519 +/- 9.365256652157491E-006 + + * State 2 + < S^2 > = 9.732502374667321E-011 + E = -153.862107192038 + Variance = 2.06168598189708 +/- 1.070123532259639E-004 + PT norm = 0.436849650970658 +/- 7.505455521612294E-006 + PT2 = -0.555266912085649 +/- 2.472727994597119E-005 + rPT2 = -0.466282643326766 +/- 2.076461104476891E-005 + E+PT2 = -154.417374104123 +/- 2.472727994597119E-005 + E+rPT2 = -154.328389835365 +/- 2.076461104476891E-005 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.240538166049191E-004 1.426023626502773E-002 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 4.501904546503321E-002 1.22503110256210 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 3.993089515455239E-002 1.08657542629301 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.001869290916 + Vee = 149.825855900739 + Vecp = 0.000000000000000E+000 + T = 153.863562537278 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -557.089917837047 + Vee = 149.877365066098 + Vecp = 0.000000000000000E+000 + T = 153.900625971867 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6011 -154.80642381 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.6293 -154.33710721 0.46931660 12.77076019 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1548 +* Number of unique beta determinants 1548 +* Saved determinants 4502 + +.. >>>>> [ RES MEM : 27.155342 GB ] [ VIRT MEM : 33.929913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1058.786664 s ] [ CPU TIME: 68147.449128 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 4502 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.3449400141835213E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -153.8626312459 2.000000 0.413E-01 -153.8621071920 0.000000 0.426E-01 + 1 -153.9454858263 0.005863 0.689E-03 -153.9455587394 1.994189 0.660E-03 + 2 -153.9469069859 0.000003 0.209E-04 -153.9469760602 1.999999 0.195E-04 + 3 -153.9469510293 0.000000 0.109E-05 -153.9470192570 2.000000 0.103E-05 + 4 -153.9469533629 0.000000 0.108E-06 -153.9470215432 2.000000 0.101E-06 + 5 -153.9469536197 0.000000 0.339E-07 -153.9470217865 2.000000 0.263E-07 + 6 -153.9469537214 0.000000 0.101E-07 -153.9470218651 2.000000 0.624E-08 + 7 -153.9469537433 0.000000 0.183E-08 -153.9470218791 2.000000 0.109E-08 + 8 -153.9469537469 0.000000 0.197E-09 -153.9470218813 2.000000 0.121E-09 + 9 -153.9469537474 0.000000 0.442E-10 -153.9470218816 2.000000 0.285E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 27.172501 GB ] [ VIRT MEM : 33.901360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1059.573402 s ] [ CPU TIME: 68203.116040 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.163643 GB ] [ VIRT MEM : 33.888268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1059.575004 s ] [ CPU TIME: 68203.230203 s ] <<<<< .. + +* Energy of state 1 -153.9469537474118 +* S^2 of state 1 0.2158928946834049E-10 +* Energy of state 2 -153.9470218816425 +* S^2 of state 2 1.999999989835014 +* Saved determinants 4502 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 27.156483 GB ] [ VIRT MEM : 33.880531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1059.823295 s ] [ CPU TIME: 68213.641126 s ] <<<<< .. + +* Number of generators 4442 +* Number of comb teeth 76 + Using 1/c_max^2 weight in selection + # Total weight 1.009120 1.000000 + +.. >>>>> [ RES MEM : 27.156483 GB ] [ VIRT MEM : 33.880531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1059.832757 s ] [ CPU TIME: 68214.308693 s ] <<<<< .. + +* Number of selectors 4442 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -153.9469537474118 +* PT2 Energy denominator -153.9470218816425 + +.. >>>>> [ RES MEM : 27.159855 GB ] [ VIRT MEM : 33.883698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1059.840310 s ] [ CPU TIME: 68214.843761 s ] <<<<< .. + +* Number of generators 4403 +* Number of comb teeth 70 + +.. >>>>> [ RES MEM : 27.159855 GB ] [ VIRT MEM : 33.883698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1059.847455 s ] [ CPU TIME: 68215.349636 s ] <<<<< .. + +* Number of selectors 4403 +* pt2_n_tasks_max 1 +* Number of tasks 4403 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1904745467379689 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.352880 0.429E-03 1.827284 0.180E-02 0.134442 0.140E-03 231.3428 + 19 -154.352805 0.119E-03 1.827425 0.642E-03 0.134404 0.293E-04 255.5868 + 20 -154.352826 0.928E-04 1.827532 0.515E-03 0.134405 0.231E-04 283.9180 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 27.219193 GB ] [ VIRT MEM : 33.943970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1343.811276 s ] [ CPU TIME: 88581.409554 s ] <<<<< .. + +* Number of generators 4411 +* Number of comb teeth 71 + +.. >>>>> [ RES MEM : 27.219193 GB ] [ VIRT MEM : 33.943970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1343.818132 s ] [ CPU TIME: 88581.899864 s ] <<<<< .. + +* Number of selectors 4411 +* pt2_n_tasks_max 1 +* Number of tasks 4411 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.1904752104356885 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.463169 0.568E-03 1.811086 0.316E-02 0.131075 0.124E-03 233.5491 + 23 -154.463254 0.118E-03 1.810276 0.519E-03 0.131151 0.321E-04 239.5375 + 24 -154.463263 0.121E-03 1.810310 0.522E-03 0.131153 0.323E-04 240.7688 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.134376303935439 -2.369334424368986E-004 + -2.369334424368986E-004 0.131144566359092 + ------- + +.. >>>>> [ RES MEM : 27.219265 GB ] [ VIRT MEM : 33.942684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1605.267793 s ] [ CPU TIME: 107326.428418 s ] <<<<< .. + +* Number of generators 4442 +* Number of comb teeth 76 + Using 1/c_max^2 weight in selection + # Total weight 1.009120 1.000000 + +.. >>>>> [ RES MEM : 27.219265 GB ] [ VIRT MEM : 33.942684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1605.274234 s ] [ CPU TIME: 107326.883352 s ] <<<<< .. + +* Number of selectors 4442 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.009120 1.000000 +* Correlation ratio 0.4622394603349537 + +Summary at N_det = 4502 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -153.94695375 -153.94702188 +# Excit. (au) 0.00000000 -0.00006813 +# Excit. (eV) 0.00000000 -0.00185403 +# PT2 -0.40580438 0.00007562 -0.51620385 0.00011344 +# rPT2 -0.35773348 0.00006666 -0.45635533 0.00010028 +# +# E+PT2 -154.35275813 0.00007562 -154.46322574 0.00011344 +# E+rPT2 -154.30468722 0.00006666 -154.40337721 0.00010028 +# Excit. (au) 0.00000000 0.00010694 -0.11046761 0.00013633 +# Excit. (eV) 0.00000000 0.00290999 -3.00597797 0.00370974 +# ============ ============================= ============================= + + N_det = 4502 + N_states = 2 + N_cfg = 768 + + * State 1 + < S^2 > = 2.158928946834049E-011 + E = -153.946953747412 + Variance = 1.82744977215536 +/- 3.894503813174748E-004 + PT norm = 0.366573736014242 +/- 3.030248146444213E-005 + PT2 = -0.405804378211986 +/- 7.561801791716513E-005 + rPT2 = -0.357733475923420 +/- 6.666043503802667E-005 + E+PT2 = -154.352758125624 +/- 7.561801791716513E-005 + E+rPT2 = -154.304687223335 +/- 6.666043503802667E-005 + + * State 2 + < S^2 > = 1.99999998983501 + E = -153.947021881643 + Variance = 1.81014487751751 +/- 4.929108066481455E-004 + PT norm = 0.362138877171579 +/- 4.047384682576555E-005 + PT2 = -0.516203854782755 +/- 1.134365650744570E-004 + rPT2 = -0.456355332585209 +/- 1.002847632814827E-004 + E+PT2 = -154.463225736425 +/- 1.134365650744570E-004 + E+rPT2 = -154.403377214228 +/- 1.002847632814827E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = -6.813423070184399E-005 -1.854027576478262E-003 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = -0.110467610801461 -3.00597797353618 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = -9.868999089248581E-002 -2.68549248670251 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.074469502418 + Vee = 149.713400296958 + Vecp = 0.000000000000000E+000 + T = 153.964295851003 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.960281694403 + Vee = 149.650089410783 + Vecp = 0.000000000000000E+000 + T = 153.913350794933 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5057 -154.15083179 + -0.6011 -154.33638318 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4663 -157.85052329 -3.69969149 -100.67377271 + -0.6293 -154.48712310 -0.15073991 -4.10184360 + =========== =================== =================== =================== + +* Number of unique alpha determinants 3150 +* Number of unique beta determinants 3150 +* Saved determinants 10872 + +.. >>>>> [ RES MEM : 27.304649 GB ] [ VIRT MEM : 34.022423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1605.932039 s ] [ CPU TIME: 107355.719904 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 10872 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.7749476656317711E-01 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -153.9469537474 0.000000 0.366E-01 -153.9470218816 2.000000 0.354E-01 + 1 -154.0314253728 0.000741 0.527E-03 -154.0306167477 1.999315 0.474E-03 + 2 -154.0325017243 0.000003 0.208E-04 -154.0316396901 2.000000 0.147E-04 + 3 -154.0325382193 0.000000 0.115E-05 -154.0316694082 2.000000 0.903E-06 + 4 -154.0325404828 0.000000 0.890E-07 -154.0316712208 2.000000 0.838E-07 + 5 -154.0325406815 0.000000 0.196E-07 -154.0316714447 2.000000 0.217E-07 + 6 -154.0325407301 0.000000 0.473E-08 -154.0316714993 2.000000 0.645E-08 + 7 -154.0325407429 0.000000 0.106E-08 -154.0316715142 2.000000 0.943E-09 + 8 -154.0325407452 0.000000 0.173E-09 -154.0316715162 2.000000 0.993E-10 + 9 -154.0325407456 0.000000 0.336E-10 -154.0316715164 2.000000 0.145E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 27.391834 GB ] [ VIRT MEM : 34.058372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1606.963665 s ] [ CPU TIME: 107429.671690 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.370499 GB ] [ VIRT MEM : 34.026627 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1606.966797 s ] [ CPU TIME: 107429.897214 s ] <<<<< .. + +* Energy of state 1 -154.0325407455972 +* S^2 of state 1 0.3582636143238964E-10 +* Energy of state 2 -154.0316715164001 +* S^2 of state 2 2.000000021420431 +* Saved determinants 10872 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 27.348953 GB ] [ VIRT MEM : 34.003025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1607.510777 s ] [ CPU TIME: 107450.944538 s ] <<<<< .. + +* Number of generators 10800 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.009505 1.000000 + +.. >>>>> [ RES MEM : 27.348953 GB ] [ VIRT MEM : 34.003025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1607.519572 s ] [ CPU TIME: 107451.567830 s ] <<<<< .. + +* Number of selectors 10800 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -154.0325407455972 +* PT2 Energy denominator -154.0316715164001 + +.. >>>>> [ RES MEM : 27.355911 GB ] [ VIRT MEM : 34.010361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1607.533456 s ] [ CPU TIME: 107452.556729 s ] <<<<< .. + +* Number of generators 10710 +* Number of comb teeth 97 + +.. >>>>> [ RES MEM : 27.352398 GB ] [ VIRT MEM : 34.006626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1607.537408 s ] [ CPU TIME: 107452.840184 s ] <<<<< .. + +* Number of selectors 10710 +* pt2_n_tasks_max 2 +* Number of tasks 10979 +* Number of fragmented tasks 269 +* Number of threads for PT2 72 +* Memory (Gb) 0.3443283353000879 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.397735 0.898E-03 1.591573 0.371E-02 0.092032 0.212E-03 205.7638 + 5 -154.398691 0.769E-03 1.595002 0.285E-02 0.092305 0.223E-03 225.7343 + 7 -154.398453 0.553E-03 1.593460 0.215E-02 0.092268 0.158E-03 286.8018 + 10 -154.398358 0.365E-03 1.593110 0.134E-02 0.092240 0.111E-03 307.6768 + 11 -154.398399 0.325E-03 1.592988 0.124E-02 0.092268 0.100E-03 333.0470 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 27.445507 GB ] [ VIRT MEM : 34.094498 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1940.675872 s ] [ CPU TIME: 131344.949984 s ] <<<<< .. + +* Number of generators 10730 +* Number of comb teeth 98 + +.. >>>>> [ RES MEM : 27.445507 GB ] [ VIRT MEM : 34.094498 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1940.679056 s ] [ CPU TIME: 131345.175328 s ] <<<<< .. + +* Number of selectors 10730 +* pt2_n_tasks_max 2 +* Number of tasks 11005 +* Number of fragmented tasks 275 +* Number of threads for PT2 72 +* Memory (Gb) 0.3443299498409033 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.389315 0.691E-03 1.581165 0.367E-02 0.090353 0.116E-03 208.1849 + 6 -154.388416 0.632E-03 1.577728 0.254E-02 0.090113 0.176E-03 209.8142 + 7 -154.388462 0.539E-03 1.577927 0.208E-02 0.090123 0.153E-03 226.3097 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 9.218780453678690E-002 5.519417141639524E-004 + 5.519417141639524E-004 9.012303966672564E-002 + ------- + +.. >>>>> [ RES MEM : 27.522396 GB ] [ VIRT MEM : 34.179039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2170.339576 s ] [ CPU TIME: 147812.733942 s ] <<<<< .. + +* Number of generators 10800 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.009505 1.000000 + +.. >>>>> [ RES MEM : 27.522396 GB ] [ VIRT MEM : 34.179039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2170.342490 s ] [ CPU TIME: 147812.940634 s ] <<<<< .. + +* Number of selectors 10800 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.009505 1.000000 +* Correlation ratio 0.5400478098337778 + +Summary at N_det = 10872 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.03254075 -154.03167152 +# Excit. (au) 0.00000000 0.00086923 +# Excit. (eV) 0.00000000 0.02365294 +# PT2 -0.36564586 0.00028657 -0.35679059 0.00053905 +# rPT2 -0.33478295 0.00026238 -0.32729387 0.00049448 +# +# E+PT2 -154.39818660 0.00028657 -154.38846211 0.00053905 +# E+rPT2 -154.36732370 0.00026238 -154.35896539 0.00049448 +# Excit. (au) 0.00000000 0.00040527 0.00972450 0.00061049 +# Excit. (eV) 0.00000000 0.01102798 0.26461710 0.01661222 +# ============ ============================= ============================= + + N_det = 10872 + N_states = 2 + N_cfg = 1318 + + * State 1 + < S^2 > = 3.582636143238964E-011 + E = -154.032540745597 + Variance = 1.59273301747946 +/- 9.945642682296137E-004 + PT norm = 0.303624446540108 +/- 1.501313509054336E-004 + PT2 = -0.365645855620645 +/- 2.865696536384523E-004 + rPT2 = -0.334782950424649 +/- 2.623812978391484E-004 + E+PT2 = -154.398186601218 +/- 2.865696536384523E-004 + E+rPT2 = -154.367323696022 +/- 2.623812978391484E-004 + + * State 2 + < S^2 > = 2.00000002142043 + E = -154.031671516400 + Variance = 1.57792717242714 +/- 2.082907145799018E-003 + PT norm = 0.300204996072227 +/- 2.546272424830195E-004 + PT2 = -0.356790589629858 +/- 5.390483367251065E-004 + rPT2 = -0.327293871101868 +/- 4.944839409044188E-004 + E+PT2 = -154.388462106030 +/- 5.390483367251065E-004 + E+rPT2 = -154.358965387502 +/- 4.944839409044188E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 8.692291970646693E-004 2.365294045353239E-002 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 9.724495187848237E-003 0.264617095693029 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 8.358308519849755E-003 0.227441248384056 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.066637850543 + Vee = 149.583987388506 + Vecp = 0.000000000000000E+000 + T = 154.000290109396 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.954616527669 + Vee = 149.520654882137 + Vecp = 0.000000000000000E+000 + T = 153.952470522087 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3577 -155.28101184 + -0.5057 -154.28374293 + -0.6011 -154.39307194 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.4564 -154.24633906 1.03467279 28.15489157 + -0.4663 -154.35505624 -0.07131331 -1.94053475 + -0.6293 -154.41386756 -0.02079562 -0.56587799 + =========== =================== =================== =================== + +* Number of unique alpha determinants 6475 +* Number of unique beta determinants 6475 +* Saved determinants 26248 + +.. >>>>> [ RES MEM : 27.611595 GB ] [ VIRT MEM : 34.255215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2171.557875 s ] [ CPU TIME: 147867.999865 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 26248 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.1788175553083420 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -154.0325407456 0.000000 0.246E-01 -154.0316715164 2.000000 0.240E-01 + 1 -154.1060472906 0.000015 0.360E-03 -154.1045601690 2.000000 0.353E-03 + 2 -154.1069574270 0.000001 0.133E-04 -154.1054710340 2.000000 0.140E-04 + 3 -154.1069878124 0.000000 0.769E-06 -154.1055045911 2.000000 0.887E-06 + 4 -154.1069895756 0.000000 0.640E-07 -154.1055067930 2.000000 0.764E-07 + 5 -154.1069897296 0.000000 0.947E-08 -154.1055069959 2.000000 0.107E-07 + 6 -154.1069897524 0.000000 0.213E-08 -154.1055070248 2.000000 0.294E-08 + 7 -154.1069897581 0.000000 0.461E-09 -154.1055070322 2.000000 0.514E-09 + 8 -154.1069897592 0.000000 0.103E-09 -154.1055070335 2.000000 0.721E-10 + 9 -154.1069897595 0.000000 0.143E-10 -154.1055070336 2.000000 0.101E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 27.726540 GB ] [ VIRT MEM : 34.703796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2174.141927 s ] [ CPU TIME: 148053.562542 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.675064 GB ] [ VIRT MEM : 34.628105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2174.148592 s ] [ CPU TIME: 148054.042124 s ] <<<<< .. + +* Energy of state 1 -154.1069897594577 +* S^2 of state 1 0.8095602115964183E-11 +* Energy of state 2 -154.1055070336456 +* S^2 of state 2 1.999999934844243 +* Saved determinants 26248 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 27.614731 GB ] [ VIRT MEM : 34.564865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2175.097715 s ] [ CPU TIME: 148090.858334 s ] <<<<< .. + +* Number of generators 26127 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.009975 1.000000 + +.. >>>>> [ RES MEM : 27.613499 GB ] [ VIRT MEM : 34.563633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2175.110586 s ] [ CPU TIME: 148091.770023 s ] <<<<< .. + +* Number of selectors 26127 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -154.1069897594577 +* PT2 Energy denominator -154.1055070336456 + +.. >>>>> [ RES MEM : 27.629761 GB ] [ VIRT MEM : 34.579365 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2175.138163 s ] [ CPU TIME: 148093.722852 s ] <<<<< .. + +* Number of generators 25884 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 27.629761 GB ] [ VIRT MEM : 34.579365 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2175.141120 s ] [ CPU TIME: 148093.932295 s ] <<<<< .. + +* Number of selectors 25884 +* pt2_n_tasks_max 3 +* Number of tasks 26582 +* Number of fragmented tasks 349 +* Number of threads for PT2 72 +* Memory (Gb) 0.7156317631900311 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.388343 0.132E-02 1.348918 0.484E-02 0.064189 0.389E-03 290.2090 + 7 -154.387980 0.420E-03 1.346757 0.210E-02 0.064134 0.968E-04 371.1098 + 8 -154.387834 0.420E-03 1.346149 0.196E-02 0.064095 0.104E-03 381.1164 + 9 -154.388090 0.456E-03 1.347416 0.203E-02 0.064152 0.118E-03 394.7526 + 10 -154.388192 0.460E-03 1.347852 0.205E-02 0.064178 0.116E-03 408.5961 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 28.045055 GB ] [ VIRT MEM : 35.000656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2583.921473 s ] [ CPU TIME: 177409.334404 s ] <<<<< .. + +* Number of generators 25989 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.045055 GB ] [ VIRT MEM : 35.000656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2583.924522 s ] [ CPU TIME: 177409.553490 s ] <<<<< .. + +* Number of selectors 25989 +* pt2_n_tasks_max 3 +* Number of tasks 26659 +* Number of fragmented tasks 335 +* Number of threads for PT2 72 +* Memory (Gb) 0.7156400830671191 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.381946 0.134E-02 1.337822 0.452E-02 0.062683 0.392E-03 286.5712 + 6 -154.382504 0.921E-03 1.337319 0.392E-02 0.062940 0.242E-03 331.8154 + 7 -154.382617 0.801E-03 1.337832 0.334E-02 0.062966 0.214E-03 367.0490 + 9 -154.382656 0.661E-03 1.338210 0.285E-02 0.062975 0.170E-03 376.6430 + 12 -154.382684 0.431E-03 1.337857 0.188E-02 0.063000 0.115E-03 413.3940 + 13 -154.382455 0.402E-03 1.337126 0.175E-02 0.062930 0.110E-03 416.5802 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.416172248045639E-002 5.475487198916002E-004 + 5.475487198916002E-004 6.293017378669154E-002 + ------- + +.. >>>>> [ RES MEM : 28.187668 GB ] [ VIRT MEM : 35.145947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3074.247540 s ] [ CPU TIME: 212576.816259 s ] <<<<< .. + +* Number of generators 26127 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.009975 1.000000 + +.. >>>>> [ RES MEM : 28.187668 GB ] [ VIRT MEM : 35.145947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3074.250615 s ] [ CPU TIME: 212577.034027 s ] <<<<< .. + +* Number of selectors 26127 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.009975 1.000000 +* Correlation ratio 0.6389421603572333 + +Summary at N_det = 26248 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.10698976 -154.10550703 +# Excit. (au) 0.00000000 0.00148273 +# Excit. (eV) 0.00000000 0.04034704 +# PT2 -0.28114673 0.00040859 -0.27694812 0.00040236 +# rPT2 -0.26419549 0.00038396 -0.26055156 0.00037854 +# +# E+PT2 -154.38813649 0.00040859 -154.38245515 0.00040236 +# E+rPT2 -154.37118525 0.00038396 -154.36605859 0.00037854 +# Excit. (au) 0.00000000 0.00057784 0.00568134 0.00057345 +# Excit. (eV) 0.00000000 0.01572379 0.15459717 0.01560424 +# ============ ============================= ============================= + + N_det = 26248 + N_states = 2 + N_cfg = 2619 + + * State 1 + < S^2 > = 8.095602115964183E-012 + E = -154.106989759458 + Variance = 1.34772845595606 +/- 1.781205855565680E-003 + PT norm = 0.253301643264422 +/- 2.077632074973043E-004 + PT2 = -0.281146728500801 +/- 4.085935600237672E-004 + rPT2 = -0.264195490743151 +/- 3.839581441356261E-004 + E+PT2 = -154.388136487959 +/- 4.085935600237672E-004 + E+rPT2 = -154.371185250201 +/- 3.839581441356261E-004 + + * State 2 + < S^2 > = 1.99999993484424 + E = -154.105507033646 + Variance = 1.33712623347034 +/- 1.749029489036742E-003 + PT norm = 0.250858872250298 +/- 2.188015106177612E-004 + PT2 = -0.276948115421421 +/- 4.023562817314090E-004 + rPT2 = -0.260551560442388 +/- 3.785350078999203E-004 + E+PT2 = -154.382455149067 +/- 4.023562817314090E-004 + E+rPT2 = -154.366058594088 +/- 3.785350078999203E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 1.482725812110175E-003 4.034704018363549E-002 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.681338891489807E-003 0.154597166030018 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.126656112884764E-003 0.139503472931294 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.010619164191 + Vee = 149.436613438220 + Vecp = 0.000000000000000E+000 + T = 154.017196359469 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.926273130050 + Vee = 149.391732697362 + Vecp = 0.000000000000000E+000 + T = 153.979213791997 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3348 -154.38563832 + -0.3577 -154.52509607 + -0.5057 -154.35003139 + -0.6011 -154.40755151 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.3273 -154.39374937 -0.00811105 -0.22071297 + -0.4564 -154.30256570 0.22253037 6.05536221 + -0.4663 -154.36475286 -0.01472146 -0.40059160 + -0.6293 -154.39801036 0.00954115 0.25962791 + =========== =================== =================== =================== + +* Number of unique alpha determinants 13808 +* Number of unique beta determinants 13808 +* Saved determinants 63380 + +.. >>>>> [ RES MEM : 28.272331 GB ] [ VIRT MEM : 35.216232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3076.567589 s ] [ CPU TIME: 212675.240730 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 63380 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.4203260876238346 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -154.1069591719 0.000009 0.173E-01 -154.1055070336 2.000000 0.169E-01 + 1 -154.1661815260 0.000061 0.331E-03 -154.1640281690 1.999955 0.310E-03 + 2 -154.1671338757 0.000001 0.131E-04 -154.1649561421 2.000000 0.128E-04 + 3 -154.1671683701 0.000000 0.802E-06 -154.1649905777 2.000000 0.833E-06 + 4 -154.1671703788 0.000000 0.670E-07 -154.1649926922 2.000000 0.739E-07 + 5 -154.1671705451 0.000000 0.960E-08 -154.1649928938 2.000000 0.102E-07 + 6 -154.1671705673 0.000000 0.188E-08 -154.1649929217 2.000000 0.184E-08 + 7 -154.1671705718 0.000000 0.324E-09 -154.1649929262 2.000000 0.320E-09 + 8 -154.1671705727 0.000000 0.527E-10 -154.1649929270 2.000000 0.406E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 28.573090 GB ] [ VIRT MEM : 35.569050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3083.242212 s ] [ CPU TIME: 213147.282922 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 28.459831 GB ] [ VIRT MEM : 35.387402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3083.254972 s ] [ CPU TIME: 213148.199038 s ] <<<<< .. + +* Energy of state 1 -154.1671705727109 +* S^2 of state 1 0.2147395355432059E-10 +* Energy of state 2 -154.1649929269831 +* S^2 of state 2 2.000000076093118 +* Saved determinants 63380 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 28.288631 GB ] [ VIRT MEM : 35.213093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3085.196275 s ] [ CPU TIME: 213209.457626 s ] <<<<< .. + +* Number of generators 63131 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.010750 1.000000 + +.. >>>>> [ RES MEM : 28.288631 GB ] [ VIRT MEM : 35.213093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3085.217206 s ] [ CPU TIME: 213210.961033 s ] <<<<< .. + +* Number of selectors 63131 +* pt2_n_tasks_max 7 +* PT2 Energy denominator -154.1671705727109 +* PT2 Energy denominator -154.1649929269831 + +.. >>>>> [ RES MEM : 28.326351 GB ] [ VIRT MEM : 35.248501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3085.275449 s ] [ CPU TIME: 213215.143949 s ] <<<<< .. + +* Number of generators 62492 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.326351 GB ] [ VIRT MEM : 35.248501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3085.278659 s ] [ CPU TIME: 213215.374886 s ] <<<<< .. + +* Number of selectors 62492 +* pt2_n_tasks_max 7 +* Number of tasks 70175 +* Number of fragmented tasks 5748 +* Number of threads for PT2 72 +* Memory (Gb) 1.612373943775892 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.382999 0.122E-02 1.124541 0.457E-02 0.045032 0.299E-03 308.1538 + 4 -154.383160 0.900E-03 1.124057 0.321E-02 0.045107 0.246E-03 367.2289 + 5 -154.383073 0.647E-03 1.123152 0.242E-02 0.045117 0.176E-03 387.7739 + 6 -154.383289 0.613E-03 1.124808 0.271E-02 0.045144 0.155E-03 447.0390 + 7 -154.383630 0.653E-03 1.126322 0.284E-02 0.045218 0.162E-03 472.0550 + 8 -154.383129 0.766E-03 1.123920 0.349E-02 0.045107 0.181E-03 521.5310 + 9 -154.383532 0.932E-03 1.125707 0.396E-02 0.045196 0.229E-03 583.6209 + 11 -154.383769 0.785E-03 1.126321 0.336E-02 0.045264 0.193E-03 591.1451 + 12 -154.383947 0.749E-03 1.127318 0.320E-02 0.045299 0.186E-03 623.2970 + 13 -154.383754 0.632E-03 1.126731 0.274E-02 0.045240 0.156E-03 654.4609 + 14 -154.383883 0.557E-03 1.127320 0.250E-02 0.045267 0.134E-03 693.0511 + 15 -154.383687 0.555E-03 1.126786 0.238E-02 0.045211 0.137E-03 718.0300 + 16 -154.383927 0.573E-03 1.127895 0.250E-02 0.045264 0.139E-03 746.8840 + 18 -154.383932 0.565E-03 1.127810 0.239E-02 0.045272 0.141E-03 785.5200 + 19 -154.383806 0.550E-03 1.127254 0.233E-02 0.045241 0.136E-03 795.9799 + 20 -154.383700 0.498E-03 1.126707 0.219E-02 0.045217 0.121E-03 849.4407 + 22 -154.383545 0.450E-03 1.126081 0.204E-02 0.045179 0.107E-03 872.5059 + 24 -154.383459 0.419E-03 1.125731 0.190E-02 0.045157 0.996E-04 895.2135 + 25 -154.383298 0.395E-03 1.125078 0.180E-02 0.045117 0.931E-04 905.3186 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 29.716160 GB ] [ VIRT MEM : 36.687786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4001.692010 s ] [ CPU TIME: 278893.608451 s ] <<<<< .. + +* Number of generators 62599 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 29.716160 GB ] [ VIRT MEM : 36.687786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4001.716150 s ] [ CPU TIME: 278895.318346 s ] <<<<< .. + +* Number of selectors 62599 +* pt2_n_tasks_max 7 +* Number of tasks 70041 +* Number of fragmented tasks 5587 +* Number of threads for PT2 72 +* Memory (Gb) 1.612382422126830 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.378058 0.122E-02 1.112367 0.398E-02 0.044361 0.379E-03 280.1982 + 4 -154.377380 0.109E-02 1.109630 0.409E-02 0.044178 0.308E-03 305.6362 + 5 -154.377903 0.101E-02 1.112750 0.459E-02 0.044269 0.260E-03 355.5060 + 6 -154.377671 0.836E-03 1.111894 0.377E-02 0.044213 0.212E-03 424.1363 + 7 -154.377146 0.817E-03 1.109759 0.361E-02 0.044079 0.205E-03 446.6302 + 8 -154.377357 0.629E-03 1.110275 0.288E-02 0.044142 0.154E-03 487.8672 + 9 -154.377398 0.569E-03 1.111047 0.270E-02 0.044118 0.146E-03 521.9951 + 10 -154.377394 0.504E-03 1.111461 0.237E-02 0.044095 0.133E-03 546.6892 + 11 -154.377272 0.552E-03 1.111037 0.275E-02 0.044063 0.132E-03 552.0982 + 12 -154.377457 0.521E-03 1.111391 0.250E-02 0.044127 0.130E-03 615.5920 + 14 -154.377691 0.478E-03 1.112460 0.223E-02 0.044181 0.120E-03 666.7765 + 15 -154.377816 0.462E-03 1.113206 0.221E-02 0.044206 0.114E-03 677.1492 + 17 -154.377944 0.341E-03 1.113609 0.183E-02 0.044239 0.802E-04 710.0172 + 18 -154.377948 0.303E-03 1.113211 0.180E-02 0.044255 0.664E-04 780.0930 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.511722608862095E-002 3.174086074089021E-004 + 3.174086074089021E-004 4.425498940943343E-002 + ------- + +.. >>>>> [ RES MEM : 30.441254 GB ] [ VIRT MEM : 37.387325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4782.712990 s ] [ CPU TIME: 334877.116629 s ] <<<<< .. + +* Number of generators 63131 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.010750 1.000000 + +.. >>>>> [ RES MEM : 30.441254 GB ] [ VIRT MEM : 37.387325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4782.717021 s ] [ CPU TIME: 334877.402735 s ] <<<<< .. + +* Number of selectors 63131 +* pt2_n_tasks_max 7 + Using 1/c_max^2 weight in selection + # Total weight 1.010750 1.000000 +* Correlation ratio 0.7184553330075174 + +Summary at N_det = 63380 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.16717057 -154.16499293 +# Excit. (au) 0.00000000 0.00217765 +# Excit. (eV) 0.00000000 0.05925678 +# PT2 -0.21612706 0.00039496 -0.21295528 0.00030264 +# rPT2 -0.20679695 0.00037791 -0.20393034 0.00028981 +# +# E+PT2 -154.38329763 0.00039496 -154.37794820 0.00030264 +# E+rPT2 -154.37396752 0.00037791 -154.36892327 0.00028981 +# Excit. (au) 0.00000000 0.00055856 0.00534943 0.00049758 +# Excit. (eV) 0.00000000 0.01519917 0.14556535 0.01353979 +# ============ ============================= ============================= + + N_det = 63380 + N_states = 2 + N_cfg = 5502 + + * State 1 + < S^2 > = 2.147395355432059E-011 + E = -154.167170572711 + Variance = 1.12507829897050 +/- 1.801467820328235E-003 + PT norm = 0.212408159185614 +/- 2.190907390998128E-004 + PT2 = -0.216127056067703 +/- 3.949608680757099E-004 + rPT2 = -0.206796951263127 +/- 3.779105905218512E-004 + E+PT2 = -154.383297628779 +/- 3.949608680757099E-004 + E+rPT2 = -154.373967523974 +/- 3.779105905218512E-004 + + * State 2 + < S^2 > = 2.00000007609312 + E = -154.164992926983 + Variance = 1.11321097066013 +/- 1.799834378074647E-003 + PT norm = 0.210368698739697 +/- 1.577286834422163E-004 + PT2 = -0.212955275756394 +/- 3.026379953260509E-004 + rPT2 = -0.203930340688943 +/- 2.898123527254625E-004 + E+PT2 = -154.377948202740 +/- 3.026379953260509E-004 + E+rPT2 = -154.368923267672 +/- 2.898123527254625E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 2.177645727755362E-003 5.925678164220097E-002 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.349426039066602E-003 0.145565353752382 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.044256301941968E-003 0.137261258992560 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -556.993533864867 + Vee = 149.330132762434 + Vecp = 0.000000000000000E+000 + T = 154.046410922678 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.920554645897 + Vee = 149.292896574581 + Vecp = 0.000000000000000E+000 + T = 154.012845537288 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2642 -154.38399157 + -0.3348 -154.38479659 + -0.3577 -154.45377322 + -0.5057 -154.37302802 + -0.6011 -154.40796552 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2606 -154.37924085 0.00475073 0.12927390 + -0.3273 -154.38615223 -0.00135564 -0.03688885 + -0.4564 -154.33053880 0.12323442 3.35338066 + -0.4663 -154.36955960 0.00346842 0.09438066 + -0.6293 -154.39095877 0.01700675 0.46277730 + =========== =================== =================== =================== + +* Number of unique alpha determinants 30298 +* Number of unique beta determinants 30298 +* Saved determinants 153016 + +.. >>>>> [ RES MEM : 30.670982 GB ] [ VIRT MEM : 37.591419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4871.896302 s ] [ CPU TIME: 335089.994179 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 153016 +* Number of threads for diagonalization 72 +* Memory(Gb) 0.9977937452495098 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -154.1671705723 0.000000 0.111E-01 -154.1649929267 2.000000 0.106E-01 + 1 -154.2102517646 0.000027 0.262E-03 -154.2070191599 1.999992 0.255E-03 + 2 -154.2111349452 0.000001 0.133E-04 -154.2078947323 2.000000 0.133E-04 + 3 -154.2111776022 0.000000 0.108E-05 -154.2079379681 2.000000 0.105E-05 + 4 -154.2111807127 0.000000 0.113E-06 -154.2079411321 2.000000 0.109E-06 + 5 -154.2111810318 0.000000 0.159E-07 -154.2079414612 2.000000 0.148E-07 + 6 -154.2111810730 0.000000 0.279E-08 -154.2079415040 2.000000 0.247E-08 + 7 -154.2111810800 0.000000 0.422E-09 -154.2079415105 2.000000 0.439E-09 + 8 -154.2111810812 0.000000 0.665E-10 -154.2079415117 2.000000 0.570E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 31.389252 GB ] [ VIRT MEM : 38.477715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5662.361379 s ] [ CPU TIME: 336206.746227 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.823917 GB ] [ VIRT MEM : 37.747723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5662.421423 s ] [ CPU TIME: 336211.059002 s ] <<<<< .. + +* Energy of state 1 -154.2111810811708 +* S^2 of state 1 0.7006881775144294E-10 +* Energy of state 2 -154.2079415116590 +* S^2 of state 2 1.999999987517844 +* Saved determinants 153016 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 30.772945 GB ] [ VIRT MEM : 37.694828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5666.374116 s ] [ CPU TIME: 336293.276383 s ] <<<<< .. + +* Number of generators 152363 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.011714 1.000000 + +.. >>>>> [ RES MEM : 30.669521 GB ] [ VIRT MEM : 37.591187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5666.460858 s ] [ CPU TIME: 336299.492598 s ] <<<<< .. + +* Number of selectors 152363 +* pt2_n_tasks_max 16 +* PT2 Energy denominator -154.2111810811708 +* PT2 Energy denominator -154.2079415116590 + +.. >>>>> [ RES MEM : 30.770401 GB ] [ VIRT MEM : 37.690620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5666.606126 s ] [ CPU TIME: 336309.924976 s ] <<<<< .. + +* Number of generators 150266 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 30.770401 GB ] [ VIRT MEM : 37.690620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5666.611412 s ] [ CPU TIME: 336310.304826 s ] <<<<< .. + +* Number of selectors 150266 +* pt2_n_tasks_max 16 +* Number of tasks 179042 +* Number of fragmented tasks 7896 +* Number of threads for PT2 72 +* Memory (Gb) 3.777017108425498 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.378825 0.547E-03 0.929937 0.424E-02 0.032743 0.940E-04 489.1941 + 4 -154.380038 0.134E-02 0.934872 0.602E-02 0.033061 0.341E-03 561.7151 + 5 -154.380431 0.109E-02 0.936723 0.496E-02 0.033129 0.265E-03 642.3722 + 6 -154.380856 0.980E-03 0.940104 0.523E-02 0.033184 0.225E-03 709.0272 + 7 -154.380822 0.806E-03 0.940243 0.433E-02 0.033166 0.184E-03 787.6591 + 8 -154.380432 0.803E-03 0.937992 0.440E-02 0.033098 0.173E-03 870.0857 + 9 -154.380308 0.729E-03 0.937406 0.411E-02 0.033071 0.145E-03 926.3373 + 10 -154.380183 0.645E-03 0.936633 0.364E-02 0.033053 0.129E-03 948.5071 + 11 -154.380056 0.593E-03 0.935844 0.342E-02 0.033038 0.116E-03 983.2062 + 12 -154.380015 0.558E-03 0.935867 0.309E-02 0.033015 0.111E-03 1038.1552 + 13 -154.379923 0.593E-03 0.935046 0.339E-02 0.033009 0.114E-03 1078.5363 + 14 -154.379916 0.551E-03 0.935107 0.314E-02 0.033002 0.105E-03 1170.9842 + 15 -154.379931 0.513E-03 0.935625 0.297E-02 0.032993 0.981E-04 1177.6411 + 17 -154.379889 0.486E-03 0.935600 0.273E-02 0.032977 0.953E-04 1215.4811 + 18 -154.379941 0.436E-03 0.935839 0.252E-02 0.032992 0.838E-04 1273.7281 + 19 -154.379846 0.423E-03 0.935150 0.248E-02 0.032976 0.807E-04 1328.0063 + 20 -154.379969 0.420E-03 0.936094 0.254E-02 0.032992 0.781E-04 1379.8522 + 21 -154.380091 0.433E-03 0.936793 0.265E-02 0.033018 0.795E-04 1395.6132 + 22 -154.380094 0.413E-03 0.936827 0.253E-02 0.033017 0.757E-04 1428.6487 + 23 -154.380028 0.400E-03 0.936473 0.244E-02 0.033003 0.737E-04 1470.9671 + 24 -154.380018 0.382E-03 0.936470 0.234E-02 0.032999 0.706E-04 1500.4791 + 25 -154.380034 0.387E-03 0.936678 0.232E-02 0.032998 0.726E-04 1601.9002 + 28 -154.380054 0.348E-03 0.936588 0.211E-02 0.033006 0.656E-04 1643.8332 + 29 -154.380157 0.352E-03 0.937017 0.208E-02 0.033030 0.678E-04 1687.0871 + 30 -154.380207 0.343E-03 0.937367 0.204E-02 0.033037 0.659E-04 1808.6192 + 32 -154.380207 0.310E-03 0.937331 0.183E-02 0.033038 0.616E-04 1824.6954 + 33 -154.380185 0.301E-03 0.937230 0.178E-02 0.033033 0.599E-04 1848.8810 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 38.934601 GB ] [ VIRT MEM : 45.885960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7516.528761 s ] [ CPU TIME: 468843.791132 s ] <<<<< .. + +* Number of generators 150482 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 38.934601 GB ] [ VIRT MEM : 45.885960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7516.534086 s ] [ CPU TIME: 468844.173892 s ] <<<<< .. + +* Number of selectors 150482 +* pt2_n_tasks_max 16 +* Number of tasks 178061 +* Number of fragmented tasks 7585 +* Number of threads for PT2 72 +* Memory (Gb) 3.777034223601222 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.375036 0.136E-02 0.934617 0.700E-02 0.032388 0.324E-03 440.8660 + 4 -154.375344 0.903E-03 0.934265 0.465E-02 0.032514 0.237E-03 525.3929 + 5 -154.375111 0.738E-03 0.931766 0.448E-02 0.032504 0.185E-03 682.5470 + 6 -154.375221 0.585E-03 0.932188 0.357E-02 0.032543 0.150E-03 693.0243 + 7 -154.375270 0.495E-03 0.931609 0.307E-02 0.032581 0.130E-03 800.4960 + 8 -154.374825 0.494E-03 0.929948 0.275E-02 0.032462 0.131E-03 881.1175 + 9 -154.374489 0.645E-03 0.927591 0.375E-02 0.032418 0.142E-03 904.0792 + 10 -154.374469 0.562E-03 0.927676 0.320E-02 0.032408 0.131E-03 918.5469 + 11 -154.374416 0.525E-03 0.927586 0.289E-02 0.032395 0.118E-03 960.3989 + 12 -154.374783 0.563E-03 0.929437 0.303E-02 0.032476 0.128E-03 1005.4799 + 13 -154.374631 0.481E-03 0.928407 0.272E-02 0.032449 0.107E-03 1076.9085 + 14 -154.374680 0.448E-03 0.928591 0.252E-02 0.032462 0.993E-04 1111.3340 + 15 -154.374908 0.477E-03 0.929741 0.262E-02 0.032514 0.106E-03 1193.8082 + 16 -154.374728 0.561E-03 0.928698 0.303E-02 0.032480 0.123E-03 1199.6149 + 18 -154.374846 0.524E-03 0.929047 0.275E-02 0.032512 0.116E-03 1278.4931 + 19 -154.374546 0.581E-03 0.927490 0.304E-02 0.032452 0.125E-03 1299.5109 + 20 -154.374392 0.572E-03 0.926457 0.307E-02 0.032424 0.122E-03 1339.2740 + 21 -154.374416 0.529E-03 0.926519 0.286E-02 0.032429 0.112E-03 1377.9639 + 22 -154.374508 0.513E-03 0.927323 0.285E-02 0.032439 0.107E-03 1384.6426 + 23 -154.374412 0.499E-03 0.926877 0.276E-02 0.032418 0.104E-03 1409.6630 + 24 -154.374539 0.468E-03 0.927539 0.260E-02 0.032444 0.980E-04 1444.6619 + 25 -154.374623 0.457E-03 0.927942 0.252E-02 0.032461 0.956E-04 1470.5550 + 26 -154.374612 0.439E-03 0.928251 0.244E-02 0.032447 0.929E-04 1486.6189 + 27 -154.374732 0.427E-03 0.928858 0.237E-02 0.032470 0.897E-04 1532.6246 + 28 -154.374741 0.411E-03 0.928768 0.229E-02 0.032476 0.866E-04 1599.3840 + 29 -154.374684 0.368E-03 0.928431 0.213E-02 0.032469 0.752E-04 1642.0790 + 30 -154.374669 0.355E-03 0.928225 0.207E-02 0.032470 0.727E-04 1704.0839 + 31 -154.374616 0.348E-03 0.928041 0.201E-02 0.032456 0.716E-04 1738.4110 + 32 -154.374628 0.337E-03 0.927872 0.195E-02 0.032466 0.701E-04 1764.1780 + 33 -154.374679 0.322E-03 0.928053 0.192E-02 0.032479 0.647E-04 1801.0840 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.303328210440953E-002 -3.372276006178762E-004 + -3.372276006178762E-004 3.247867911558563E-002 + ------- + +.. >>>>> [ RES MEM : 39.317097 GB ] [ VIRT MEM : 46.200413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9338.675152 s ] [ CPU TIME: 599391.061487 s ] <<<<< .. + +* Number of generators 152363 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.011714 1.000000 + +.. >>>>> [ RES MEM : 39.317097 GB ] [ VIRT MEM : 46.200413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9338.680500 s ] [ CPU TIME: 599391.440664 s ] <<<<< .. + +* Number of selectors 152363 +* pt2_n_tasks_max 16 + Using 1/c_max^2 weight in selection + # Total weight 1.011714 1.000000 +* Correlation ratio 0.7775130054374138 + +Summary at N_det = 153016 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.21118108 -154.20794151 +# Excit. (au) 0.00000000 0.00323957 +# Excit. (eV) 0.00000000 0.08815321 +# PT2 -0.16900371 0.00030118 -0.16673798 0.00032249 +# rPT2 -0.16359948 0.00029155 -0.16149290 0.00031235 +# +# E+PT2 -154.38018479 0.00030118 -154.37467949 0.00032249 +# E+rPT2 -154.37478056 0.00029155 -154.36943441 0.00031235 +# Excit. (au) 0.00000000 0.00042593 0.00550530 0.00044126 +# Excit. (eV) 0.00000000 0.01159019 0.14980690 0.01200729 +# ============ ============================= ============================= + + N_det = 153016 + N_states = 2 + N_cfg = 12041 + + * State 1 + < S^2 > = 7.006881775144294E-011 + E = -154.211181081171 + Variance = 0.937230268229945 +/- 1.778731601627415E-003 + PT norm = 0.181750604137674 +/- 1.648986397420670E-004 + PT2 = -0.169003706483292 +/- 3.011791145910117E-004 + rPT2 = -0.163599478749621 +/- 2.915483167952485E-004 + E+PT2 = -154.380184787654 +/- 3.011791145910117E-004 + E+rPT2 = -154.374780559920 +/- 2.915483167952485E-004 + + * State 2 + < S^2 > = 1.99999998751784 + E = -154.207941511659 + Variance = 0.928053381570235 +/- 1.924487416356809E-003 + PT norm = 0.180218420577880 +/- 1.793892008937919E-004 + PT2 = -0.166737976238969 +/- 3.224921522631787E-004 + rPT2 = -0.161492900155377 +/- 3.123475174706982E-004 + E+PT2 = -154.374679487898 +/- 3.224921522631787E-004 + E+rPT2 = -154.369434411814 +/- 3.123475174706982E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 3.239569511833906E-003 8.815321093360096E-002 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.505299756160320E-003 0.149806895294175 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.346148106088661E-003 0.145476156617956 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.004559057076 + Vee = 149.267434823722 + Vecp = 0.000000000000000E+000 + T = 154.076123545139 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.936784113305 + Vee = 149.234951484949 + Vecp = 0.000000000000000E+000 + T = 154.044071509653 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2068 -154.37785973 + -0.2642 -154.38101491 + -0.3348 -154.38267661 + -0.3577 -154.42622053 + -0.5057 -154.38012689 + -0.6011 -154.40452674 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.2039 -154.37137954 0.00648019 0.17633502 + -0.2606 -154.37543636 0.00557855 0.15180019 + -0.3273 -154.38105558 0.00162102 0.04411025 + -0.4564 -154.34408015 0.08214038 2.23515453 + -0.4663 -154.37101425 0.00911265 0.24796789 + -0.6293 -154.38640353 0.01812321 0.49315785 + =========== =================== =================== =================== + +* Number of unique alpha determinants 66736 +* Number of unique beta determinants 66736 +* Saved determinants 369036 + +.. >>>>> [ RES MEM : 39.390171 GB ] [ VIRT MEM : 46.274586 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9762.857525 s ] [ CPU TIME: 600031.968769 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 369036 +* Number of threads for diagonalization 72 +* Memory(Gb) 2.374402616173029 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -154.2108953672 0.000112 0.686E-02 -154.2077409042 2.000027 0.650E-02 + 1 -154.2399383574 0.000015 0.209E-03 -154.2358390787 1.999999 0.215E-03 + 2 -154.2406869817 0.000001 0.151E-04 -154.2365949910 2.000000 0.148E-04 + 3 -154.2407363925 0.000000 0.154E-05 -154.2366444371 2.000000 0.150E-05 + 4 -154.2407413733 0.000000 0.179E-06 -154.2366493015 2.000000 0.171E-06 + 5 -154.2407419895 0.000000 0.277E-07 -154.2366498795 2.000000 0.231E-07 + 6 -154.2407420826 0.000000 0.518E-08 -154.2366499573 2.000000 0.367E-08 + 7 -154.2407420994 0.000000 0.113E-08 -154.2366499688 2.000000 0.777E-09 + 8 -154.2407421028 -0.000000 0.228E-09 -154.2366499709 2.000000 0.135E-09 + 9 -154.2407421035 -0.000000 0.375E-10 -154.2366499713 2.000000 0.200E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 41.210415 GB ] [ VIRT MEM : 48.414051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13985.320492 s ] [ CPU TIME: 605040.471128 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 39.780827 GB ] [ VIRT MEM : 46.653786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13985.468573 s ] [ CPU TIME: 605045.786099 s ] <<<<< .. + +* Energy of state 1 -154.2407421034738 +* S^2 of state 1 -0.6007701810283768E-10 +* Energy of state 2 -154.2366499712923 +* S^2 of state 2 1.999999976587124 +* Saved determinants 369036 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 39.721035 GB ] [ VIRT MEM : 46.589714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13994.413435 s ] [ CPU TIME: 605190.034065 s ] <<<<< .. + +* Number of generators 365526 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.012718 1.000000 + +.. >>>>> [ RES MEM : 39.476273 GB ] [ VIRT MEM : 46.345188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13994.653511 s ] [ CPU TIME: 605206.770543 s ] <<<<< .. + +* Number of selectors 365526 +* pt2_n_tasks_max 37 +* PT2 Energy denominator -154.2407421034738 +* PT2 Energy denominator -154.2366499712923 + +.. >>>>> [ RES MEM : 39.706749 GB ] [ VIRT MEM : 46.576340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13995.095304 s ] [ CPU TIME: 605237.826743 s ] <<<<< .. + +* Number of generators 357949 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 39.706749 GB ] [ VIRT MEM : 46.576340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13995.107411 s ] [ CPU TIME: 605238.684259 s ] <<<<< .. + +* Number of selectors 357949 +* pt2_n_tasks_max 36 +* Number of tasks 419314 +* Number of fragmented tasks 9633 +* Number of threads for PT2 72 +* Memory (Gb) 8.993357238285244 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.377131 0.351E-03 0.789260 0.241E-02 0.025523 0.153E-03 1027.0561 + 4 -154.378317 0.131E-02 0.796001 0.755E-02 0.025723 0.240E-03 1057.9819 + 5 -154.378535 0.100E-02 0.799401 0.666E-02 0.025687 0.186E-03 1141.3059 + 6 -154.378689 0.818E-03 0.798551 0.551E-02 0.025774 0.172E-03 1518.1318 + 9 -154.378713 0.580E-03 0.800031 0.397E-02 0.025726 0.120E-03 1610.4109 + 10 -154.378886 0.567E-03 0.801788 0.426E-02 0.025737 0.105E-03 1674.9162 + 11 -154.378855 0.517E-03 0.801721 0.375E-02 0.025731 0.970E-04 1687.4049 + 12 -154.378462 0.572E-03 0.799267 0.394E-02 0.025668 0.106E-03 1788.3598 + 13 -154.378312 0.533E-03 0.798169 0.358E-02 0.025655 0.991E-04 1861.3001 + 14 -154.378486 0.514E-03 0.798818 0.334E-02 0.025702 0.962E-04 1942.9649 + 15 -154.378360 0.494E-03 0.797262 0.348E-02 0.025713 0.901E-04 2031.7139 + 17 -154.378577 0.417E-03 0.798782 0.297E-02 0.025747 0.787E-04 2094.0659 + 18 -154.378612 0.394E-03 0.799211 0.283E-02 0.025744 0.741E-04 2149.4359 + 19 -154.378580 0.374E-03 0.799481 0.269E-02 0.025724 0.731E-04 2260.5820 + 20 -154.378734 0.351E-03 0.800570 0.259E-02 0.025744 0.641E-04 2329.4030 + 21 -154.378786 0.338E-03 0.801142 0.253E-02 0.025746 0.610E-04 2358.5329 + 22 -154.378776 0.322E-03 0.801284 0.242E-02 0.025741 0.584E-04 2434.5101 + 23 -154.378710 0.336E-03 0.801075 0.230E-02 0.025724 0.674E-04 2457.8439 + 24 -154.378617 0.335E-03 0.800445 0.230E-02 0.025711 0.658E-04 2540.8802 + 25 -154.378551 0.328E-03 0.800127 0.222E-02 0.025697 0.646E-04 2575.2480 + 26 -154.378539 0.321E-03 0.799711 0.215E-02 0.025709 0.636E-04 2618.1929 + 27 -154.378607 0.316E-03 0.799833 0.207E-02 0.025732 0.654E-04 2714.6898 + 28 -154.378572 0.306E-03 0.799693 0.200E-02 0.025722 0.638E-04 2782.2149 + 29 -154.378724 0.333E-03 0.800525 0.211E-02 0.025756 0.703E-04 2904.5549 + 30 -154.378717 0.322E-03 0.800614 0.204E-02 0.025751 0.680E-04 2948.2219 + 31 -154.378818 0.295E-03 0.801008 0.194E-02 0.025776 0.600E-04 2993.8479 + 32 -154.378786 0.287E-03 0.800898 0.188E-02 0.025770 0.584E-04 3302.7219 + 36 -154.378836 0.247E-03 0.800922 0.161E-02 0.025783 0.492E-04 3314.3979 + 37 -154.378726 0.265E-03 0.800228 0.172E-02 0.025764 0.517E-04 3328.9262 + 38 -154.378711 0.258E-03 0.800154 0.167E-02 0.025760 0.504E-04 3367.7291 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 46.870403 GB ] [ VIRT MEM : 53.904121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17365.640264 s ] [ CPU TIME: 846788.533273 s ] <<<<< .. + +* Number of generators 357535 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 46.870403 GB ] [ VIRT MEM : 53.904121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17365.652433 s ] [ CPU TIME: 846789.395144 s ] <<<<< .. + +* Number of selectors 357535 +* pt2_n_tasks_max 36 +* Number of tasks 416030 +* Number of fragmented tasks 9191 +* Number of threads for PT2 72 +* Memory (Gb) 8.993324434198438 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.373520 0.262E-03 0.793701 0.367E-02 0.025574 0.611E-04 796.9190 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.576009859181945E-002 5.168800835781884E-004 + 5.168800835781884E-004 2.557372934154099E-002 + ------- + +.. >>>>> [ RES MEM : 47.829086 GB ] [ VIRT MEM : 54.783390 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18178.352059 s ] [ CPU TIME: 904972.670774 s ] <<<<< .. + +* Number of generators 365526 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.012718 1.000000 + +.. >>>>> [ RES MEM : 47.829086 GB ] [ VIRT MEM : 54.783390 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18178.375263 s ] [ CPU TIME: 904974.326337 s ] <<<<< .. + +* Number of selectors 365526 +* pt2_n_tasks_max 37 + Using 1/c_max^2 weight in selection + # Total weight 1.012718 1.000000 +* Correlation ratio 0.8171973932360104 + +Summary at N_det = 369036 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.24074210 -154.23664997 +# Excit. (au) 0.00000000 0.00409213 +# Excit. (eV) 0.00000000 0.11135263 +# PT2 -0.13796858 0.00025804 -0.13687021 0.00026243 +# rPT2 -0.13450375 0.00025156 -0.13345721 0.00025589 +# +# E+PT2 -154.37871068 0.00025804 -154.37352018 0.00026243 +# E+rPT2 -154.37524585 0.00025156 -154.37010718 0.00025589 +# Excit. (au) 0.00000000 0.00036492 0.00519051 0.00036804 +# Excit. (eV) 0.00000000 0.00993011 0.14124091 0.01001500 +# ============ ============================= ============================= + + N_det = 369036 + N_states = 2 + N_cfg = 26427 + + * State 1 + < S^2 > = -6.007701810283768E-011 + E = -154.240742103474 + Variance = 0.800154060485931 +/- 1.671622283781072E-003 + PT norm = 0.160499528322732 +/- 1.569544438572180E-004 + PT2 = -0.137968580617722 +/- 2.580408101994505E-004 + rPT2 = -0.134503750737748 +/- 2.515605847348647E-004 + E+PT2 = -154.378710684092 +/- 2.580408101994505E-004 + E+rPT2 = -154.375245854212 +/- 2.515605847348647E-004 + + * State 2 + < S^2 > = 1.99999997658712 + E = -154.236649971292 + Variance = 0.793700607601403 +/- 3.671572029967403E-003 + PT norm = 0.159917883119872 +/- 1.908799398602665E-004 + PT2 = -0.136870207098538 +/- 2.624337893746038E-004 + rPT2 = -0.133457208567944 +/- 2.558897345616455E-004 + E+PT2 = -154.373520178391 +/- 2.624337893746038E-004 + E+rPT2 = -154.370107179860 +/- 2.558897345616455E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.092132181455099E-003 0.111352631898236 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.190505700640224E-003 0.141240909389091 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.138674351246431E-003 0.139830505982283 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.057335685926 + Vee = 149.251486495045 + Vecp = 0.000000000000000E+000 + T = 154.115287480363 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -556.985828316585 + Vee = 149.218225599885 + Vecp = 0.000000000000000E+000 + T = 154.081133138364 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1636 -154.37739682 + -0.2068 -154.37765533 + -0.2642 -154.37978405 + -0.3348 -154.38136078 + -0.3577 -154.41280258 + -0.5057 -154.38231966 + -0.6011 -154.40102106 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1615 -154.37330973 0.00408709 0.11121531 + -0.2039 -154.37221795 0.00543738 0.14795867 + -0.2606 -154.37449925 0.00528480 0.14380672 + -0.3273 -154.37874503 0.00261575 0.07117826 + -0.4564 -154.35149478 0.06130780 1.66827080 + -0.4663 -154.37172065 0.01059901 0.28841380 + -0.6293 -154.38361392 0.01740715 0.47367280 + =========== =================== =================== =================== + +* Number of unique alpha determinants 140437 +* Number of unique beta determinants 140437 +* Saved determinants 890042 + +.. >>>>> [ RES MEM : 48.443707 GB ] [ VIRT MEM : 55.355255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20042.675285 s ] [ CPU TIME: 907277.740993 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 890042 +* Number of threads for diagonalization 72 +* Memory(Gb) 5.629847191274166 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -154.2405570071 0.000105 0.459E-02 -154.2364272666 2.000003 0.445E-02 + 1 -154.2604930362 0.000034 0.162E-03 -154.2559079358 2.000000 0.182E-03 + 2 -154.2610903549 0.000002 0.126E-04 -154.2565387647 2.000000 0.151E-04 + 3 -154.2611366012 0.000000 0.161E-05 -154.2565913991 2.000000 0.200E-05 + 4 -154.2611421629 0.000000 0.242E-06 -154.2565982004 2.000000 0.299E-06 + 5 -154.2611430003 0.000000 0.437E-07 -154.2565992552 2.000000 0.512E-07 + 6 -154.2611431565 0.000000 0.882E-08 -154.2565994440 2.000000 0.956E-08 + 7 -154.2611431875 0.000000 0.184E-08 -154.2565994794 2.000000 0.178E-08 + 8 -154.2611431934 0.000000 0.386E-09 -154.2565994858 2.000000 0.315E-09 + 9 -154.2611431945 -0.000000 0.705E-10 -154.2565994868 2.000000 0.599E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 52.432655 GB ] [ VIRT MEM : 60.146927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38932.094395 s ] [ CPU TIME: 927970.938078 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 48.984406 GB ] [ VIRT MEM : 55.902287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38932.427597 s ] [ CPU TIME: 927973.732030 s ] <<<<< .. + +* Energy of state 1 -154.2611431945482 +* S^2 of state 1 -0.2820528541879012E-11 +* Energy of state 2 -154.2565994868090 +* S^2 of state 2 2.000000047001894 +* Saved determinants 890042 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 48.327579 GB ] [ VIRT MEM : 55.238815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38954.406444 s ] [ CPU TIME: 928281.637413 s ] <<<<< .. + +* Number of generators 870057 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.013426 1.000000 + +.. >>>>> [ RES MEM : 48.370708 GB ] [ VIRT MEM : 55.284035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38954.834330 s ] [ CPU TIME: 928312.342789 s ] <<<<< .. + +* Number of selectors 870057 +* pt2_n_tasks_max 88 +* PT2 Energy denominator -154.2611431945482 +* PT2 Energy denominator -154.2565994868090 + +.. >>>>> [ RES MEM : 48.878517 GB ] [ VIRT MEM : 55.793312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38955.710190 s ] [ CPU TIME: 928364.139932 s ] <<<<< .. + +* Number of generators 845401 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 48.878517 GB ] [ VIRT MEM : 55.793312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38955.737514 s ] [ CPU TIME: 928366.102498 s ] <<<<< .. + +* Number of selectors 845401 +* pt2_n_tasks_max 85 +* Number of tasks 970025 +* Number of fragmented tasks 11094 +* Number of threads for PT2 72 +* Memory (Gb) 21.57331283863634 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.375692 0.113E-02 0.688651 0.596E-02 0.020610 0.235E-03 2330.9873 + 4 -154.376390 0.120E-02 0.691493 0.545E-02 0.020761 0.259E-03 2776.3987 + 5 -154.376618 0.953E-03 0.691919 0.419E-02 0.020826 0.212E-03 3108.6730 + 6 -154.377601 0.127E-02 0.697658 0.690E-02 0.020990 0.236E-03 3508.5770 + 7 -154.377612 0.106E-02 0.697986 0.579E-02 0.020982 0.198E-03 3865.7391 + 8 -154.377374 0.973E-03 0.695651 0.563E-02 0.020959 0.179E-03 4251.5757 + 9 -154.377255 0.845E-03 0.694558 0.486E-02 0.020953 0.158E-03 4670.8997 + 10 -154.377188 0.764E-03 0.693811 0.451E-02 0.020950 0.141E-03 4720.5599 + 11 -154.377335 0.695E-03 0.695069 0.413E-02 0.020963 0.127E-03 4868.9854 + 12 -154.377232 0.631E-03 0.694133 0.382E-02 0.020950 0.114E-03 5141.8238 + 13 -154.376850 0.677E-03 0.692616 0.376E-02 0.020864 0.130E-03 5279.8989 + 14 -154.376568 0.689E-03 0.690704 0.398E-02 0.020819 0.129E-03 5553.1847 + 15 -154.376716 0.658E-03 0.691764 0.386E-02 0.020839 0.121E-03 5732.3169 + 16 -154.376761 0.610E-03 0.691624 0.355E-02 0.020861 0.114E-03 5756.5672 + 17 -154.376749 0.573E-03 0.691465 0.333E-02 0.020860 0.107E-03 5834.7427 + 18 -154.376764 0.567E-03 0.691584 0.328E-02 0.020861 0.107E-03 6066.3874 + 19 -154.376853 0.543E-03 0.692295 0.318E-02 0.020872 0.101E-03 6370.1630 + 20 -154.376647 0.555E-03 0.691250 0.320E-02 0.020832 0.105E-03 7079.2818 + 24 -154.376760 0.464E-03 0.692041 0.272E-02 0.020852 0.858E-04 7157.6229 + 25 -154.376749 0.445E-03 0.691823 0.262E-02 0.020855 0.823E-04 7278.0257 + 26 -154.376743 0.428E-03 0.691766 0.251E-02 0.020854 0.790E-04 7351.1458 + 27 -154.376858 0.427E-03 0.692480 0.252E-02 0.020872 0.783E-04 7621.0203 + 28 -154.376807 0.415E-03 0.692132 0.246E-02 0.020863 0.760E-04 8168.6185 + 30 -154.376901 0.420E-03 0.692964 0.258E-02 0.020871 0.751E-04 8413.3064 + 31 -154.376772 0.427E-03 0.692276 0.259E-02 0.020846 0.771E-04 8832.9386 + 33 -154.376907 0.408E-03 0.693071 0.249E-02 0.020870 0.724E-04 8840.9208 + 34 -154.376885 0.396E-03 0.692933 0.242E-02 0.020866 0.703E-04 9081.5978 + 35 -154.376912 0.392E-03 0.692828 0.237E-02 0.020878 0.715E-04 9226.5828 + 36 -154.377050 0.405E-03 0.693663 0.245E-02 0.020902 0.734E-04 9319.0627 + 37 -154.377122 0.401E-03 0.694140 0.243E-02 0.020913 0.723E-04 9401.9804 + 38 -154.377083 0.392E-03 0.693825 0.238E-02 0.020909 0.705E-04 9470.7523 + 39 -154.377094 0.382E-03 0.693834 0.232E-02 0.020914 0.688E-04 9866.2978 + 41 -154.377151 0.362E-03 0.694355 0.227E-02 0.020918 0.641E-04 10209.5237 + 43 -154.377084 0.349E-03 0.694081 0.217E-02 0.020905 0.618E-04 10306.2810 + 44 -154.377130 0.341E-03 0.694427 0.212E-02 0.020909 0.603E-04 10320.4869 + 45 -154.377216 0.344E-03 0.694986 0.215E-02 0.020922 0.604E-04 10459.1481 + 46 -154.377189 0.338E-03 0.694957 0.210E-02 0.020914 0.596E-04 10526.1714 + 47 -154.377255 0.329E-03 0.695234 0.201E-02 0.020930 0.594E-04 10720.3393 + 48 -154.377288 0.324E-03 0.695519 0.198E-02 0.020933 0.582E-04 10806.6177 + 49 -154.377285 0.317E-03 0.695463 0.194E-02 0.020934 0.570E-04 10883.4924 + 50 -154.377409 0.335E-03 0.696369 0.211E-02 0.020950 0.581E-04 10971.9009 + 51 -154.377507 0.348E-03 0.696969 0.223E-02 0.020967 0.589E-04 11087.6385 + 52 -154.377433 0.349E-03 0.696525 0.223E-02 0.020954 0.593E-04 11240.5949 + 54 -154.377486 0.339E-03 0.696733 0.216E-02 0.020966 0.577E-04 11376.7137 + 55 -154.377416 0.335E-03 0.696373 0.216E-02 0.020952 0.565E-04 11429.2315 + 56 -154.377441 0.330E-03 0.696518 0.212E-02 0.020957 0.557E-04 11446.4408 + 57 -154.377454 0.324E-03 0.696654 0.209E-02 0.020957 0.547E-04 11447.5787 + 58 -154.377495 0.321E-03 0.696853 0.206E-02 0.020965 0.544E-04 11607.4628 + 59 -154.377551 0.321E-03 0.697281 0.207E-02 0.020972 0.539E-04 11673.0185 + 60 -154.377543 0.310E-03 0.697199 0.202E-02 0.020971 0.518E-04 11697.1867 + 61 -154.377525 0.305E-03 0.697088 0.199E-02 0.020968 0.510E-04 11809.2036 + 62 -154.377543 0.301E-03 0.697086 0.196E-02 0.020974 0.505E-04 11881.5532 + 63 -154.377494 0.300E-03 0.696737 0.196E-02 0.020966 0.503E-04 12002.2394 + 64 -154.377481 0.295E-03 0.696751 0.193E-02 0.020962 0.497E-04 12034.5629 + 65 -154.377426 0.296E-03 0.696437 0.192E-02 0.020952 0.499E-04 12090.3615 + 67 -154.377392 0.286E-03 0.696399 0.186E-02 0.020941 0.482E-04 12164.6629 + 68 -154.377374 0.283E-03 0.696228 0.184E-02 0.020940 0.475E-04 12252.5178 + 69 -154.377350 0.280E-03 0.696090 0.182E-02 0.020935 0.471E-04 12519.5367 + 71 -154.377254 0.281E-03 0.695478 0.182E-02 0.020920 0.471E-04 13020.3307 + 76 -154.377321 0.269E-03 0.695824 0.174E-02 0.020933 0.452E-04 13163.6727 + 80 -154.377453 0.265E-03 0.696688 0.171E-02 0.020955 0.446E-04 13236.1034 + 82 -154.377422 0.267E-03 0.696492 0.173E-02 0.020950 0.444E-04 13340.1288 + 83 -154.377390 0.266E-03 0.696266 0.173E-02 0.020946 0.441E-04 13363.9167 + 84 -154.377391 0.263E-03 0.696297 0.171E-02 0.020945 0.435E-04 13438.1583 + 85 -154.377438 0.264E-03 0.696595 0.171E-02 0.020953 0.438E-04 13511.1887 + 86 -154.377428 0.261E-03 0.696547 0.169E-02 0.020952 0.433E-04 13601.7418 + 87 -154.377464 0.260E-03 0.696683 0.168E-02 0.020961 0.436E-04 13658.3777 + 88 -154.377421 0.261E-03 0.696389 0.169E-02 0.020955 0.435E-04 13660.4979 + 89 -154.377403 0.256E-03 0.696282 0.165E-02 0.020952 0.428E-04 13999.3498 + 93 -154.377365 0.243E-03 0.696069 0.159E-02 0.020945 0.404E-04 14062.9453 + 94 -154.377332 0.243E-03 0.695859 0.158E-02 0.020940 0.403E-04 14065.8189 + 95 -154.377327 0.240E-03 0.695892 0.157E-02 0.020937 0.400E-04 14069.4509 + 96 -154.377323 0.238E-03 0.695856 0.155E-02 0.020937 0.396E-04 14141.7199 + 97 -154.377344 0.236E-03 0.695973 0.154E-02 0.020941 0.393E-04 14214.9096 + 98 -154.377368 0.235E-03 0.696146 0.153E-02 0.020945 0.391E-04 14330.9448 + 100 -154.377417 0.233E-03 0.696435 0.152E-02 0.020952 0.387E-04 14782.1138 + 103 -154.377419 0.229E-03 0.696466 0.147E-02 0.020952 0.389E-04 14981.4065 + 104 -154.377421 0.227E-03 0.696430 0.146E-02 0.020954 0.386E-04 14984.8532 + 111 -154.377445 0.211E-03 0.696639 0.133E-02 0.020957 0.366E-04 15335.9313 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 55.241047 GB ] [ VIRT MEM : 62.380878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54298.585659 s ] [ CPU TIME: 2017445.281023 s ] <<<<< .. + +* Number of generators 841455 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 55.241047 GB ] [ VIRT MEM : 62.380878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54298.654369 s ] [ CPU TIME: 2017450.175550 s ] <<<<< .. + +* Number of selectors 841455 +* pt2_n_tasks_max 85 +* Number of tasks 958115 +* Number of fragmented tasks 10431 +* Number of threads for PT2 72 +* Memory (Gb) 21.57300016973168 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.372403 0.115E-02 0.695828 0.238E-02 0.020848 0.383E-03 2277.4780 + 4 -154.372411 0.772E-03 0.694518 0.202E-02 0.020877 0.263E-03 2718.5393 + 5 -154.371465 0.117E-02 0.687665 0.754E-02 0.020743 0.245E-03 3155.7952 + 6 -154.371318 0.942E-03 0.687159 0.608E-02 0.020702 0.196E-03 3794.9552 + 7 -154.370900 0.893E-03 0.684600 0.572E-02 0.020633 0.177E-03 3852.4677 + 8 -154.371147 0.788E-03 0.685700 0.489E-02 0.020683 0.158E-03 4243.0832 + 9 -154.371415 0.724E-03 0.688479 0.501E-02 0.020697 0.139E-03 4684.6081 + 10 -154.371491 0.634E-03 0.688866 0.440E-02 0.020710 0.118E-03 4709.8171 + 11 -154.371311 0.612E-03 0.688268 0.409E-02 0.020670 0.115E-03 4871.2121 + 12 -154.371419 0.548E-03 0.688595 0.366E-02 0.020693 0.105E-03 5109.6895 + 13 -154.371455 0.473E-03 0.688988 0.323E-02 0.020689 0.928E-04 5293.2889 + 14 -154.371455 0.437E-03 0.688481 0.303E-02 0.020706 0.874E-04 5543.0971 + 15 -154.371382 0.394E-03 0.687935 0.282E-02 0.020694 0.762E-04 5681.9401 + 16 -154.371540 0.401E-03 0.689411 0.303E-02 0.020705 0.721E-04 5724.5275 + 17 -154.371547 0.391E-03 0.689427 0.284E-02 0.020711 0.730E-04 5810.4721 + 18 -154.371589 0.370E-03 0.689791 0.270E-02 0.020717 0.691E-04 6002.1457 + 19 -154.371666 0.359E-03 0.690330 0.261E-02 0.020725 0.657E-04 6294.2633 + 20 -154.371681 0.344E-03 0.690332 0.252E-02 0.020729 0.617E-04 6582.1011 + 21 -154.371711 0.328E-03 0.690418 0.240E-02 0.020738 0.593E-04 6668.4158 + 22 -154.371719 0.313E-03 0.690521 0.228E-02 0.020739 0.565E-04 6747.2692 + 23 -154.371880 0.330E-03 0.691520 0.233E-02 0.020765 0.591E-04 6955.8956 + 24 -154.371893 0.316E-03 0.691434 0.223E-02 0.020769 0.567E-04 7018.9563 + 25 -154.372006 0.324E-03 0.692268 0.230E-02 0.020788 0.575E-04 7129.1340 + 26 -154.371921 0.323E-03 0.691690 0.228E-02 0.020773 0.572E-04 7197.7361 + 27 -154.372108 0.363E-03 0.693129 0.263E-02 0.020797 0.600E-04 7434.4723 + 28 -154.372218 0.367E-03 0.693481 0.256E-02 0.020824 0.639E-04 7688.6992 + 29 -154.372184 0.379E-03 0.693136 0.267E-02 0.020824 0.650E-04 8216.2671 + 31 -154.372342 0.373E-03 0.693818 0.255E-02 0.020857 0.652E-04 8249.4098 + 32 -154.372273 0.367E-03 0.693315 0.252E-02 0.020846 0.640E-04 8462.9621 + 33 -154.372337 0.374E-03 0.693760 0.255E-02 0.020857 0.654E-04 8602.4018 + 34 -154.372269 0.370E-03 0.693310 0.252E-02 0.020845 0.646E-04 8813.4411 + 35 -154.372221 0.369E-03 0.693025 0.249E-02 0.020839 0.646E-04 9357.6139 + 37 -154.372239 0.353E-03 0.692916 0.239E-02 0.020848 0.619E-04 9375.6072 + 41 -154.372247 0.327E-03 0.692461 0.223E-02 0.020863 0.579E-04 9518.3639 + 42 -154.372268 0.320E-03 0.692740 0.219E-02 0.020862 0.565E-04 9746.7272 + 43 -154.372279 0.312E-03 0.692856 0.214E-02 0.020862 0.551E-04 9922.2684 + 44 -154.372309 0.306E-03 0.693034 0.206E-02 0.020867 0.548E-04 9978.1311 + 45 -154.372328 0.300E-03 0.693228 0.202E-02 0.020868 0.535E-04 10075.0154 + 46 -154.372319 0.293E-03 0.693042 0.199E-02 0.020870 0.524E-04 10289.9961 + 47 -154.372364 0.286E-03 0.693369 0.197E-02 0.020875 0.501E-04 10312.1688 + 48 -154.372429 0.287E-03 0.693769 0.197E-02 0.020886 0.502E-04 10395.9521 + 49 -154.372355 0.291E-03 0.693225 0.200E-02 0.020876 0.502E-04 10459.8372 + 50 -154.372440 0.279E-03 0.693627 0.194E-02 0.020894 0.469E-04 10595.3201 + 51 -154.372418 0.274E-03 0.693521 0.191E-02 0.020889 0.462E-04 10645.4851 + 52 -154.372454 0.271E-03 0.693774 0.189E-02 0.020895 0.457E-04 10735.5286 + 53 -154.372429 0.263E-03 0.693642 0.184E-02 0.020890 0.437E-04 11184.9670 + 58 -154.372324 0.245E-03 0.693107 0.168E-02 0.020869 0.409E-04 11187.1961 + 60 -154.372304 0.239E-03 0.693030 0.163E-02 0.020864 0.400E-04 11285.5223 + 61 -154.372308 0.235E-03 0.693136 0.161E-02 0.020863 0.393E-04 11389.1322 + 62 -154.372307 0.231E-03 0.693082 0.159E-02 0.020864 0.387E-04 11465.4391 + 63 -154.372379 0.238E-03 0.693564 0.163E-02 0.020874 0.395E-04 11502.9155 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.095747561439784E-002 -1.312473853490114E-005 + -1.312473853490114E-005 2.087427661791303E-002 + ------- + +.. >>>>> [ RES MEM : 59.618370 GB ] [ VIRT MEM : 66.572048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65809.419782 s ] [ CPU TIME: 2835782.581714 s ] <<<<< .. + +* Number of generators 870057 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.013426 1.000000 + +.. >>>>> [ RES MEM : 59.618370 GB ] [ VIRT MEM : 66.572048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65809.481825 s ] [ CPU TIME: 2835786.969148 s ] <<<<< .. + +* Number of selectors 870057 +* pt2_n_tasks_max 88 + Using 1/c_max^2 weight in selection + # Total weight 1.013426 1.000000 +* Correlation ratio 0.8451290990199780 + +Summary at N_det = 890042 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.26114319 -154.25659949 +# Excit. (au) 0.00000000 0.00454371 +# Excit. (eV) 0.00000000 0.12364063 +# PT2 -0.11631192 0.00020537 -0.11577902 0.00023840 +# rPT2 -0.11392436 0.00020116 -0.11341164 0.00023353 +# +# E+PT2 -154.37745512 0.00020537 -154.37237851 0.00023840 +# E+rPT2 -154.37506755 0.00020116 -154.37001112 0.00023353 +# Excit. (au) 0.00000000 0.00029044 0.00507661 0.00031466 +# Excit. (eV) 0.00000000 0.00790332 0.13814157 0.00856243 +# ============ ============================= ============================= + + N_det = 890042 + N_states = 2 + N_cfg = 57054 + + * State 1 + < S^2 > = -2.820528541879012E-012 + E = -154.261143194548 + Variance = 0.696747114594004 +/- 1.302809068226223E-003 + PT norm = 0.144766970039432 +/- 1.228975613308281E-004 + PT2 = -0.116311922193067 +/- 2.053730591572340E-004 + rPT2 = -0.113924355295084 +/- 2.011573097436241E-004 + E+PT2 = -154.377455116741 +/- 2.053730591572340E-004 + E+rPT2 = -154.375067549843 +/- 2.011573097436241E-004 + + * State 2 + < S^2 > = 2.00000004700189 + E = -154.256599486809 + Variance = 0.693563644920680 +/- 1.633312431923712E-003 + PT norm = 0.144479329379372 +/- 1.367952636732058E-004 + PT2 = -0.115779022693390 +/- 2.384010073222613E-004 + rPT2 = -0.113411636814827 +/- 2.335263144371387E-004 + E+PT2 = -154.372378509502 +/- 2.384010073222613E-004 + E+rPT2 = -154.370011123624 +/- 2.335263144371387E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.543707739230740E-003 0.123640633514389 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.076607238903658E-003 0.138141573169943 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.056426219501045E-003 0.137592419446352 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.132044826739 + Vee = 149.263178267073 + Vecp = 0.000000000000000E+000 + T = 154.157903758074 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -557.051694553595 + Vee = 149.224987228184 + Vecp = 0.000000000000000E+000 + T = 154.120288231558 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1345 -154.37408048 + -0.1636 -154.37591780 + -0.2068 -154.37678374 + -0.2642 -154.37865615 + -0.3348 -154.38019282 + -0.3577 -154.40476519 + -0.5057 -154.38270545 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1335 -154.36946767 0.00461282 0.12552120 + -0.1615 -154.37158818 0.00432962 0.11781492 + -0.2039 -154.37167755 0.00510619 0.13894656 + -0.2606 -154.37354561 0.00511053 0.13906474 + -0.3273 -154.37706351 0.00312930 0.08515274 + -0.4564 -154.35576366 0.04900153 1.33339995 + -0.4663 -154.37187546 0.01082998 0.29469901 + =========== =================== =================== =================== + +* Number of unique alpha determinants 279457 +* Number of unique beta determinants 279457 +* Saved determinants 2141352 + +.. >>>>> [ RES MEM : 61.215336 GB ] [ VIRT MEM : 68.112778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73258.559137 s ] [ CPU TIME: 2844175.280684 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 2141352 +* Number of threads for diagonalization 72 +* Memory(Gb) 13.27514774352312 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -154.2586027642 0.002889 0.438E-02 -154.2545620390 1.998231 0.420E-02 + 1 -154.2770636940 0.000087 0.188E-03 -154.2722100578 1.999996 0.185E-03 + 2 -154.2777296497 0.000008 0.181E-04 -154.2728618570 1.999999 0.173E-04 + 3 -154.2777915967 0.000001 0.265E-05 -154.2729213930 2.000000 0.253E-05 + 4 -154.2778003760 0.000000 0.410E-06 -154.2729296442 2.000000 0.395E-06 + 5 -154.2778018375 0.000000 0.713E-07 -154.2729310171 2.000000 0.693E-07 + 6 -154.2778021014 0.000000 0.151E-07 -154.2729312743 2.000000 0.146E-07 + 7 -154.2778021561 0.000000 0.340E-08 -154.2729313292 2.000000 0.323E-08 + 8 -154.2778021681 0.000000 0.666E-09 -154.2729313409 2.000000 0.628E-09 + 9 -154.2778021703 0.000000 0.121E-09 -154.2729313432 2.000000 0.119E-09 + 10 -154.2778021708 0.000000 0.224E-10 -154.2729313436 2.000000 0.225E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 70.033943 GB ] [ VIRT MEM : 78.146946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156242.675419 s ] [ CPU TIME: 2932808.950061 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 61.099678 GB ] [ VIRT MEM : 67.680134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156243.645512 s ] [ CPU TIME: 2932810.404196 s ] <<<<< .. + +* Energy of state 1 -154.2778021707512 +* S^2 of state 1 0.1059955027550960E-10 +* Energy of state 2 -154.2729313435684 +* S^2 of state 2 1.999999946282535 +* Saved determinants 2141352 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 61.101158 GB ] [ VIRT MEM : 67.680134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156295.371956 s ] [ CPU TIME: 2933455.354244 s ] <<<<< .. + +* Number of generators 2053822 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.014124 1.000000 + +.. >>>>> [ RES MEM : 61.248745 GB ] [ VIRT MEM : 67.824677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156296.410913 s ] [ CPU TIME: 2933515.087582 s ] <<<<< .. + +* Number of selectors 2053822 +* pt2_n_tasks_max 206 +* PT2 Energy denominator -154.2778021707512 +* PT2 Energy denominator -154.2729313435684 + +.. >>>>> [ RES MEM : 62.588322 GB ] [ VIRT MEM : 69.173813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156298.800098 s ] [ CPU TIME: 2933625.943394 s ] <<<<< .. + +* Number of generators 1979076 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 62.617779 GB ] [ VIRT MEM : 69.204094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156298.879118 s ] [ CPU TIME: 2933629.200560 s ] <<<<< .. + +* Number of selectors 1979076 +* pt2_n_tasks_max 198 +* Number of tasks 2235199 +* Number of fragmented tasks 12455 +* Number of threads for PT2 72 +* Memory (Gb) 51.78368016526103 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.378250 0.253E-02 0.623631 0.131E-01 0.017382 0.486E-03 4647.5530 + 4 -154.377991 0.166E-02 0.622187 0.867E-02 0.017317 0.320E-03 4836.4863 + 5 -154.377506 0.135E-02 0.617716 0.812E-02 0.017283 0.242E-03 5062.4091 + 6 -154.377916 0.117E-02 0.619926 0.694E-02 0.017361 0.212E-03 5255.0133 + 7 -154.378170 0.102E-02 0.620625 0.586E-02 0.017429 0.191E-03 5379.4767 + 8 -154.377878 0.951E-03 0.618552 0.571E-02 0.017393 0.171E-03 5547.8034 + 9 -154.378195 0.885E-03 0.620246 0.521E-02 0.017453 0.160E-03 5777.0402 + 11 -154.377833 0.729E-03 0.618310 0.432E-02 0.017380 0.134E-03 5790.0013 + 12 -154.377439 0.785E-03 0.616065 0.457E-02 0.017308 0.146E-03 5851.0696 + 13 -154.377590 0.741E-03 0.616788 0.431E-02 0.017340 0.138E-03 5911.5273 + 14 -154.377625 0.686E-03 0.616849 0.398E-02 0.017349 0.128E-03 6112.0656 + 15 -154.377649 0.638E-03 0.616868 0.370E-02 0.017359 0.119E-03 6135.0649 + 16 -154.377740 0.599E-03 0.617634 0.351E-02 0.017374 0.112E-03 6262.8847 + 18 -154.377508 0.570E-03 0.615919 0.346E-02 0.017343 0.103E-03 6391.6052 + 19 -154.377589 0.545E-03 0.616674 0.336E-02 0.017354 0.983E-04 6415.6271 + 20 -154.377649 0.520E-03 0.617722 0.336E-02 0.017347 0.935E-04 6546.7919 + 21 -154.377483 0.523E-03 0.616742 0.334E-02 0.017320 0.928E-04 6570.6212 + 22 -154.377554 0.504E-03 0.617165 0.321E-02 0.017333 0.893E-04 6637.5862 + 23 -154.377472 0.488E-03 0.616317 0.319E-02 0.017327 0.855E-04 6703.7742 + 24 -154.377572 0.462E-03 0.616930 0.301E-02 0.017343 0.818E-04 6733.9485 + 25 -154.377778 0.490E-03 0.618042 0.309E-02 0.017383 0.879E-04 6770.9927 + 27 -154.377764 0.476E-03 0.618179 0.294E-02 0.017374 0.867E-04 6881.8102 + 28 -154.377718 0.461E-03 0.617900 0.285E-02 0.017365 0.840E-04 6991.1704 + 29 -154.377782 0.449E-03 0.618311 0.278E-02 0.017377 0.819E-04 7135.8533 + 30 -154.377831 0.437E-03 0.618575 0.270E-02 0.017387 0.796E-04 7210.4059 + 31 -154.377943 0.437E-03 0.619265 0.270E-02 0.017405 0.793E-04 7254.2677 + 32 -154.377950 0.423E-03 0.619297 0.261E-02 0.017407 0.767E-04 7358.2196 + 33 -154.377987 0.413E-03 0.619333 0.255E-02 0.017417 0.747E-04 7395.9820 + 34 -154.377957 0.402E-03 0.619238 0.247E-02 0.017410 0.728E-04 7578.9043 + 36 -154.377874 0.388E-03 0.619307 0.236E-02 0.017381 0.724E-04 7632.4958 + 37 -154.377796 0.385E-03 0.618901 0.233E-02 0.017366 0.719E-04 7645.8007 + 38 -154.377822 0.376E-03 0.619088 0.227E-02 0.017369 0.701E-04 7744.1371 + 41 -154.378010 0.359E-03 0.619851 0.213E-02 0.017409 0.684E-04 7922.5007 + 43 -154.377935 0.349E-03 0.619475 0.207E-02 0.017393 0.662E-04 7958.3523 + 44 -154.377877 0.346E-03 0.619219 0.203E-02 0.017380 0.659E-04 8045.0319 + 45 -154.377885 0.338E-03 0.619190 0.199E-02 0.017384 0.645E-04 8474.0857 + 59 -154.377965 0.289E-03 0.619263 0.170E-02 0.017409 0.553E-04 8605.2265 + 64 -154.377978 0.274E-03 0.619691 0.160E-02 0.017404 0.530E-04 8696.0211 + 69 -154.377887 0.259E-03 0.619245 0.151E-02 0.017385 0.499E-04 8784.5502 + 71 -154.377945 0.255E-03 0.619637 0.149E-02 0.017393 0.488E-04 8799.3044 + 73 -154.377939 0.249E-03 0.619536 0.145E-02 0.017394 0.478E-04 8814.8392 + 74 -154.377897 0.243E-03 0.619316 0.142E-02 0.017387 0.471E-04 8870.6227 + 75 -154.377885 0.240E-03 0.619301 0.140E-02 0.017384 0.465E-04 8902.2389 + 76 -154.377910 0.238E-03 0.619347 0.138E-02 0.017391 0.465E-04 8920.2614 + 78 -154.377957 0.235E-03 0.619664 0.137E-02 0.017398 0.456E-04 8988.5761 + 79 -154.377958 0.232E-03 0.619658 0.135E-02 0.017399 0.451E-04 9028.9759 + 80 -154.377972 0.230E-03 0.619757 0.134E-02 0.017400 0.445E-04 9227.5182 + 83 -154.377968 0.221E-03 0.619758 0.130E-02 0.017399 0.426E-04 9278.8191 + 87 -154.377992 0.214E-03 0.620069 0.128E-02 0.017399 0.410E-04 10076.2768 + 110 -154.378160 0.200E-03 0.621203 0.121E-02 0.017425 0.371E-04 10118.3011 + 111 -154.378178 0.199E-03 0.621268 0.120E-02 0.017429 0.370E-04 10125.7945 + 124 -154.378229 0.185E-03 0.621585 0.114E-02 0.017437 0.339E-04 10273.6031 + 151 -154.378195 0.165E-03 0.621396 0.994E-03 0.017430 0.304E-04 10750.6265 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 62.623657 GB ] [ VIRT MEM : 69.840996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 167064.094679 s ] [ CPU TIME: 3702900.177317 s ] <<<<< .. + +* Number of generators 1962275 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 62.629627 GB ] [ VIRT MEM : 69.846855 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 167064.206828 s ] [ CPU TIME: 3702903.229383 s ] <<<<< .. + +* Number of selectors 1962275 +* pt2_n_tasks_max 197 +* Number of tasks 2192615 +* Number of fragmented tasks 11412 +* Number of threads for PT2 72 +* Memory (Gb) 51.78230295795947 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.372523 0.785E-03 0.615291 0.692E-02 0.017306 0.158E-03 1018.4147 + 4 -154.373348 0.107E-02 0.620661 0.757E-02 0.017446 0.190E-03 1214.0833 + 5 -154.373316 0.808E-03 0.621207 0.575E-02 0.017432 0.145E-03 1348.9908 + 6 -154.373402 0.666E-03 0.621499 0.461E-02 0.017447 0.123E-03 1786.6584 + 8 -154.372896 0.616E-03 0.618311 0.430E-02 0.017366 0.106E-03 1858.6793 + 9 -154.373601 0.886E-03 0.622639 0.565E-02 0.017485 0.154E-03 1978.6636 + 10 -154.374060 0.926E-03 0.624848 0.557E-02 0.017579 0.168E-03 2021.1573 + 11 -154.373881 0.855E-03 0.623906 0.513E-02 0.017545 0.154E-03 2742.8735 + 16 -154.373485 0.596E-03 0.621795 0.363E-02 0.017471 0.105E-03 2828.1806 + 20 -154.373499 0.524E-03 0.622435 0.331E-02 0.017460 0.900E-04 2906.8169 + 24 -154.373347 0.467E-03 0.621770 0.296E-02 0.017422 0.809E-04 2923.4448 + 25 -154.373257 0.456E-03 0.621202 0.290E-02 0.017407 0.784E-04 3006.2927 + 27 -154.373277 0.480E-03 0.621382 0.308E-02 0.017412 0.821E-04 3131.2420 + 28 -154.373241 0.472E-03 0.621212 0.299E-02 0.017404 0.815E-04 4013.9627 + 34 -154.373019 0.431E-03 0.619382 0.277E-02 0.017378 0.746E-04 4132.8413 + 45 -154.373029 0.350E-03 0.619053 0.226E-02 0.017391 0.612E-04 4141.5036 + 46 -154.372946 0.352E-03 0.618459 0.229E-02 0.017378 0.613E-04 4177.2632 + 48 -154.372980 0.326E-03 0.618260 0.215E-02 0.017394 0.566E-04 4231.3858 + 49 -154.373042 0.325E-03 0.618677 0.215E-02 0.017404 0.563E-04 4238.3432 + 50 -154.373071 0.320E-03 0.618630 0.210E-02 0.017415 0.562E-04 4342.5511 + 51 -154.373140 0.316E-03 0.619118 0.211E-02 0.017425 0.539E-04 4944.4109 + 69 -154.373052 0.260E-03 0.618520 0.177E-02 0.017412 0.440E-04 5593.7698 + 85 -154.373086 0.246E-03 0.618517 0.165E-02 0.017421 0.413E-04 5633.7266 + 93 -154.373193 0.235E-03 0.619081 0.158E-02 0.017441 0.394E-04 6019.5197 + 112 -154.373100 0.211E-03 0.618472 0.143E-02 0.017428 0.350E-04 6052.8723 + 116 -154.373097 0.205E-03 0.618490 0.140E-02 0.017426 0.338E-04 6259.9325 + 138 -154.372989 0.184E-03 0.617990 0.125E-02 0.017404 0.303E-04 6469.4197 + 139 -154.372985 0.182E-03 0.617905 0.124E-02 0.017404 0.301E-04 6476.7344 + 150 -154.373030 0.181E-03 0.618191 0.123E-02 0.017412 0.297E-04 6743.3235 + 170 -154.373075 0.173E-03 0.618611 0.117E-02 0.017417 0.283E-04 6950.3166 + 175 -154.373040 0.174E-03 0.618448 0.116E-02 0.017410 0.286E-04 7085.7082 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.743024090187888E-002 -2.321956858369665E-005 + -2.321956858369665E-005 1.741595427346418E-002 + ------- + +.. >>>>> [ RES MEM : 60.957371 GB ] [ VIRT MEM : 67.701828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174167.613657 s ] [ CPU TIME: 4209824.824069 s ] <<<<< .. + +* Number of generators 2053822 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.014124 1.000000 + +.. >>>>> [ RES MEM : 60.972725 GB ] [ VIRT MEM : 67.717457 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174167.733674 s ] [ CPU TIME: 4209824.901704 s ] <<<<< .. + +* Number of selectors 2053822 +* pt2_n_tasks_max 206 + Using 1/c_max^2 weight in selection + # Total weight 1.014124 1.000000 +* Correlation ratio 0.8661184047785172 + +Summary at N_det = 2141352 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.27780217 -154.27293134 +# Excit. (au) 0.00000000 0.00487083 +# Excit. (eV) 0.00000000 0.13254201 +# PT2 -0.10039277 0.00016475 -0.10013401 0.00016220 +# rPT2 -0.09867288 0.00016193 -0.09841994 0.00015942 +# +# E+PT2 -154.37819494 0.00016475 -154.37306536 0.00016220 +# E+rPT2 -154.37647505 0.00016193 -154.37135128 0.00015942 +# Excit. (au) 0.00000000 0.00023299 0.00512959 0.00023120 +# Excit. (eV) 0.00000000 0.00634009 0.13958323 0.00629117 +# ============ ============================= ============================= + + N_det = 2141352 + N_states = 2 + N_cfg = 117843 + + * State 1 + < S^2 > = 1.059955027550960E-011 + E = -154.277802170751 + Variance = 0.621396404203974 +/- 9.935646104720496E-004 + PT norm = 0.132023637663408 +/- 1.149994930524228E-004 + PT2 = -0.100392773803814 +/- 1.647516424925410E-004 + rPT2 = -9.867288170520939E-002 +/- 1.619291779124832E-004 + E+PT2 = -154.378194944555 +/- 1.647516424925410E-004 + E+rPT2 = -154.376475052456 +/- 1.619291779124832E-004 + + * State 2 + < S^2 > = 1.99999994628254 + E = -154.272931343568 + Variance = 0.618524606485944 +/- 1.081525510862639E-003 + PT norm = 0.131969520244124 +/- 1.020114732736971E-004 + PT2 = -0.100134013723056 +/- 1.621992180311487E-004 + rPT2 = -9.841993660750264E-002 +/- 1.594227192426671E-004 + E+PT2 = -154.373065357291 +/- 1.621992180311487E-004 + E+rPT2 = -154.371351280176 +/- 1.594227192426671E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 4.870827182742232E-003 0.132542010440864 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.129587263490484E-003 0.139583233633041 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.123772280437866E-003 0.139424999822734 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.200326203130 + Vee = 149.276469079028 + Vecp = 0.000000000000000E+000 + T = 154.196235346306 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -557.111075584305 + Vee = 149.233125154141 + Vecp = 0.000000000000000E+000 + T = 154.155199479551 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1139 -154.38558121 + -0.1345 -154.37928433 + -0.1636 -154.37808409 + -0.2068 -154.37783299 + -0.2642 -154.37893551 + -0.3348 -154.38009609 + -0.3577 -154.40017280 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.1134 -154.38014936 0.00543185 0.14780835 + -0.1335 -154.37432326 0.00496106 0.13499749 + -0.1615 -154.37347842 0.00460567 0.12532664 + -0.2039 -154.37276184 0.00507114 0.13799287 + -0.2606 -154.37384712 0.00508839 0.13846210 + -0.3273 -154.37659857 0.00349752 0.09517244 + -0.4564 -154.35900841 0.04116439 1.12014058 + =========== =================== =================== =================== + +* Number of unique alpha determinants 542019 +* Number of unique beta determinants 542019 +* Saved determinants 5118978 + +.. >>>>> [ RES MEM : 62.513145 GB ] [ VIRT MEM : 69.046379 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174592.436206 s ] [ CPU TIME: 4212343.557094 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 5118978 +* Number of threads for diagonalization 72 +* Memory(Gb) 31.15649630129337 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -154.2734834614 0.008708 0.433E-02 -154.2675973008 1.994304 0.459E-02 + 1 -154.2909738917 0.000146 0.207E-03 -154.2858982064 2.000037 0.218E-03 + 2 -154.2916520998 0.000017 0.238E-04 -154.2866317929 2.000007 0.228E-04 + 3 -154.2917233130 0.000003 0.381E-05 -154.2867051668 2.000001 0.360E-05 + 4 -154.2917348297 0.000000 0.633E-06 -154.2867164252 2.000000 0.543E-06 + 5 -154.2917369420 0.000000 0.127E-06 -154.2867183139 2.000000 0.102E-06 + 6 -154.2917373854 0.000000 0.279E-07 -154.2867186792 2.000000 0.221E-07 + 7 -154.2917374880 0.000000 0.647E-08 -154.2867187599 2.000000 0.499E-08 + 8 -154.2917375120 0.000000 0.136E-08 -154.2867187782 2.000000 0.102E-08 + 9 -154.2917375168 0.000000 0.243E-09 -154.2867187820 2.000000 0.200E-09 + 10 -154.2917375177 0.000000 0.417E-10 -154.2867187827 2.000000 0.378E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 85.458511 GB ] [ VIRT MEM : 95.670082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177782.184064 s ] [ CPU TIME: 4227499.088932 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 64.100571 GB ] [ VIRT MEM : 70.649071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177784.421625 s ] [ CPU TIME: 4227501.320980 s ] <<<<< .. + +* Energy of state 1 -154.2917375176888 +* S^2 of state 1 0.5710074906668732E-10 +* Energy of state 2 -154.2867187826805 +* S^2 of state 2 1.999999974825091 +* Saved determinants 5118978 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 62.234959 GB ] [ VIRT MEM : 68.742630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177906.868997 s ] [ CPU TIME: 4228964.848014 s ] <<<<< .. + +* Number of generators 4767656 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.014672 1.000000 + +.. >>>>> [ RES MEM : 62.678799 GB ] [ VIRT MEM : 69.231907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177909.353350 s ] [ CPU TIME: 4229071.674082 s ] <<<<< .. + +* Number of selectors 4767656 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.2917375176888 +* PT2 Energy denominator -154.2867187826805 + +.. >>>>> [ RES MEM : 65.996403 GB ] [ VIRT MEM : 72.585949 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177914.488904 s ] [ CPU TIME: 4229238.981567 s ] <<<<< .. + +* Number of generators 4558419 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 66.064381 GB ] [ VIRT MEM : 72.654316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177914.668249 s ] [ CPU TIME: 4229239.160352 s ] <<<<< .. + +* Number of selectors 4558419 +* pt2_n_tasks_max 384 +* Number of tasks 4991699 +* Number of fragmented tasks 13405 +* Number of threads for PT2 60 +* Memory (Gb) 103.5051554893330 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.379130 0.403E-03 0.559581 0.434E-02 0.014611 0.667E-04 1351.0825 + 4 -154.377988 0.128E-02 0.552740 0.808E-02 0.014414 0.220E-03 2326.3860 + 8 -154.378402 0.710E-03 0.553656 0.431E-02 0.014527 0.128E-03 2440.6979 + 9 -154.378164 0.667E-03 0.552217 0.405E-02 0.014490 0.119E-03 2762.9355 + 10 -154.378145 0.601E-03 0.551871 0.365E-02 0.014492 0.108E-03 2783.6400 + 11 -154.378239 0.573E-03 0.552206 0.344E-02 0.014509 0.103E-03 2844.6699 + 12 -154.378449 0.572E-03 0.554106 0.367E-02 0.014528 0.971E-04 3049.0759 + 13 -154.378588 0.507E-03 0.555536 0.332E-02 0.014540 0.870E-04 3339.2556 + 14 -154.378674 0.477E-03 0.555753 0.308E-02 0.014561 0.833E-04 3372.8458 + 15 -154.378486 0.483E-03 0.554048 0.335E-02 0.014544 0.795E-04 3449.3845 + 17 -154.378354 0.431E-03 0.552972 0.303E-02 0.014528 0.702E-04 3622.0724 + 18 -154.378398 0.409E-03 0.553340 0.288E-02 0.014536 0.666E-04 3691.0728 + 19 -154.378398 0.397E-03 0.553620 0.278E-02 0.014528 0.656E-04 3807.1174 + 20 -154.378261 0.402E-03 0.552990 0.271E-02 0.014501 0.683E-04 4070.8403 + 21 -154.378251 0.382E-03 0.553046 0.258E-02 0.014498 0.650E-04 4124.0624 + 22 -154.378367 0.375E-03 0.553926 0.256E-02 0.014513 0.633E-04 4285.0146 + 23 -154.378306 0.364E-03 0.553385 0.250E-02 0.014506 0.609E-04 4391.7513 + 25 -154.378365 0.408E-03 0.553558 0.271E-02 0.014520 0.686E-04 5031.0913 + 29 -154.378600 0.396E-03 0.555411 0.270E-02 0.014549 0.645E-04 5055.5102 + 30 -154.378725 0.407E-03 0.556031 0.269E-02 0.014574 0.674E-04 5161.1864 + 31 -154.378791 0.399E-03 0.556281 0.261E-02 0.014588 0.668E-04 5175.2580 + 32 -154.378686 0.400E-03 0.555412 0.268E-02 0.014576 0.658E-04 5352.7213 + 33 -154.378762 0.393E-03 0.555821 0.262E-02 0.014590 0.644E-04 5436.5194 + 34 -154.378804 0.383E-03 0.556062 0.256E-02 0.014597 0.630E-04 5642.8566 + 35 -154.378934 0.394E-03 0.556778 0.255E-02 0.014621 0.668E-04 5703.7971 + 36 -154.379013 0.391E-03 0.557397 0.256E-02 0.014632 0.657E-04 5816.4587 + 37 -154.378990 0.381E-03 0.557309 0.249E-02 0.014627 0.641E-04 5818.0783 + 38 -154.378887 0.385E-03 0.556582 0.253E-02 0.014611 0.644E-04 6123.5039 + 41 -154.378935 0.352E-03 0.556987 0.234E-02 0.014616 0.588E-04 6335.7356 + 43 -154.378977 0.339E-03 0.557165 0.224E-02 0.014625 0.568E-04 6445.4713 + 45 -154.379012 0.331E-03 0.557222 0.221E-02 0.014634 0.550E-04 6490.2033 + 46 -154.379067 0.328E-03 0.557644 0.220E-02 0.014642 0.544E-04 6627.0171 + 47 -154.378985 0.326E-03 0.557048 0.220E-02 0.014630 0.537E-04 6693.6410 + 48 -154.378988 0.319E-03 0.557058 0.215E-02 0.014631 0.526E-04 6739.8275 + 49 -154.379024 0.315E-03 0.557259 0.212E-02 0.014637 0.518E-04 6810.7540 + 50 -154.379053 0.307E-03 0.557499 0.208E-02 0.014641 0.507E-04 6910.5875 + 51 -154.379031 0.302E-03 0.557228 0.205E-02 0.014640 0.497E-04 7106.6663 + 54 -154.379284 0.351E-03 0.558716 0.227E-02 0.014683 0.591E-04 7701.0091 + 67 -154.379343 0.329E-03 0.559000 0.204E-02 0.014694 0.577E-04 7717.3231 + 68 -154.379346 0.324E-03 0.559119 0.201E-02 0.014693 0.569E-04 7808.4323 + 70 -154.379400 0.325E-03 0.559450 0.204E-02 0.014702 0.566E-04 7824.1646 + 71 -154.379422 0.321E-03 0.559580 0.201E-02 0.014706 0.559E-04 7941.1317 + 72 -154.379415 0.317E-03 0.559554 0.198E-02 0.014704 0.559E-04 7958.8388 + 73 -154.379420 0.313E-03 0.559659 0.195E-02 0.014703 0.551E-04 7993.1669 + 74 -154.379420 0.309E-03 0.559633 0.193E-02 0.014704 0.544E-04 8098.7068 + 75 -154.379373 0.308E-03 0.559255 0.194E-02 0.014697 0.540E-04 8151.6966 + 77 -154.379396 0.301E-03 0.559345 0.189E-02 0.014702 0.527E-04 8209.9476 + 78 -154.379373 0.298E-03 0.559216 0.187E-02 0.014698 0.522E-04 8346.2357 + 79 -154.379398 0.295E-03 0.559450 0.186E-02 0.014701 0.516E-04 8363.4415 + 81 -154.379243 0.307E-03 0.558525 0.193E-02 0.014675 0.534E-04 8385.3026 + 82 -154.379248 0.303E-03 0.558543 0.191E-02 0.014676 0.527E-04 8486.7016 + 84 -154.379283 0.299E-03 0.558724 0.187E-02 0.014682 0.520E-04 8626.8356 + 86 -154.379253 0.292E-03 0.558518 0.184E-02 0.014677 0.509E-04 8653.0996 + 87 -154.379224 0.291E-03 0.558300 0.183E-02 0.014672 0.505E-04 8777.5101 + 89 -154.379181 0.286E-03 0.558050 0.179E-02 0.014665 0.500E-04 8852.6475 + 92 -154.379199 0.281E-03 0.558284 0.175E-02 0.014665 0.493E-04 8920.2194 + 93 -154.379178 0.279E-03 0.558139 0.174E-02 0.014661 0.489E-04 8971.3728 + 96 -154.379231 0.276E-03 0.558534 0.172E-02 0.014668 0.480E-04 8980.6589 + 97 -154.379250 0.273E-03 0.558607 0.171E-02 0.014673 0.477E-04 9027.5870 + 98 -154.379256 0.271E-03 0.558589 0.169E-02 0.014676 0.473E-04 9155.1035 + 101 -154.379234 0.270E-03 0.558415 0.170E-02 0.014673 0.467E-04 9199.9785 + 103 -154.379201 0.267E-03 0.558116 0.169E-02 0.014670 0.461E-04 9202.7077 + 104 -154.379206 0.264E-03 0.558187 0.167E-02 0.014670 0.457E-04 9356.6688 + 105 -154.379231 0.263E-03 0.558374 0.167E-02 0.014673 0.454E-04 9358.3235 + 108 -154.379191 0.257E-03 0.558103 0.163E-02 0.014667 0.443E-04 9381.1240 + 109 -154.379184 0.255E-03 0.558055 0.161E-02 0.014666 0.439E-04 9555.7960 + 113 -154.379197 0.248E-03 0.557971 0.157E-02 0.014672 0.426E-04 9634.2246 + 115 -154.379222 0.244E-03 0.558100 0.155E-02 0.014677 0.421E-04 9677.5003 + 116 -154.379215 0.244E-03 0.558088 0.155E-02 0.014675 0.417E-04 10413.3267 + 126 -154.379262 0.228E-03 0.558443 0.146E-02 0.014682 0.391E-04 10682.8473 + 145 -154.379081 0.220E-03 0.557262 0.140E-02 0.014654 0.375E-04 11059.3984 + 156 -154.379026 0.212E-03 0.556887 0.136E-02 0.014644 0.361E-04 11548.0723 + 161 -154.379052 0.208E-03 0.557120 0.133E-02 0.014647 0.357E-04 12069.5891 + 175 -154.379089 0.195E-03 0.557402 0.124E-02 0.014652 0.336E-04 12164.1252 + 189 -154.379011 0.191E-03 0.556908 0.122E-02 0.014639 0.328E-04 12504.5608 + 197 -154.379022 0.184E-03 0.557002 0.117E-02 0.014641 0.315E-04 13247.2863 + 230 -154.379083 0.169E-03 0.557371 0.107E-02 0.014651 0.291E-04 13759.5271 + 231 -154.379089 0.167E-03 0.557412 0.106E-02 0.014651 0.285E-04 13772.5840 + 254 -154.379108 0.155E-03 0.557589 0.992E-03 0.014653 0.267E-04 14227.1283 + 257 -154.379098 0.153E-03 0.557554 0.974E-03 0.014651 0.262E-04 14247.4441 + 267 -154.379063 0.149E-03 0.557348 0.951E-03 0.014645 0.255E-04 14423.5119 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 68.982769 GB ] [ VIRT MEM : 77.190784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192373.932892 s ] [ CPU TIME: 5094040.736225 s ] <<<<< .. + +* Number of generators 4504489 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 69.016254 GB ] [ VIRT MEM : 77.224480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192374.144657 s ] [ CPU TIME: 5094040.913005 s ] <<<<< .. + +* Number of selectors 4504489 +* pt2_n_tasks_max 384 +* Number of tasks 4888521 +* Number of fragmented tasks 12129 +* Number of threads for PT2 58 +* Memory (Gb) 100.1418592670187 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.373617 0.155E-02 0.552163 0.742E-02 0.014648 0.336E-03 1274.6187 + 4 -154.372720 0.145E-02 0.548357 0.656E-02 0.014462 0.311E-03 1488.0680 + 5 -154.373135 0.118E-02 0.550311 0.536E-02 0.014534 0.246E-03 1694.3400 + 6 -154.374056 0.138E-02 0.555370 0.693E-02 0.014703 0.272E-03 1902.2242 + 7 -154.373847 0.121E-02 0.553587 0.627E-02 0.014673 0.236E-03 2089.7667 + 8 -154.373370 0.115E-02 0.550640 0.620E-02 0.014591 0.220E-03 2335.7319 + 9 -154.373621 0.104E-02 0.552281 0.569E-02 0.014629 0.197E-03 2850.8514 + 13 -154.373747 0.955E-03 0.553488 0.564E-02 0.014639 0.168E-03 2918.0965 + 14 -154.373648 0.884E-03 0.552718 0.526E-02 0.014627 0.155E-03 3035.3536 + 15 -154.373583 0.825E-03 0.552231 0.492E-02 0.014615 0.144E-03 3240.3561 + 17 -154.373730 0.749E-03 0.552809 0.445E-02 0.014647 0.132E-03 3314.3366 + 18 -154.373729 0.706E-03 0.553239 0.421E-02 0.014638 0.124E-03 3400.1350 + 19 -154.373667 0.664E-03 0.552760 0.398E-02 0.014629 0.117E-03 4261.7932 + 23 -154.373716 0.636E-03 0.552608 0.369E-02 0.014650 0.114E-03 4504.1691 + 30 -154.373706 0.515E-03 0.552206 0.304E-02 0.014659 0.929E-04 4687.7760 + 31 -154.373682 0.498E-03 0.552036 0.295E-02 0.014654 0.899E-04 4973.7255 + 32 -154.373724 0.484E-03 0.552282 0.286E-02 0.014661 0.873E-04 5507.5175 + 42 -154.373622 0.401E-03 0.551833 0.239E-02 0.014639 0.725E-04 6201.0920 + 45 -154.373598 0.373E-03 0.552147 0.224E-02 0.014625 0.675E-04 6215.9450 + 51 -154.373610 0.334E-03 0.552891 0.201E-02 0.014609 0.610E-04 6670.4026 + 52 -154.373579 0.329E-03 0.552664 0.198E-02 0.014605 0.599E-04 6752.1300 + 63 -154.373740 0.309E-03 0.553763 0.184E-02 0.014632 0.564E-04 7320.5300 + 71 -154.373681 0.298E-03 0.553506 0.180E-02 0.014619 0.535E-04 7828.8421 + 91 -154.373835 0.240E-03 0.554810 0.147E-02 0.014640 0.436E-04 7849.2737 + 93 -154.373853 0.235E-03 0.554887 0.144E-02 0.014643 0.428E-04 7906.1300 + 95 -154.373867 0.231E-03 0.554946 0.144E-02 0.014646 0.419E-04 7949.5230 + 96 -154.373893 0.230E-03 0.555159 0.144E-02 0.014650 0.416E-04 7974.6047 + 97 -154.373810 0.236E-03 0.554605 0.147E-02 0.014637 0.426E-04 8046.9523 + 99 -154.373822 0.232E-03 0.554672 0.144E-02 0.014639 0.418E-04 8067.2960 + 101 -154.373861 0.230E-03 0.554878 0.142E-02 0.014647 0.416E-04 8140.2916 + 103 -154.373890 0.234E-03 0.555038 0.144E-02 0.014652 0.421E-04 8200.7856 + 104 -154.373887 0.232E-03 0.555009 0.143E-02 0.014652 0.417E-04 8216.1696 + 105 -154.373896 0.230E-03 0.555076 0.140E-02 0.014653 0.415E-04 8238.7638 + 107 -154.373843 0.228E-03 0.554755 0.139E-02 0.014644 0.412E-04 8304.6927 + 108 -154.373845 0.226E-03 0.554741 0.138E-02 0.014645 0.408E-04 8320.7468 + 109 -154.373854 0.224E-03 0.554733 0.137E-02 0.014648 0.406E-04 8612.3640 + 110 -154.373883 0.224E-03 0.554964 0.138E-02 0.014652 0.404E-04 8871.3471 + 126 -154.373924 0.205E-03 0.555417 0.126E-02 0.014654 0.369E-04 8884.7823 + 128 -154.373925 0.202E-03 0.555388 0.124E-02 0.014655 0.364E-04 8971.5196 + 129 -154.373922 0.201E-03 0.555422 0.123E-02 0.014653 0.360E-04 8972.8079 + 131 -154.373903 0.199E-03 0.555333 0.122E-02 0.014649 0.357E-04 8974.1267 + 132 -154.373895 0.198E-03 0.555263 0.121E-02 0.014648 0.354E-04 8975.8420 + 133 -154.373875 0.197E-03 0.555164 0.121E-02 0.014644 0.353E-04 9558.6569 + 134 -154.373897 0.197E-03 0.555305 0.121E-02 0.014648 0.353E-04 9739.2992 + 148 -154.373927 0.189E-03 0.555527 0.118E-02 0.014651 0.335E-04 9848.0075 + 150 -154.373882 0.188E-03 0.555235 0.118E-02 0.014644 0.330E-04 9914.4389 + 156 -154.373879 0.182E-03 0.555242 0.114E-02 0.014643 0.319E-04 10564.5532 + 186 -154.373801 0.175E-03 0.554882 0.109E-02 0.014626 0.309E-04 10577.8756 + 189 -154.373822 0.173E-03 0.555103 0.107E-02 0.014628 0.305E-04 11361.4348 + 190 -154.373812 0.172E-03 0.555051 0.107E-02 0.014626 0.304E-04 11373.5052 + 203 -154.373844 0.167E-03 0.555279 0.103E-02 0.014631 0.295E-04 11719.4970 + 224 -154.373872 0.157E-03 0.555536 0.972E-03 0.014633 0.276E-04 11932.6755 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.464423861956157E-002 6.339759761661687E-008 + 6.339759761661687E-008 1.463160389196751E-002 + ------- + +.. >>>>> [ RES MEM : 69.665241 GB ] [ VIRT MEM : 76.784191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204365.079415 s ] [ CPU TIME: 5787722.843790 s ] <<<<< .. + +* Number of generators 4767656 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.014672 1.000000 + +.. >>>>> [ RES MEM : 69.700806 GB ] [ VIRT MEM : 76.819839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204365.310030 s ] [ CPU TIME: 5787723.046233 s ] <<<<< .. + +* Number of selectors 4767656 +* pt2_n_tasks_max 384 + Using 1/c_max^2 weight in selection + # Total weight 1.014672 1.000000 +* Correlation ratio 0.8834379731330476 + +Summary at N_det = 5118978 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.29173752 -154.28671878 +# Excit. (au) 0.00000000 0.00501874 +# Excit. (eV) 0.00000000 0.13656679 +# PT2 -0.08732285 0.00014655 -0.08714742 0.00015408 +# rPT2 -0.08606253 0.00014443 -0.08589070 0.00015186 +# +# E+PT2 -154.37906036 0.00014655 -154.37386620 0.00015408 +# E+rPT2 -154.37780004 0.00014443 -154.37260948 0.00015186 +# Excit. (au) 0.00000000 0.00020725 0.00519416 0.00021264 +# Excit. (eV) 0.00000000 0.00563957 0.14134045 0.00578627 +# ============ ============================= ============================= + + N_det = 5118978 + N_states = 2 + N_cfg = 242117 + + * State 1 + < S^2 > = 5.710074906668732E-011 + E = -154.291737517689 + Variance = 0.557309758591266 +/- 9.414987225301662E-004 + PT norm = 0.121013381985471 +/- 1.034192082092856E-004 + PT2 = -8.732284601894857E-002 +/- 1.465479839848062E-004 + rPT2 = -8.606252585413839E-002 +/- 1.444328745060307E-004 + E+PT2 = -154.379060363708 +/- 1.465479839848062E-004 + E+rPT2 = -154.377800043543 +/- 1.444328745060307E-004 + + * State 2 + < S^2 > = 1.99999997482509 + E = -154.286718782680 + Variance = 0.555511684942817 +/- 9.548354299617417E-004 + PT norm = 0.120961166875851 +/- 1.120384216571896E-004 + PT2 = -8.714741732014855E-002 +/- 1.540783252486674E-004 + rPT2 = -8.589069863964885E-002 +/- 1.518564222301445E-004 + E+PT2 = -154.373866200001 +/- 1.540783252486674E-004 + E+rPT2 = -154.372609481320 +/- 1.518564222301445E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.018735008292197E-003 0.136566788948257 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.194163707078897E-003 0.141340448853211 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.190562222789435E-003 0.141242447435713 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.253194450780 + Vee = 149.282865743164 + Vecp = 0.000000000000000E+000 + T = 154.228771582883 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -557.157301940705 + Vee = 149.235910558546 + Vecp = 0.000000000000000E+000 + T = 154.184852992434 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0987 -154.38684278 + -0.1139 -154.38619117 + -0.1345 -154.38192081 + -0.1636 -154.38001058 + -0.2068 -154.37911406 + -0.2642 -154.37961234 + -0.3348 -154.38040914 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0984 -154.38123473 0.00560805 0.15260281 + -0.1134 -154.38067752 0.00551365 0.15003415 + -0.1335 -154.37676298 0.00515783 0.14035176 + -0.1615 -154.37519585 0.00481474 0.13101572 + -0.2039 -154.37401045 0.00510361 0.13887646 + -0.2606 -154.37449970 0.00511265 0.13912226 + -0.3273 -154.37662727 0.00378187 0.10290992 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1033814 +* Number of unique beta determinants 1033814 +* Saved determinants 12184186 + +.. >>>>> [ RES MEM : 75.898224 GB ] [ VIRT MEM : 82.479538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205292.523648 s ] [ CPU TIME: 5793839.602311 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 12184186 +* Number of threads for diagonalization 72 +* Memory(Gb) 72.98599928244948 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -154.2841648264 0.014573 0.481E-02 -154.2776694174 1.989692 0.534E-02 + 1 -154.3032061338 0.000598 0.245E-03 -154.2979474088 1.999700 0.284E-03 + 2 -154.3040531965 0.000046 0.268E-04 -154.2989257178 2.000001 0.296E-04 + 3 -154.3041450839 0.000007 0.438E-05 -154.2990283941 2.000001 0.488E-05 + 4 -154.3041597532 0.000001 0.739E-06 -154.2990444107 2.000000 0.816E-06 + 5 -154.3041624464 0.000000 0.156E-06 -154.2990472768 2.000000 0.173E-06 + 6 -154.3041630278 0.000000 0.359E-07 -154.2990479007 2.000000 0.405E-07 + 7 -154.3041631618 0.000000 0.905E-08 -154.2990480477 2.000000 0.999E-08 + 8 -154.3041631947 0.000000 0.203E-08 -154.2990480845 2.000000 0.229E-08 + 9 -154.3041632020 0.000000 0.407E-09 -154.2990480929 2.000000 0.502E-09 + 10 -154.3041632034 0.000000 0.834E-10 -154.2990480947 2.000000 0.110E-09 + 11 -154.3041632037 0.000000 0.181E-10 -154.2990480951 2.000000 0.244E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 131.019089 GB ] [ VIRT MEM : 144.134068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214383.309343 s ] [ CPU TIME: 5833263.249361 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 78.004101 GB ] [ VIRT MEM : 84.581806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214388.802333 s ] [ CPU TIME: 5833268.715937 s ] <<<<< .. + +* Energy of state 1 -154.3041632037208 +* S^2 of state 1 0.4013636945613023E-10 +* Energy of state 2 -154.2990480951144 +* S^2 of state 2 1.999999974059824 +* Saved determinants 12184186 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 73.650234 GB ] [ VIRT MEM : 80.222248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214685.953199 s ] [ CPU TIME: 5836866.512447 s ] <<<<< .. + +* Number of generators 10858830 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.015154 1.000000 + +.. >>>>> [ RES MEM : 74.399158 GB ] [ VIRT MEM : 81.019974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214692.509015 s ] [ CPU TIME: 5837070.738977 s ] <<<<< .. + +* Number of selectors 10858830 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.3041632037208 +* PT2 Energy denominator -154.2990480951144 + +.. >>>>> [ RES MEM : 81.939140 GB ] [ VIRT MEM : 88.675755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214705.546614 s ] [ CPU TIME: 5837431.336157 s ] <<<<< .. + +* Number of generators 10303556 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 82.092720 GB ] [ VIRT MEM : 88.830059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214705.991896 s ] [ CPU TIME: 5837431.780236 s ] <<<<< .. + +* Number of selectors 10303556 +* pt2_n_tasks_max 384 +* Number of tasks 10746392 +* Number of fragmented tasks 14017 +* Number of threads for PT2 20 +* Memory (Gb) 86.37857519134879 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.379520 0.136E-02 0.500385 0.713E-02 0.012138 0.226E-03 3536.9302 + 4 -154.379702 0.927E-03 0.502224 0.509E-02 0.012155 0.154E-03 4223.3291 + 5 -154.380133 0.866E-03 0.506040 0.579E-02 0.012191 0.127E-03 4746.1412 + 6 -154.381316 0.143E-02 0.512984 0.868E-02 0.012392 0.235E-03 5303.4759 + 7 -154.380934 0.126E-02 0.509515 0.812E-02 0.012350 0.202E-03 5862.8694 + 8 -154.380714 0.112E-02 0.507265 0.747E-02 0.012338 0.176E-03 6288.0583 + 9 -154.380497 0.101E-02 0.505990 0.673E-02 0.012300 0.157E-03 6833.8898 + 10 -154.379855 0.111E-02 0.501791 0.735E-02 0.012191 0.177E-03 7044.8754 + 11 -154.379606 0.104E-02 0.499212 0.719E-02 0.012170 0.161E-03 7131.8588 + 12 -154.379743 0.940E-03 0.500168 0.652E-02 0.012191 0.146E-03 7536.9887 + 13 -154.379992 0.873E-03 0.501527 0.603E-02 0.012240 0.136E-03 7762.0622 + 14 -154.380071 0.811E-03 0.501812 0.558E-02 0.012257 0.127E-03 8157.2488 + 15 -154.380235 0.772E-03 0.502274 0.521E-02 0.012294 0.124E-03 8531.4532 + 17 -154.380198 0.708E-03 0.501956 0.464E-02 0.012288 0.118E-03 8807.3337 + 18 -154.380243 0.656E-03 0.502054 0.429E-02 0.012301 0.110E-03 8975.6849 + 19 -154.380240 0.620E-03 0.501806 0.406E-02 0.012306 0.104E-03 9441.3530 + 20 -154.380093 0.606E-03 0.501059 0.393E-02 0.012279 0.102E-03 9805.9528 + 21 -154.380114 0.577E-03 0.500767 0.374E-02 0.012294 0.986E-04 9884.8713 + 22 -154.380393 0.608E-03 0.502543 0.396E-02 0.012340 0.103E-03 10134.3306 + 23 -154.380343 0.583E-03 0.502090 0.381E-02 0.012338 0.980E-04 10304.9339 + 24 -154.380474 0.590E-03 0.502715 0.378E-02 0.012364 0.101E-03 10457.6365 + 25 -154.380554 0.572E-03 0.503170 0.365E-02 0.012379 0.983E-04 11259.7904 + 28 -154.380537 0.564E-03 0.503260 0.356E-02 0.012373 0.972E-04 11552.8916 + 29 -154.380577 0.545E-03 0.503575 0.345E-02 0.012377 0.939E-04 11888.1587 + 30 -154.380576 0.527E-03 0.503409 0.334E-02 0.012383 0.910E-04 12218.0911 + 31 -154.380472 0.520E-03 0.502854 0.327E-02 0.012365 0.898E-04 12358.1072 + 32 -154.380519 0.506E-03 0.503250 0.319E-02 0.012371 0.871E-04 12702.2965 + 33 -154.380595 0.496E-03 0.503752 0.314E-02 0.012382 0.851E-04 12897.5759 + 34 -154.380441 0.512E-03 0.502833 0.321E-02 0.012355 0.885E-04 13117.8733 + 35 -154.380319 0.512E-03 0.502193 0.318E-02 0.012332 0.890E-04 13375.9411 + 36 -154.380362 0.500E-03 0.502441 0.310E-02 0.012338 0.867E-04 13500.6266 + 37 -154.380236 0.502E-03 0.501592 0.314E-02 0.012320 0.864E-04 13581.7951 + 38 -154.380306 0.494E-03 0.502062 0.309E-02 0.012330 0.847E-04 13778.6102 + 39 -154.380188 0.493E-03 0.501287 0.310E-02 0.012312 0.839E-04 13831.1657 + 40 -154.380165 0.481E-03 0.501103 0.303E-02 0.012308 0.819E-04 13958.7069 + 41 -154.380165 0.469E-03 0.501342 0.296E-02 0.012303 0.800E-04 14256.3828 + 42 -154.380248 0.453E-03 0.501850 0.288E-02 0.012316 0.768E-04 14490.2324 + 43 -154.380394 0.466E-03 0.502722 0.295E-02 0.012341 0.789E-04 14809.8255 + 44 -154.380370 0.456E-03 0.502638 0.288E-02 0.012334 0.774E-04 14910.0312 + 45 -154.380375 0.445E-03 0.502956 0.283E-02 0.012330 0.757E-04 15107.7245 + 47 -154.380374 0.423E-03 0.502900 0.270E-02 0.012332 0.716E-04 16036.5476 + 52 -154.380362 0.397E-03 0.502567 0.257E-02 0.012336 0.667E-04 16278.5133 + 54 -154.380311 0.383E-03 0.502273 0.247E-02 0.012327 0.647E-04 16330.9292 + 55 -154.380294 0.376E-03 0.502211 0.243E-02 0.012323 0.636E-04 16410.1284 + 56 -154.380362 0.376E-03 0.502580 0.241E-02 0.012335 0.637E-04 16522.3529 + 58 -154.380452 0.368E-03 0.503040 0.235E-02 0.012353 0.624E-04 16688.2284 + 59 -154.380399 0.365E-03 0.502854 0.232E-02 0.012341 0.624E-04 17339.7140 + 64 -154.380513 0.350E-03 0.503452 0.222E-02 0.012362 0.600E-04 17378.0995 + 65 -154.380437 0.351E-03 0.503022 0.221E-02 0.012350 0.605E-04 17418.1160 + 67 -154.380444 0.341E-03 0.503079 0.215E-02 0.012350 0.586E-04 17499.3623 + 68 -154.380461 0.336E-03 0.503294 0.213E-02 0.012350 0.578E-04 17647.9357 + 69 -154.380468 0.331E-03 0.503345 0.210E-02 0.012351 0.569E-04 17862.2217 + 71 -154.380592 0.330E-03 0.504129 0.207E-02 0.012370 0.569E-04 17987.5823 + 73 -154.380585 0.321E-03 0.504128 0.202E-02 0.012368 0.554E-04 18134.8839 + 74 -154.380595 0.317E-03 0.504202 0.199E-02 0.012370 0.547E-04 18959.0585 + 80 -154.380693 0.307E-03 0.504760 0.194E-02 0.012387 0.526E-04 19016.2181 + 81 -154.380672 0.304E-03 0.504675 0.192E-02 0.012383 0.521E-04 19071.5520 + 82 -154.380628 0.303E-03 0.504469 0.191E-02 0.012374 0.521E-04 19272.8012 + 83 -154.380680 0.304E-03 0.504834 0.192E-02 0.012382 0.521E-04 19296.6851 + 84 -154.380672 0.301E-03 0.504725 0.190E-02 0.012382 0.514E-04 19435.1557 + 85 -154.380764 0.311E-03 0.505226 0.194E-02 0.012398 0.535E-04 19976.7246 + 89 -154.380834 0.307E-03 0.505742 0.191E-02 0.012408 0.527E-04 20528.6871 + 97 -154.380729 0.289E-03 0.505091 0.180E-02 0.012391 0.500E-04 20666.6628 + 100 -154.380683 0.283E-03 0.504725 0.177E-02 0.012385 0.487E-04 20745.8265 + 103 -154.380613 0.280E-03 0.504371 0.174E-02 0.012371 0.484E-04 20957.6426 + 104 -154.380644 0.279E-03 0.504598 0.174E-02 0.012376 0.481E-04 21131.9466 + 105 -154.380618 0.277E-03 0.504415 0.173E-02 0.012371 0.478E-04 21153.6495 + 106 -154.380622 0.275E-03 0.504497 0.171E-02 0.012371 0.474E-04 21192.9081 + 107 -154.380580 0.275E-03 0.504231 0.172E-02 0.012365 0.474E-04 21241.9576 + 109 -154.380571 0.272E-03 0.504153 0.170E-02 0.012364 0.467E-04 21787.5144 + 114 -154.380630 0.263E-03 0.504573 0.165E-02 0.012372 0.451E-04 21854.1529 + 115 -154.380658 0.262E-03 0.504713 0.164E-02 0.012377 0.450E-04 22773.5630 + 126 -154.380722 0.254E-03 0.505184 0.158E-02 0.012387 0.436E-04 22880.5517 + 128 -154.380791 0.255E-03 0.505523 0.158E-02 0.012400 0.439E-04 22969.4576 + 129 -154.380776 0.253E-03 0.505394 0.157E-02 0.012398 0.436E-04 23065.6091 + 131 -154.380803 0.249E-03 0.505636 0.155E-02 0.012401 0.429E-04 23174.1268 + 132 -154.380791 0.248E-03 0.505570 0.154E-02 0.012399 0.426E-04 23268.7322 + 133 -154.380783 0.246E-03 0.505483 0.153E-02 0.012398 0.423E-04 23714.3380 + 135 -154.380748 0.244E-03 0.505283 0.152E-02 0.012392 0.420E-04 24471.2195 + 142 -154.380759 0.231E-03 0.505263 0.143E-02 0.012396 0.400E-04 24481.0629 + 144 -154.380717 0.230E-03 0.504965 0.143E-02 0.012390 0.396E-04 24817.1571 + 153 -154.380768 0.220E-03 0.505371 0.138E-02 0.012397 0.377E-04 24826.4406 + 154 -154.380758 0.219E-03 0.505306 0.137E-02 0.012395 0.375E-04 25024.7945 + 156 -154.380809 0.221E-03 0.505639 0.139E-02 0.012403 0.378E-04 25132.3743 + 157 -154.380813 0.220E-03 0.505666 0.138E-02 0.012404 0.376E-04 25233.5897 + 159 -154.380805 0.219E-03 0.505630 0.137E-02 0.012402 0.374E-04 25325.3618 + 160 -154.380821 0.218E-03 0.505759 0.137E-02 0.012404 0.372E-04 25389.2643 + 161 -154.380877 0.224E-03 0.506064 0.139E-02 0.012414 0.384E-04 25435.2784 + 162 -154.380902 0.224E-03 0.506207 0.139E-02 0.012419 0.384E-04 25514.8410 + 163 -154.380922 0.223E-03 0.506304 0.139E-02 0.012422 0.383E-04 25669.4364 + 165 -154.380880 0.223E-03 0.506045 0.138E-02 0.012416 0.382E-04 25718.3466 + 166 -154.380902 0.222E-03 0.506181 0.138E-02 0.012419 0.382E-04 26607.4522 + 174 -154.380856 0.215E-03 0.505885 0.134E-02 0.012412 0.370E-04 27383.3404 + 175 -154.380873 0.215E-03 0.505981 0.133E-02 0.012415 0.369E-04 27527.8555 + 182 -154.380834 0.209E-03 0.505638 0.130E-02 0.012411 0.360E-04 27682.4244 + 187 -154.380877 0.205E-03 0.505942 0.128E-02 0.012416 0.352E-04 28223.4266 + 198 -154.380852 0.196E-03 0.505754 0.122E-02 0.012413 0.339E-04 28509.3251 + 210 -154.380835 0.185E-03 0.505621 0.116E-02 0.012411 0.317E-04 28972.9719 + 220 -154.380896 0.178E-03 0.506009 0.112E-02 0.012420 0.305E-04 29073.7769 + 221 -154.380904 0.177E-03 0.506050 0.111E-02 0.012422 0.304E-04 29119.5149 + 224 -154.380935 0.176E-03 0.506217 0.110E-02 0.012427 0.302E-04 29188.2286 + 227 -154.380900 0.175E-03 0.505982 0.110E-02 0.012422 0.300E-04 29324.0482 + 228 -154.380894 0.174E-03 0.505944 0.109E-02 0.012421 0.299E-04 29565.9417 + 231 -154.380898 0.174E-03 0.505986 0.109E-02 0.012422 0.299E-04 29624.4965 + 232 -154.380891 0.174E-03 0.505954 0.108E-02 0.012420 0.298E-04 29731.4668 + 234 -154.380887 0.172E-03 0.505941 0.108E-02 0.012419 0.296E-04 29826.9361 + 236 -154.380875 0.171E-03 0.505855 0.107E-02 0.012417 0.295E-04 30668.0607 + 253 -154.380852 0.163E-03 0.505799 0.102E-02 0.012412 0.281E-04 31165.9621 + 266 -154.380851 0.158E-03 0.505735 0.982E-03 0.012413 0.273E-04 31631.6937 + 269 -154.380865 0.158E-03 0.505819 0.984E-03 0.012415 0.273E-04 32038.5111 + 284 -154.380805 0.153E-03 0.505426 0.954E-03 0.012406 0.262E-04 32128.1165 + 285 -154.380803 0.152E-03 0.505407 0.951E-03 0.012406 0.261E-04 32153.8144 + 287 -154.380787 0.152E-03 0.505315 0.947E-03 0.012403 0.260E-04 32165.0252 + 288 -154.380802 0.152E-03 0.505408 0.948E-03 0.012406 0.261E-04 32173.9922 + 289 -154.380791 0.152E-03 0.505334 0.947E-03 0.012404 0.261E-04 32316.2465 +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 79.932865 GB ] [ VIRT MEM : 90.161427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 247088.350792 s ] [ CPU TIME: 6486760.513586 s ] <<<<< .. + +* Number of generators 10146373 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 80.008617 GB ] [ VIRT MEM : 90.237114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 247088.849572 s ] [ CPU TIME: 6486760.963074 s ] <<<<< .. + +* Number of selectors 10146373 +* pt2_n_tasks_max 384 +* Number of tasks 10537855 +* Number of fragmented tasks 12624 +* Number of threads for PT2 20 +* Memory (Gb) 86.36612049382180 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.375108 0.269E-02 0.499265 0.189E-01 0.012360 0.399E-03 4258.8103 + 5 -154.374763 0.141E-02 0.496662 0.101E-01 0.012320 0.208E-03 4725.2053 + 6 -154.374713 0.118E-02 0.495900 0.838E-02 0.012329 0.177E-03 5307.5490 + 7 -154.374479 0.100E-02 0.494598 0.704E-02 0.012286 0.153E-03 5677.7607 + 8 -154.374729 0.901E-03 0.497306 0.668E-02 0.012305 0.133E-03 6297.0771 + 9 -154.374155 0.100E-02 0.494041 0.683E-02 0.012201 0.161E-03 6749.4068 + 10 -154.373915 0.916E-03 0.492515 0.624E-02 0.012159 0.148E-03 6820.2854 + 11 -154.373629 0.893E-03 0.490699 0.597E-02 0.012113 0.146E-03 7509.2910 + 12 -154.374097 0.933E-03 0.493438 0.604E-02 0.012194 0.156E-03 7609.5093 + 13 -154.373868 0.896E-03 0.492393 0.571E-02 0.012147 0.152E-03 7677.0116 + 14 -154.373952 0.828E-03 0.493089 0.530E-02 0.012156 0.140E-03 8038.5389 + 15 -154.374046 0.776E-03 0.493109 0.493E-02 0.012186 0.133E-03 8748.1037 + 18 -154.374419 0.702E-03 0.495838 0.456E-02 0.012237 0.118E-03 8976.7782 + 19 -154.374465 0.657E-03 0.496348 0.428E-02 0.012241 0.111E-03 9225.4431 + 20 -154.374502 0.624E-03 0.496690 0.407E-02 0.012246 0.105E-03 9752.5874 + 22 -154.374561 0.581E-03 0.497276 0.377E-02 0.012252 0.982E-04 10031.4216 + 23 -154.374603 0.557E-03 0.497594 0.361E-02 0.012257 0.940E-04 10101.2104 + 24 -154.374642 0.534E-03 0.497836 0.347E-02 0.012263 0.902E-04 10351.6288 + 25 -154.374699 0.513E-03 0.498171 0.332E-02 0.012273 0.869E-04 10746.9818 + 26 -154.374811 0.505E-03 0.498878 0.327E-02 0.012292 0.856E-04 11114.9844 + 28 -154.375026 0.559E-03 0.500443 0.368E-02 0.012320 0.907E-04 11347.3735 + 29 -154.375005 0.539E-03 0.500365 0.355E-02 0.012314 0.877E-04 11687.6280 + 30 -154.375076 0.526E-03 0.501019 0.349E-02 0.012320 0.849E-04 12094.3064 + 31 -154.374937 0.531E-03 0.500102 0.351E-02 0.012299 0.860E-04 12226.9189 + 32 -154.374935 0.514E-03 0.499966 0.340E-02 0.012301 0.833E-04 12513.0295 + 33 -154.374927 0.498E-03 0.500033 0.330E-02 0.012296 0.808E-04 12672.3013 + 34 -154.374774 0.501E-03 0.499106 0.332E-02 0.012271 0.804E-04 12989.1367 + 35 -154.374867 0.495E-03 0.499632 0.327E-02 0.012288 0.797E-04 13275.8158 + 36 -154.374827 0.483E-03 0.499459 0.318E-02 0.012282 0.777E-04 13401.5713 + 37 -154.374756 0.487E-03 0.498838 0.323E-02 0.012273 0.780E-04 13502.3071 + 38 -154.374732 0.475E-03 0.498676 0.314E-02 0.012268 0.761E-04 13597.9960 + 39 -154.374770 0.464E-03 0.498774 0.306E-02 0.012276 0.745E-04 13674.2133 + 40 -154.374899 0.470E-03 0.499538 0.308E-02 0.012298 0.761E-04 13833.5344 + 41 -154.375007 0.471E-03 0.500186 0.308E-02 0.012316 0.764E-04 14171.5470 + 42 -154.374911 0.466E-03 0.499820 0.301E-02 0.012294 0.762E-04 14446.9136 + 43 -154.374894 0.459E-03 0.499644 0.297E-02 0.012293 0.750E-04 14711.3336 + 44 -154.374882 0.449E-03 0.499615 0.290E-02 0.012291 0.733E-04 14739.4032 + 45 -154.374875 0.439E-03 0.499480 0.284E-02 0.012290 0.717E-04 14973.7824 + 46 -154.374871 0.429E-03 0.499393 0.278E-02 0.012291 0.701E-04 15011.6526 + 47 -154.374915 0.425E-03 0.499723 0.273E-02 0.012296 0.695E-04 15209.4297 + 48 -154.374960 0.418E-03 0.500069 0.270E-02 0.012302 0.683E-04 15511.2770 + 50 -154.374903 0.414E-03 0.499750 0.267E-02 0.012292 0.678E-04 15646.8373 + 51 -154.374944 0.408E-03 0.499990 0.263E-02 0.012299 0.668E-04 15793.0150 + 52 -154.374890 0.404E-03 0.499627 0.260E-02 0.012291 0.660E-04 16103.3170 + 54 -154.374951 0.390E-03 0.499891 0.252E-02 0.012303 0.638E-04 16225.5663 + 55 -154.374877 0.390E-03 0.499449 0.251E-02 0.012290 0.638E-04 16345.7041 + 56 -154.374909 0.384E-03 0.499519 0.247E-02 0.012298 0.631E-04 16386.8964 + 58 -154.374785 0.378E-03 0.498796 0.240E-02 0.012276 0.625E-04 16662.4103 + 60 -154.374780 0.373E-03 0.498737 0.237E-02 0.012275 0.618E-04 16762.9425 + 61 -154.374774 0.367E-03 0.498711 0.233E-02 0.012275 0.607E-04 16861.1136 + 62 -154.374790 0.361E-03 0.498787 0.229E-02 0.012277 0.598E-04 16988.1524 + 63 -154.374758 0.357E-03 0.498634 0.226E-02 0.012271 0.592E-04 17132.7822 + 64 -154.374812 0.356E-03 0.498917 0.224E-02 0.012281 0.591E-04 17216.6826 + 65 -154.374855 0.353E-03 0.499278 0.224E-02 0.012286 0.584E-04 17238.7924 + 67 -154.375014 0.362E-03 0.500234 0.230E-02 0.012313 0.598E-04 17399.6124 + 68 -154.375018 0.357E-03 0.500208 0.227E-02 0.012315 0.590E-04 17445.9816 + 69 -154.374929 0.363E-03 0.499597 0.232E-02 0.012301 0.597E-04 17603.1261 + 70 -154.374914 0.358E-03 0.499588 0.228E-02 0.012297 0.590E-04 17671.9251 + 71 -154.374953 0.355E-03 0.499790 0.226E-02 0.012304 0.586E-04 18272.3836 + 77 -154.374945 0.331E-03 0.499845 0.211E-02 0.012301 0.548E-04 18374.4039 + 78 -154.374927 0.327E-03 0.499602 0.210E-02 0.012300 0.541E-04 18573.2375 + 79 -154.374910 0.323E-03 0.499597 0.207E-02 0.012296 0.535E-04 18636.1495 + 80 -154.374925 0.320E-03 0.499729 0.205E-02 0.012297 0.529E-04 19619.5576 + 84 -154.374897 0.309E-03 0.499452 0.198E-02 0.012295 0.512E-04 19835.8874 + 89 -154.374944 0.294E-03 0.499788 0.189E-02 0.012302 0.487E-04 19869.9341 + 92 -154.374982 0.286E-03 0.500088 0.184E-02 0.012307 0.472E-04 19873.4373 + 93 -154.374978 0.283E-03 0.500032 0.182E-02 0.012307 0.467E-04 19936.1682 + 94 -154.375022 0.283E-03 0.500269 0.182E-02 0.012315 0.470E-04 19939.9502 + 95 -154.375059 0.282E-03 0.500505 0.181E-02 0.012321 0.468E-04 20475.3862 + 100 -154.375030 0.270E-03 0.500479 0.173E-02 0.012312 0.447E-04 21246.5887 + 111 -154.375227 0.263E-03 0.501885 0.167E-02 0.012341 0.436E-04 22275.3942 + 124 -154.375237 0.247E-03 0.501941 0.161E-02 0.012342 0.403E-04 22453.6628 + 125 -154.375221 0.245E-03 0.501842 0.160E-02 0.012339 0.400E-04 22582.3904 + 127 -154.375249 0.242E-03 0.502061 0.158E-02 0.012343 0.395E-04 22639.4612 + 128 -154.375241 0.240E-03 0.502029 0.157E-02 0.012341 0.392E-04 22755.4834 + 129 -154.375230 0.238E-03 0.501956 0.156E-02 0.012340 0.388E-04 22774.2755 + 131 -154.375221 0.235E-03 0.501883 0.154E-02 0.012338 0.382E-04 23428.1002 + 135 -154.375228 0.228E-03 0.501925 0.149E-02 0.012339 0.371E-04 23676.2691 + 142 -154.375309 0.230E-03 0.502553 0.150E-02 0.012349 0.373E-04 23752.5108 + 143 -154.375336 0.230E-03 0.502713 0.150E-02 0.012354 0.373E-04 23883.8567 + 144 -154.375326 0.229E-03 0.502680 0.149E-02 0.012351 0.373E-04 23932.0536 + 146 -154.375314 0.227E-03 0.502631 0.148E-02 0.012349 0.370E-04 24004.1183 + 147 -154.375292 0.227E-03 0.502480 0.147E-02 0.012346 0.369E-04 24061.3425 + 148 -154.375280 0.226E-03 0.502414 0.147E-02 0.012344 0.367E-04 24183.6971 + 149 -154.375278 0.224E-03 0.502438 0.146E-02 0.012342 0.365E-04 24247.8174 + 150 -154.375252 0.224E-03 0.502262 0.146E-02 0.012339 0.365E-04 24281.8627 + 151 -154.375270 0.222E-03 0.502396 0.145E-02 0.012341 0.362E-04 24286.2146 + 152 -154.375262 0.221E-03 0.502333 0.144E-02 0.012340 0.360E-04 24450.1899 + 153 -154.375272 0.220E-03 0.502392 0.143E-02 0.012342 0.358E-04 24638.1199 + 154 -154.375304 0.221E-03 0.502631 0.144E-02 0.012346 0.358E-04 24657.5558 + 155 -154.375283 0.220E-03 0.502524 0.143E-02 0.012342 0.358E-04 24763.7187 + 156 -154.375281 0.219E-03 0.502502 0.143E-02 0.012342 0.356E-04 24844.0624 + 157 -154.375330 0.223E-03 0.502812 0.145E-02 0.012350 0.362E-04 24896.9218 + 158 -154.375339 0.221E-03 0.502853 0.144E-02 0.012352 0.360E-04 24991.5837 + 159 -154.375302 0.221E-03 0.502589 0.144E-02 0.012346 0.360E-04 25071.2167 + 160 -154.375289 0.220E-03 0.502531 0.143E-02 0.012344 0.358E-04 25172.1160 + 162 -154.375270 0.218E-03 0.502373 0.142E-02 0.012342 0.354E-04 25215.6995 + 163 -154.375269 0.216E-03 0.502359 0.141E-02 0.012342 0.352E-04 26351.5322 + 171 -154.375278 0.210E-03 0.502475 0.137E-02 0.012342 0.342E-04 26382.0569 + 172 -154.375278 0.209E-03 0.502488 0.136E-02 0.012342 0.340E-04 27121.7765 + 176 -154.375233 0.207E-03 0.502209 0.135E-02 0.012334 0.335E-04 27356.6087 + 194 -154.375107 0.194E-03 0.501538 0.126E-02 0.012311 0.315E-04 27419.6208 + 195 -154.375119 0.193E-03 0.501612 0.126E-02 0.012313 0.314E-04 27486.0725 + 197 -154.375184 0.190E-03 0.502069 0.125E-02 0.012323 0.309E-04 27601.7026 + 198 -154.375191 0.190E-03 0.502118 0.124E-02 0.012324 0.308E-04 27751.1285 + 201 -154.375226 0.189E-03 0.502354 0.124E-02 0.012329 0.305E-04 27825.1033 + 204 -154.375196 0.187E-03 0.502149 0.123E-02 0.012324 0.303E-04 27861.2750 + 205 -154.375185 0.187E-03 0.502113 0.123E-02 0.012322 0.302E-04 27929.8718 + 207 -154.375161 0.186E-03 0.501918 0.122E-02 0.012319 0.300E-04 28559.0130 + 215 -154.375180 0.184E-03 0.501940 0.120E-02 0.012324 0.300E-04 28760.0640 + 224 -154.375193 0.179E-03 0.502033 0.116E-02 0.012327 0.293E-04 28978.8302 + 227 -154.375167 0.178E-03 0.501869 0.115E-02 0.012322 0.292E-04 29067.4285 + 228 -154.375166 0.177E-03 0.501855 0.115E-02 0.012322 0.290E-04 29495.1866 + 236 -154.375151 0.173E-03 0.501813 0.112E-02 0.012319 0.284E-04 29581.8981 + 237 -154.375149 0.172E-03 0.501805 0.112E-02 0.012318 0.283E-04 29627.1544 + 240 -154.375173 0.171E-03 0.501898 0.110E-02 0.012323 0.281E-04 29901.5112 + 247 -154.375139 0.168E-03 0.501659 0.108E-02 0.012318 0.277E-04 29920.5326 + 248 -154.375145 0.167E-03 0.501710 0.108E-02 0.012319 0.276E-04 30050.1624 + 250 -154.375132 0.167E-03 0.501618 0.108E-02 0.012317 0.276E-04 30093.5765 + 251 -154.375128 0.167E-03 0.501590 0.108E-02 0.012317 0.275E-04 30140.3502 + 253 -154.375149 0.166E-03 0.501732 0.107E-02 0.012320 0.275E-04 31011.2241 + 261 -154.375111 0.162E-03 0.501504 0.105E-02 0.012313 0.268E-04 31527.6931 + 264 -154.375090 0.161E-03 0.501406 0.104E-02 0.012309 0.266E-04 31555.2328 + 265 -154.375081 0.161E-03 0.501356 0.104E-02 0.012308 0.266E-04 31821.6469 + 271 -154.375130 0.159E-03 0.501539 0.102E-02 0.012318 0.264E-04 32234.0919 + 286 -154.375193 0.154E-03 0.501923 0.987E-03 0.012329 0.258E-04 32732.2129 + 298 -154.375138 0.149E-03 0.501524 0.954E-03 0.012321 0.250E-04 33367.5377 + 299 -154.375145 0.149E-03 0.501576 0.952E-03 0.012322 0.249E-04 33391.7709 + 300 -154.375141 0.149E-03 0.501557 0.949E-03 0.012321 0.248E-04 33617.7380 + 307 -154.375117 0.146E-03 0.501441 0.931E-03 0.012316 0.244E-04 33804.5283 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.240230435193259E-002 2.656442856428620E-005 + 2.656442856428620E-005 1.231386582606857E-002 + ------- + +.. >>>>> [ RES MEM : 77.689518 GB ] [ VIRT MEM : 85.368015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 281032.560636 s ] [ CPU TIME: 7167701.256865 s ] <<<<< .. + +* Number of generators 10858830 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.015154 1.000000 + +.. >>>>> [ RES MEM : 77.644978 GB ] [ VIRT MEM : 85.301056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 281033.070806 s ] [ CPU TIME: 7167701.728356 s ] <<<<< .. + +* Number of selectors 10858830 +* pt2_n_tasks_max 384 + Using 1/c_max^2 weight in selection + # Total weight 1.015154 1.000000 +* Correlation ratio 0.8977847898704692 + +Summary at N_det = 12184186 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.30416320 -154.29904810 +# Excit. (au) 0.00000000 0.00511511 +# Excit. (eV) 0.00000000 0.13918925 +# PT2 -0.07661694 0.00014959 -0.07606511 0.00014098 +# rPT2 -0.07567836 0.00014775 -0.07513985 0.00013927 +# +# E+PT2 -154.38078015 0.00014959 -154.37511321 0.00014098 +# E+rPT2 -154.37984156 0.00014775 -154.37418794 0.00013927 +# Excit. (au) 0.00000000 0.00021155 0.00566694 0.00020555 +# Excit. (eV) 0.00000000 0.00575649 0.15420534 0.00559335 +# ============ ============================= ============================= + + N_det = 12184186 + N_states = 2 + N_cfg = 492765 + + * State 1 + < S^2 > = 4.013636945613023E-011 + E = -154.304163203721 + Variance = 0.505240929971572 +/- 9.314261635161802E-004 + PT norm = 0.111365633621565 +/- 1.156229691682393E-004 + PT2 = -7.661694262438890E-002 +/- 1.495863426967611E-004 + rPT2 = -7.567835661282259E-002 +/- 1.477538544250110E-004 + E+PT2 = -154.380780146345 +/- 1.495863426967611E-004 + E+rPT2 = -154.379841560334 +/- 1.477538544250110E-004 + + * State 2 + < S^2 > = 1.99999997405982 + E = -154.299048095114 + Variance = 0.501490806299810 +/- 9.023206650648632E-004 + PT norm = 0.110967859428163 +/- 1.061779823353584E-004 + PT2 = -7.606511151481116E-002 +/- 1.409802447929235E-004 + rPT2 = -7.513984949000030E-002 +/- 1.392653499593042E-004 + E+PT2 = -154.375113206629 +/- 1.409802447929235E-004 + E+rPT2 = -154.374187944604 +/- 1.392653499593042E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.115108606389640E-003 0.139189249151837 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.666939715961938E-003 0.154205344353422 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.653615729215633E-003 0.153842780065224 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.287276822505 + Vee = 149.277386850210 + Vecp = 0.000000000000000E+000 + T = 154.255907161530 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -557.187452494563 + Vee = 149.228264213996 + Vecp = 0.000000000000000E+000 + T = 154.210320578408 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0861 -154.39471985 + -0.0987 -154.39062089 + -0.1139 -154.38862460 + -0.1345 -154.38471999 + -0.1636 -154.38229328 + -0.2068 -154.38082267 + -0.2642 -154.38075317 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0859 -154.38522014 0.00949970 0.25850020 + -0.0984 -154.38320350 0.00741739 0.20183750 + -0.1134 -154.38204992 0.00657467 0.17890608 + -0.1335 -154.37883871 0.00588128 0.16003790 + -0.1615 -154.37694540 0.00534788 0.14552322 + -0.2039 -154.37541945 0.00540322 0.14702917 + -0.2606 -154.37542051 0.00533266 0.14510905 + =========== =================== =================== =================== + +* Number of unique alpha determinants 1977649 +* Number of unique beta determinants 1977649 +* Saved determinants 28887958 + +.. >>>>> [ RES MEM : 89.124210 GB ] [ VIRT MEM : 95.717136 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 285799.105506 s ] [ CPU TIME: 7186100.899908 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 2 +* Number of states in diagonalization 16 +* Number of determinants 28887958 +* Number of threads for diagonalization 72 +* Memory(Gb) 76.17758584767580 + +===== ================ =========== =========== ================ =========== =========== +Iter Energy S^2 Residual Energy S^2 Residual +===== ================ =========== =========== ================ =========== =========== + 0 -154.2841558495 0.313909 0.830E-02 -154.2714676451 1.714416 0.191E-01 + 1 -154.3129437510 0.104612 0.578E-03 -154.3059765260 1.902422 0.108E-02 + 2 -154.3151094493 0.003277 0.891E-04 -154.3097855677 1.997108 0.130E-03 + 3 -154.3154135456 0.000086 0.135E-04 -154.3102247643 1.999968 0.177E-04 + 1 -154.3154524484 0.000014 0.360E-05 -154.3102768438 2.000002 0.478E-05 + 2 -154.3154641376 0.000002 0.619E-06 -154.3102920635 2.000000 0.859E-06 + 3 -154.3154661591 0.000000 0.132E-06 -154.3102946545 2.000000 0.201E-06 + 1 -154.3154665003 0.000000 0.444E-07 -154.3102951197 2.000000 0.642E-07 + 2 -154.3154666612 0.000000 0.137E-07 -154.3102953387 2.000000 0.181E-07 + 3 -154.3154667072 0.000000 0.346E-08 -154.3102953962 2.000001 0.458E-08 + 1 -154.3154667168 0.000000 0.104E-08 -154.3102954088 2.000001 0.135E-08 + 2 -154.3154667203 0.000000 0.321E-09 -154.3102954133 2.000001 0.400E-09 + 3 -154.3154667214 0.000000 0.118E-09 -154.3102954146 2.000001 0.161E-09 + 1 -154.3154667217 0.000000 0.398E-10 -154.3102954150 2.000001 0.512E-10 +====== ================ =========== =========== ================ =========== =========== + + +.. >>>>> [ RES MEM : 135.535839 GB ] [ VIRT MEM : 142.236195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343990.190066 s ] [ CPU TIME: 7267029.882347 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 88.830627 GB ] [ VIRT MEM : 95.530121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343996.363639 s ] [ CPU TIME: 7267035.995615 s ] <<<<< .. + +* Energy of state 1 -154.3154667217393 +* S^2 of state 1 0.8301297157705311E-09 +* Energy of state 2 -154.3102954149700 +* S^2 of state 2 2.000000599757244 +* Saved determinants 28887958 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 88.824833 GB ] [ VIRT MEM : 95.530121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 344690.639425 s ] [ CPU TIME: 7275255.473457 s ] <<<<< .. + +* Number of generators 23959841 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.015490 1.000000 + +.. >>>>> [ RES MEM : 90.547108 GB ] [ VIRT MEM : 97.277191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 344706.293237 s ] [ CPU TIME: 7275665.018146 s ] <<<<< .. + +* Number of selectors 23959841 +* pt2_n_tasks_max 384 +* PT2 Energy denominator -154.3154667217393 +* PT2 Energy denominator -154.3102954149700 + +.. >>>>> [ RES MEM : 108.136013 GB ] [ VIRT MEM : 115.279652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 344737.519044 s ] [ CPU TIME: 7276513.944871 s ] <<<<< .. + +* Number of generators 22588932 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 108.136047 GB ] [ VIRT MEM : 115.279652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 344738.602431 s ] [ CPU TIME: 7276515.025504 s ] <<<<< .. + +* Number of selectors 22588932 +* pt2_n_tasks_max 384 +* Number of tasks 23044113 +* Number of fragmented tasks 14642 +* Number of threads for PT2 10 +* Memory (Gb) 59.30299255117774 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.381465 0.355E-02 0.445292 0.225E-01 0.010434 0.572E-03 8571.7005 + 4 -154.381217 0.240E-02 0.443537 0.152E-01 0.010392 0.384E-03 9956.8111 + 5 -154.381315 0.187E-02 0.445606 0.121E-01 0.010377 0.303E-03 12395.7343 + 6 -154.380390 0.180E-02 0.440107 0.113E-01 0.010216 0.297E-03 13061.5949 + 7 -154.381144 0.170E-02 0.444310 0.104E-01 0.010352 0.286E-03 14102.1952 + 8 -154.382462 0.201E-02 0.452505 0.125E-01 0.010570 0.336E-03 15415.8056 + 9 -154.382371 0.176E-02 0.453718 0.110E-01 0.010517 0.299E-03 16733.9340 + 10 -154.382430 0.156E-02 0.454884 0.979E-02 0.010507 0.265E-03 17101.3049 + 11 -154.382368 0.140E-02 0.454250 0.881E-02 0.010503 0.239E-03 17376.8316 + 12 -154.382214 0.130E-02 0.453318 0.815E-02 0.010474 0.221E-03 18344.2585 + 13 -154.381998 0.119E-02 0.452670 0.739E-02 0.010421 0.206E-03 18701.6647 + 14 -154.382062 0.110E-02 0.453020 0.684E-02 0.010433 0.190E-03 19766.8287 + 15 -154.381712 0.108E-02 0.450586 0.683E-02 0.010379 0.185E-03 20553.8982 + 16 -154.381785 0.100E-02 0.451934 0.645E-02 0.010372 0.171E-03 20683.9900 + 17 -154.381655 0.950E-03 0.450980 0.613E-02 0.010352 0.162E-03 21246.9530 + 18 -154.381536 0.903E-03 0.450048 0.585E-02 0.010337 0.153E-03 22006.9851 + 19 -154.381741 0.890E-03 0.451327 0.578E-02 0.010371 0.150E-03 22874.3851 + 20 -154.381452 0.893E-03 0.449632 0.574E-02 0.010322 0.150E-03 23954.3689 + 21 -154.381185 0.891E-03 0.447989 0.571E-02 0.010277 0.150E-03 23995.6771 + 22 -154.381560 0.918E-03 0.450343 0.587E-02 0.010343 0.155E-03 24579.6807 + 23 -154.381668 0.884E-03 0.451160 0.567E-02 0.010358 0.149E-03 25186.3462 + 24 -154.381768 0.852E-03 0.451686 0.545E-02 0.010378 0.144E-03 25832.3640 + 25 -154.381716 0.818E-03 0.451362 0.521E-02 0.010370 0.139E-03 26103.5998 + 26 -154.381517 0.811E-03 0.450088 0.516E-02 0.010337 0.137E-03 26184.7128 + 27 -154.381559 0.781E-03 0.450246 0.497E-02 0.010346 0.132E-03 27129.1956 + 28 -154.381622 0.760E-03 0.450908 0.484E-02 0.010351 0.129E-03 28007.1058 + 29 -154.381417 0.762E-03 0.449424 0.490E-02 0.010322 0.128E-03 29171.0786 + 30 -154.381547 0.747E-03 0.450226 0.480E-02 0.010342 0.125E-03 29989.5593 + 31 -154.381469 0.727E-03 0.449867 0.466E-02 0.010328 0.122E-03 30038.8436 + 32 -154.381418 0.701E-03 0.449438 0.450E-02 0.010323 0.117E-03 30919.8580 + 33 -154.381462 0.681E-03 0.449966 0.440E-02 0.010325 0.113E-03 31247.1711 + 34 -154.381524 0.664E-03 0.450349 0.428E-02 0.010336 0.111E-03 32728.9612 + 36 -154.381451 0.654E-03 0.449824 0.423E-02 0.010326 0.109E-03 32995.1964 + 37 -154.381419 0.637E-03 0.449622 0.411E-02 0.010320 0.106E-03 33342.9167 + 38 -154.381270 0.638E-03 0.448617 0.413E-02 0.010297 0.106E-03 33464.6588 + 39 -154.381259 0.621E-03 0.448621 0.402E-02 0.010293 0.103E-03 33842.2999 + 40 -154.381294 0.607E-03 0.448810 0.393E-02 0.010299 0.101E-03 34096.6233 + 41 -154.381278 0.592E-03 0.448591 0.384E-02 0.010299 0.983E-04 34901.9506 + 42 -154.381257 0.578E-03 0.448641 0.374E-02 0.010291 0.961E-04 35602.3707 + 43 -154.381274 0.565E-03 0.448804 0.366E-02 0.010292 0.939E-04 36328.2934 + 44 -154.381167 0.562E-03 0.448188 0.363E-02 0.010273 0.937E-04 36574.9467 + 45 -154.381209 0.551E-03 0.448555 0.356E-02 0.010278 0.917E-04 36912.4949 + 46 -154.381231 0.538E-03 0.448676 0.348E-02 0.010283 0.894E-04 37008.6693 + 47 -154.381218 0.527E-03 0.448667 0.341E-02 0.010280 0.875E-04 37678.5458 + 48 -154.381208 0.516E-03 0.448468 0.334E-02 0.010281 0.857E-04 38133.9936 + 49 -154.381185 0.498E-03 0.448316 0.323E-02 0.010277 0.827E-04 38322.1223 + 50 -154.381130 0.491E-03 0.447979 0.318E-02 0.010268 0.815E-04 38859.1236 + 51 -154.381201 0.487E-03 0.448390 0.314E-02 0.010281 0.810E-04 39156.1227 + 52 -154.381165 0.480E-03 0.448344 0.310E-02 0.010271 0.801E-04 39614.8315 + 53 -154.381093 0.477E-03 0.447920 0.307E-02 0.010259 0.795E-04 40590.2086 + 56 -154.381290 0.503E-03 0.449033 0.320E-02 0.010294 0.841E-04 41584.1041 + 58 -154.381389 0.494E-03 0.449639 0.315E-02 0.010311 0.824E-04 41980.0575 + 60 -154.381364 0.480E-03 0.449418 0.305E-02 0.010308 0.800E-04 42718.1977 + 64 -154.381410 0.470E-03 0.449828 0.300E-02 0.010312 0.782E-04 42753.6557 + 67 -154.381421 0.453E-03 0.449792 0.288E-02 0.010317 0.753E-04 43028.2115 + 68 -154.381414 0.446E-03 0.449882 0.284E-02 0.010312 0.743E-04 43242.3803 + 69 -154.381455 0.442E-03 0.450302 0.283E-02 0.010316 0.733E-04 43851.5284 + 70 -154.381571 0.451E-03 0.451051 0.289E-02 0.010334 0.746E-04 43876.3629 + 71 -154.381553 0.447E-03 0.450951 0.286E-02 0.010331 0.742E-04 44721.2840 + 72 -154.381634 0.449E-03 0.451436 0.287E-02 0.010345 0.745E-04 45249.8695 + 76 -154.381719 0.436E-03 0.452157 0.280E-02 0.010355 0.721E-04 46675.8027 + 80 -154.381836 0.423E-03 0.452793 0.272E-02 0.010377 0.699E-04 46957.7627 + 82 -154.381814 0.413E-03 0.452628 0.266E-02 0.010374 0.684E-04 47431.6616 + 84 -154.381855 0.405E-03 0.452805 0.260E-02 0.010382 0.670E-04 47658.6222 + 85 -154.381838 0.400E-03 0.452772 0.257E-02 0.010378 0.663E-04 48017.6579 + 86 -154.381913 0.403E-03 0.453227 0.258E-02 0.010390 0.667E-04 48340.6084 + 87 -154.381928 0.400E-03 0.453335 0.256E-02 0.010391 0.662E-04 48803.8671 + 88 -154.381935 0.395E-03 0.453478 0.254E-02 0.010391 0.654E-04 48948.3420 + 89 -154.381935 0.391E-03 0.453502 0.251E-02 0.010390 0.647E-04 48985.5268 + 90 -154.381908 0.387E-03 0.453341 0.248E-02 0.010385 0.642E-04 50080.8860 + 93 -154.381876 0.378E-03 0.453011 0.243E-02 0.010383 0.626E-04 51194.2695 + 100 -154.381873 0.353E-03 0.453176 0.227E-02 0.010379 0.584E-04 51447.3782 + 101 -154.381869 0.350E-03 0.453156 0.225E-02 0.010378 0.578E-04 52371.8517 + 103 -154.381889 0.343E-03 0.453218 0.221E-02 0.010383 0.568E-04 52568.5036 + 105 -154.381912 0.338E-03 0.453433 0.218E-02 0.010385 0.557E-04 52702.9259 + 107 -154.381989 0.339E-03 0.453975 0.219E-02 0.010396 0.560E-04 54092.0505 + 114 -154.381917 0.321E-03 0.453454 0.208E-02 0.010387 0.529E-04 54199.1310 + 115 -154.381920 0.319E-03 0.453458 0.206E-02 0.010388 0.524E-04 54292.7494 + 116 -154.381895 0.317E-03 0.453267 0.205E-02 0.010384 0.521E-04 54294.3527 + 117 -154.381956 0.320E-03 0.453644 0.207E-02 0.010395 0.527E-04 54392.6976 + 118 -154.381934 0.318E-03 0.453487 0.205E-02 0.010392 0.523E-04 54677.8305 + 119 -154.381964 0.314E-03 0.453692 0.202E-02 0.010396 0.516E-04 54945.3770 + 120 -154.381944 0.312E-03 0.453554 0.201E-02 0.010393 0.513E-04 55212.5705 + 122 -154.381932 0.307E-03 0.453503 0.198E-02 0.010391 0.505E-04 55377.8729 + 123 -154.381945 0.305E-03 0.453638 0.197E-02 0.010392 0.501E-04 56127.8295 + 124 -154.381953 0.302E-03 0.453675 0.196E-02 0.010394 0.497E-04 56200.8980 + 125 -154.381933 0.301E-03 0.453533 0.195E-02 0.010390 0.494E-04 56560.0708 + 126 -154.381964 0.300E-03 0.453756 0.194E-02 0.010395 0.492E-04 56818.9367 + 127 -154.381976 0.298E-03 0.453808 0.193E-02 0.010397 0.489E-04 56839.1525 + 128 -154.381971 0.296E-03 0.453777 0.192E-02 0.010396 0.486E-04 57141.8079 + 129 -154.381936 0.296E-03 0.453553 0.192E-02 0.010391 0.485E-04 57363.6835 + 131 -154.381996 0.296E-03 0.453919 0.192E-02 0.010401 0.486E-04 57553.1091 + 132 -154.382010 0.294E-03 0.454012 0.190E-02 0.010403 0.482E-04 57581.9327 + 133 -154.381996 0.292E-03 0.453933 0.189E-02 0.010400 0.479E-04 57848.9196 + 134 -154.382058 0.297E-03 0.454290 0.191E-02 0.010411 0.489E-04 58117.5311 + 135 -154.382052 0.295E-03 0.454313 0.190E-02 0.010409 0.486E-04 58122.6374 + 136 -154.382096 0.293E-03 0.454626 0.189E-02 0.010415 0.482E-04 58352.3762 + 137 -154.382132 0.293E-03 0.454865 0.189E-02 0.010421 0.481E-04 58709.5909 + 138 -154.382131 0.291E-03 0.454869 0.188E-02 0.010420 0.478E-04 58986.1375 + 139 -154.382113 0.290E-03 0.454765 0.187E-02 0.010417 0.476E-04 59268.6448 + 142 -154.382170 0.285E-03 0.455112 0.184E-02 0.010428 0.468E-04 59475.6932 + 143 -154.382150 0.284E-03 0.454998 0.183E-02 0.010424 0.466E-04 60644.4816 + 148 -154.382110 0.275E-03 0.454728 0.178E-02 0.010417 0.451E-04 60682.4651 + 149 -154.382112 0.273E-03 0.454747 0.177E-02 0.010418 0.448E-04 61072.5576 + 151 -154.382081 0.271E-03 0.454594 0.175E-02 0.010411 0.445E-04 61156.3990 + 152 -154.382048 0.271E-03 0.454425 0.175E-02 0.010405 0.446E-04 61488.2455 + 153 -154.382023 0.271E-03 0.454258 0.175E-02 0.010402 0.445E-04 61948.9865 + 154 -154.382039 0.269E-03 0.454388 0.174E-02 0.010404 0.442E-04 62008.8273 + 155 -154.382046 0.268E-03 0.454396 0.173E-02 0.010405 0.440E-04 62649.7637 + 157 -154.382074 0.265E-03 0.454513 0.171E-02 0.010411 0.437E-04 62710.5424 + 158 -154.382073 0.264E-03 0.454494 0.170E-02 0.010411 0.434E-04 62881.1201 + 159 -154.382092 0.263E-03 0.454668 0.170E-02 0.010413 0.432E-04 63113.0207 + 160 -154.382058 0.264E-03 0.454465 0.171E-02 0.010407 0.433E-04 63241.6691 + 161 -154.382075 0.263E-03 0.454593 0.170E-02 0.010409 0.431E-04 63325.9888 + 162 -154.382064 0.262E-03 0.454499 0.169E-02 0.010408 0.429E-04 63478.3250 + 163 -154.382079 0.261E-03 0.454569 0.169E-02 0.010410 0.427E-04 64974.2456 + 170 -154.382156 0.260E-03 0.455066 0.169E-02 0.010422 0.426E-04 65088.0928 + 171 -154.382143 0.259E-03 0.454978 0.168E-02 0.010420 0.424E-04 65382.3806 + 172 -154.382135 0.258E-03 0.454942 0.167E-02 0.010419 0.421E-04 65560.4045 + 173 -154.382121 0.257E-03 0.454859 0.166E-02 0.010417 0.420E-04 65760.2806 + 174 -154.382117 0.255E-03 0.454826 0.165E-02 0.010416 0.416E-04 65870.6616 + 175 -154.382091 0.254E-03 0.454689 0.165E-02 0.010411 0.416E-04 66777.4902 + 179 -154.382128 0.251E-03 0.454929 0.162E-02 0.010417 0.412E-04 66817.6885 + 181 -154.382149 0.249E-03 0.455011 0.160E-02 0.010421 0.409E-04 67026.9130 + 182 -154.382167 0.248E-03 0.455122 0.160E-02 0.010425 0.408E-04 67186.3368 + 183 -154.382181 0.247E-03 0.455243 0.159E-02 0.010426 0.406E-04 67200.8385 + 184 -154.382188 0.246E-03 0.455236 0.158E-02 0.010428 0.405E-04 67373.1092 + 185 -154.382186 0.245E-03 0.455247 0.157E-02 0.010428 0.403E-04 67424.2823 + 186 -154.382180 0.243E-03 0.455188 0.157E-02 0.010427 0.401E-04 67641.8148 + 188 -154.382163 0.242E-03 0.455064 0.156E-02 0.010425 0.398E-04 67839.0444 + 189 -154.382162 0.241E-03 0.455042 0.155E-02 0.010425 0.396E-04 67964.8829 + 190 -154.382160 0.239E-03 0.455045 0.154E-02 0.010424 0.394E-04 68236.6164 + 191 -154.382159 0.238E-03 0.455054 0.153E-02 0.010424 0.392E-04 68342.2478 + 192 -154.382159 0.237E-03 0.455059 0.153E-02 0.010423 0.390E-04 68595.8958 + 193 -154.382161 0.236E-03 0.455056 0.152E-02 0.010424 0.388E-04 68802.0568 + 194 -154.382139 0.236E-03 0.454895 0.152E-02 0.010421 0.388E-04 68985.2011 + 195 -154.382102 0.238E-03 0.454653 0.153E-02 0.010415 0.390E-04 69185.3219 + 197 -154.382121 0.238E-03 0.454788 0.154E-02 0.010418 0.389E-04 69274.7275 + 198 -154.382131 0.237E-03 0.454840 0.153E-02 0.010419 0.387E-04 69478.0933 + 199 -154.382117 0.236E-03 0.454744 0.153E-02 0.010417 0.386E-04 69574.4310 + 201 -154.382086 0.232E-03 0.454515 0.150E-02 0.010413 0.380E-04 69789.8014 + 202 -154.382088 0.231E-03 0.454566 0.150E-02 0.010413 0.378E-04 69955.5738 + 203 -154.382114 0.231E-03 0.454699 0.149E-02 0.010417 0.379E-04 70229.4711 + 205 -154.382113 0.230E-03 0.454664 0.148E-02 0.010418 0.377E-04 70364.7011 + 206 -154.382103 0.229E-03 0.454588 0.148E-02 0.010417 0.376E-04 71871.8016 + 212 -154.382091 0.223E-03 0.454565 0.144E-02 0.010414 0.366E-04 72358.9135 + 214 -154.382071 0.222E-03 0.454471 0.143E-02 0.010410 0.364E-04 72588.1019 + 223 -154.382008 0.217E-03 0.454043 0.140E-02 0.010400 0.357E-04 72620.8902 + 224 -154.382015 0.216E-03 0.454088 0.139E-02 0.010401 0.355E-04 73036.8576 + 226 -154.382007 0.214E-03 0.454029 0.138E-02 0.010400 0.353E-04 73055.2041 + 227 -154.382012 0.213E-03 0.454043 0.137E-02 0.010401 0.351E-04 73222.6751 + 228 -154.382006 0.213E-03 0.454030 0.137E-02 0.010400 0.350E-04 73531.7512 + 229 -154.382012 0.212E-03 0.454055 0.136E-02 0.010401 0.348E-04 73601.4069 + 230 -154.382018 0.211E-03 0.454061 0.136E-02 0.010403 0.347E-04 73776.8370 + 231 -154.382027 0.210E-03 0.454100 0.135E-02 0.010405 0.346E-04 74047.7012 + 232 -154.382013 0.210E-03 0.454002 0.135E-02 0.010403 0.346E-04 74118.6304 + 234 -154.381979 0.209E-03 0.453769 0.135E-02 0.010398 0.344E-04 74498.6229 + 235 -154.381978 0.208E-03 0.453766 0.134E-02 0.010397 0.343E-04 74579.5370 + 236 -154.382000 0.211E-03 0.453917 0.135E-02 0.010401 0.347E-04 74646.6697 + 238 -154.381991 0.209E-03 0.453868 0.134E-02 0.010399 0.345E-04 74650.3077 + 239 -154.381997 0.209E-03 0.453896 0.134E-02 0.010400 0.343E-04 74963.1077 + 241 -154.381977 0.208E-03 0.453784 0.133E-02 0.010397 0.342E-04 75014.3168 + 242 -154.381966 0.207E-03 0.453710 0.133E-02 0.010395 0.341E-04 75226.3078 + 243 -154.381963 0.206E-03 0.453679 0.133E-02 0.010395 0.340E-04 75229.9361 + 244 -154.381951 0.206E-03 0.453611 0.132E-02 0.010393 0.339E-04 75555.5290 + 245 -154.381951 0.205E-03 0.453658 0.132E-02 0.010392 0.337E-04 75710.0386 + 247 -154.381936 0.202E-03 0.453550 0.130E-02 0.010390 0.332E-04 75819.5908 + 248 -154.381934 0.201E-03 0.453540 0.129E-02 0.010389 0.331E-04 75909.4270 + 250 -154.381954 0.200E-03 0.453720 0.129E-02 0.010392 0.329E-04 75965.3997 + 251 -154.381946 0.199E-03 0.453662 0.128E-02 0.010390 0.328E-04 76297.6293 + 252 -154.381941 0.199E-03 0.453640 0.128E-02 0.010389 0.327E-04 77886.2736 + 254 -154.381939 0.199E-03 0.453643 0.128E-02 0.010389 0.327E-04 78158.7474 + 264 -154.381956 0.193E-03 0.453724 0.124E-02 0.010392 0.318E-04 78242.6249 + 266 -154.381970 0.192E-03 0.453786 0.123E-02 0.010395 0.316E-04 78610.7039 + 268 -154.381979 0.192E-03 0.453836 0.123E-02 0.010397 0.316E-04 78909.7828 + 270 -154.381972 0.190E-03 0.453768 0.123E-02 0.010396 0.313E-04 78964.7227 + 271 -154.381990 0.191E-03 0.453871 0.123E-02 0.010399 0.314E-04 79031.7734 + 272 -154.382002 0.190E-03 0.453949 0.122E-02 0.010401 0.313E-04 79921.5423 + 279 -154.382011 0.186E-03 0.453991 0.120E-02 0.010403 0.308E-04 79932.6464 + 280 -154.382005 0.185E-03 0.453960 0.119E-02 0.010402 0.306E-04 80008.2526 + 281 -154.381991 0.185E-03 0.453875 0.119E-02 0.010400 0.305E-04 80225.2146 + 283 -154.382003 0.187E-03 0.453973 0.120E-02 0.010401 0.308E-04 81157.4239 + 286 -154.382005 0.186E-03 0.453980 0.119E-02 0.010402 0.306E-04 81800.9832 + 296 -154.381954 0.181E-03 0.453569 0.117E-02 0.010396 0.299E-04 81888.1618 + 297 -154.381968 0.181E-03 0.453641 0.117E-02 0.010398 0.299E-04 82044.6871 + 298 -154.381966 0.181E-03 0.453624 0.116E-02 0.010398 0.298E-04 82190.1517 + 299 -154.381977 0.180E-03 0.453682 0.116E-02 0.010400 0.297E-04 82399.0687 + 300 -154.381973 0.179E-03 0.453660 0.115E-02 0.010399 0.296E-04 83226.6526 + 308 -154.381929 0.177E-03 0.453339 0.114E-02 0.010393 0.291E-04 83401.9001 + 309 -154.381915 0.177E-03 0.453246 0.114E-02 0.010391 0.291E-04 83421.0620 + 310 -154.381923 0.176E-03 0.453279 0.113E-02 0.010392 0.290E-04 83550.9407 + 311 -154.381937 0.176E-03 0.453365 0.113E-02 0.010394 0.290E-04 83661.1067 + 312 -154.381938 0.176E-03 0.453389 0.113E-02 0.010394 0.289E-04 83852.6277 + 313 -154.381942 0.175E-03 0.453394 0.113E-02 0.010396 0.289E-04 84059.1316 + 314 -154.381948 0.175E-03 0.453434 0.112E-02 0.010396 0.288E-04 84098.9945 + 316 -154.381971 0.174E-03 0.453541 0.112E-02 0.010401 0.287E-04 84485.7188 + 317 -154.381981 0.173E-03 0.453610 0.111E-02 0.010402 0.286E-04 84544.8945 + 319 -154.381991 0.173E-03 0.453646 0.111E-02 0.010405 0.286E-04 84586.5260 + 320 -154.382000 0.172E-03 0.453694 0.111E-02 0.010407 0.285E-04 84712.6954 + 322 -154.382020 0.172E-03 0.453811 0.110E-02 0.010410 0.285E-04 84917.7375 + 323 -154.382035 0.172E-03 0.453872 0.110E-02 0.010413 0.286E-04 85152.3269 + 325 -154.382026 0.172E-03 0.453808 0.110E-02 0.010412 0.285E-04 85229.1061 + 328 -154.382030 0.171E-03 0.453828 0.109E-02 0.010413 0.283E-04 85421.4657 + 329 -154.382024 0.170E-03 0.453779 0.109E-02 0.010412 0.283E-04 85613.9019 + 330 -154.382042 0.171E-03 0.453901 0.110E-02 0.010415 0.284E-04 85633.4381 + 331 -154.382051 0.171E-03 0.453953 0.109E-02 0.010416 0.284E-04 85789.8649 + 332 -154.382049 0.171E-03 0.453943 0.109E-02 0.010416 0.283E-04 85837.7602 + 333 -154.382067 0.171E-03 0.454036 0.109E-02 0.010419 0.284E-04 85918.2211 + 335 -154.382079 0.170E-03 0.454105 0.109E-02 0.010421 0.283E-04 86121.1977 + 338 -154.382074 0.169E-03 0.454068 0.108E-02 0.010421 0.281E-04 86270.1319 + 340 -154.382057 0.169E-03 0.453981 0.108E-02 0.010418 0.280E-04 86420.5870 + 342 -154.382053 0.168E-03 0.453947 0.107E-02 0.010417 0.279E-04 86569.3898 + 343 -154.382066 0.168E-03 0.454028 0.107E-02 0.010419 0.279E-04 86628.9566 + 344 -154.382068 0.168E-03 0.454035 0.107E-02 0.010420 0.278E-04 86832.8162 + 346 -154.382079 0.167E-03 0.454094 0.107E-02 0.010422 0.278E-04 87016.5021 + 347 -154.382080 0.167E-03 0.454091 0.106E-02 0.010422 0.277E-04 87256.6680 + 350 -154.382074 0.167E-03 0.454018 0.107E-02 0.010422 0.277E-04 87506.3914 + 351 -154.382063 0.167E-03 0.453934 0.107E-02 0.010420 0.277E-04 88443.2102 + 357 -154.382079 0.166E-03 0.454046 0.106E-02 0.010423 0.274E-04 88570.1410 + 360 -154.382088 0.165E-03 0.454100 0.106E-02 0.010425 0.272E-04 89723.3834 + 374 -154.382101 0.163E-03 0.454190 0.105E-02 0.010426 0.268E-04 89827.1329 + 375 -154.382093 0.162E-03 0.454154 0.105E-02 0.010425 0.267E-04 90088.3022 + 378 -154.382089 0.161E-03 0.454140 0.104E-02 0.010424 0.265E-04 90479.0519 + 381 -154.382082 0.160E-03 0.454076 0.103E-02 0.010423 0.263E-04 90558.5259 + 382 -154.382076 0.160E-03 0.454037 0.103E-02 0.010422 0.263E-04 90716.6343 + 384 -154.382072 0.159E-03 0.454030 0.102E-02 0.010421 0.262E-04 90740.6552 + 385 -154.382073 0.159E-03 0.454035 0.102E-02 0.010421 0.261E-04 90859.4403 + 386 -154.382076 0.158E-03 0.454051 0.102E-02 0.010422 0.261E-04 91027.8811 + 387 -154.382068 0.158E-03 0.453997 0.102E-02 0.010420 0.260E-04 91086.0716 + 388 -154.382089 0.158E-03 0.454163 0.101E-02 0.010423 0.260E-04 91266.6364 + 389 -154.382084 0.157E-03 0.454135 0.101E-02 0.010422 0.259E-04 92589.4992 + 399 -154.382082 0.156E-03 0.454090 0.100E-02 0.010422 0.257E-04 93701.0638 + 409 -154.382071 0.153E-03 0.454043 0.980E-03 0.010420 0.252E-04 93841.2743 + 413 -154.382073 0.151E-03 0.454047 0.972E-03 0.010420 0.250E-04 94656.5126 + 427 -154.382077 0.148E-03 0.454045 0.950E-03 0.010421 0.244E-04 95971.4222 + 430 -154.382084 0.147E-03 0.454089 0.947E-03 0.010423 0.243E-04 96427.0977 + 448 -154.382109 0.144E-03 0.454275 0.927E-03 0.010426 0.238E-04 96443.3892 + 449 -154.382112 0.144E-03 0.454295 0.925E-03 0.010427 0.237E-04 96545.8354 + 450 -154.382110 0.144E-03 0.454255 0.924E-03 0.010427 0.237E-04 96693.0885 + 452 -154.382100 0.143E-03 0.454185 0.921E-03 0.010425 0.236E-04 96712.4967 + 453 -154.382096 0.143E-03 0.454160 0.920E-03 0.010425 0.236E-04 97410.5936 + 461 -154.382064 0.143E-03 0.453936 0.919E-03 0.010420 0.235E-04 97470.4151 + 462 -154.382064 0.142E-03 0.453930 0.917E-03 0.010420 0.234E-04 97603.0236 + 467 -154.382061 0.141E-03 0.453902 0.911E-03 0.010420 0.233E-04 97711.2402 + 469 -154.382063 0.141E-03 0.453919 0.907E-03 0.010420 0.232E-04 97768.0052 + 470 -154.382060 0.141E-03 0.453904 0.906E-03 0.010419 0.231E-04 97893.8084 + 471 -154.382058 0.140E-03 0.453889 0.904E-03 0.010419 0.231E-04 98056.4350 + 474 -154.382066 0.140E-03 0.453924 0.902E-03 0.010421 0.231E-04 98233.8981 + 476 -154.382070 0.140E-03 0.453943 0.899E-03 0.010421 0.230E-04 98245.1298 + 477 -154.382069 0.139E-03 0.453935 0.897E-03 0.010421 0.229E-04 98346.7123 + 479 -154.382076 0.139E-03 0.453967 0.896E-03 0.010423 0.230E-04 98489.9031 + 481 -154.382075 0.139E-03 0.453961 0.893E-03 0.010422 0.229E-04 98766.4085 + 483 -154.382079 0.138E-03 0.453989 0.889E-03 0.010423 0.228E-04 98921.1266 + 485 -154.382080 0.138E-03 0.453993 0.886E-03 0.010423 0.227E-04 99122.4522 + 486 -154.382079 0.138E-03 0.453982 0.884E-03 0.010423 0.227E-04 99130.5173 + 487 -154.382078 0.137E-03 0.453963 0.882E-03 0.010423 0.226E-04 99221.7262 + 489 -154.382066 0.137E-03 0.453872 0.882E-03 0.010422 0.226E-04 99359.2848 + 490 -154.382066 0.137E-03 0.453870 0.880E-03 0.010422 0.225E-04 99516.6626 + 491 -154.382065 0.137E-03 0.453863 0.879E-03 0.010422 0.225E-04 99618.6433 + 493 -154.382053 0.136E-03 0.453747 0.872E-03 0.010421 0.225E-04 99974.9419 + 495 -154.382059 0.136E-03 0.453781 0.869E-03 0.010422 0.224E-04 ********** + 497 -154.382054 0.135E-03 0.453732 0.866E-03 0.010421 0.223E-04 ********** + 516 -154.382057 0.133E-03 0.453785 0.849E-03 0.010421 0.219E-04 ********** + 517 -154.382056 0.132E-03 0.453787 0.847E-03 0.010421 0.219E-04 ********** + 528 -154.382039 0.130E-03 0.453692 0.836E-03 0.010418 0.215E-04 ********** +========== ======================= ===================== ===================== =========== + +.. >>>>> [ RES MEM : 100.664722 GB ] [ VIRT MEM : 115.824238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 447402.165253 s ] [ CPU TIME: 8306896.355589 s ] <<<<< .. + +* Number of generators 22176274 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 100.664833 GB ] [ VIRT MEM : 115.824238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 447403.308272 s ] [ CPU TIME: 8306897.443566 s ] <<<<< .. + +* Number of selectors 22176274 +* pt2_n_tasks_max 384 +* Number of tasks 22572360 +* Number of fragmented tasks 13042 +* Number of threads for PT2 11 +* Memory (Gb) 63.68231286101043 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -154.376967 0.216E-02 0.455348 0.138E-01 0.010410 0.348E-03 8552.9785 + 4 -154.377193 0.148E-02 0.455934 0.929E-02 0.010460 0.242E-03 10361.0226 + 5 -154.377893 0.134E-02 0.459542 0.801E-02 0.010595 0.233E-03 11760.2823 + 6 -154.378049 0.111E-02 0.460797 0.663E-02 0.010615 0.191E-03 13190.0133 + 7 -154.377914 0.954E-03 0.460437 0.568E-02 0.010583 0.167E-03 14190.5718 + 8 -154.378045 0.817E-03 0.461307 0.490E-02 0.010602 0.142E-03 15735.5680 + 9 -154.378154 0.700E-03 0.462318 0.432E-02 0.010614 0.119E-03 16823.1286 + 10 -154.378032 0.659E-03 0.461606 0.402E-02 0.010594 0.113E-03 17151.6521 + 11 -154.378330 0.685E-03 0.463330 0.410E-02 0.010645 0.119E-03 17690.8272 + 12 -154.378117 0.679E-03 0.462087 0.402E-02 0.010604 0.120E-03 18631.0817 + 13 -154.377755 0.733E-03 0.460063 0.426E-02 0.010544 0.128E-03 19176.7956 + 14 -154.377567 0.704E-03 0.458536 0.423E-02 0.010521 0.121E-03 20110.7832 + 15 -154.377381 0.681E-03 0.456969 0.425E-02 0.010501 0.114E-03 21087.9020 + 17 -154.377038 0.681E-03 0.454964 0.430E-02 0.010440 0.113E-03 21564.0597 + 18 -154.377150 0.652E-03 0.456034 0.419E-02 0.010451 0.107E-03 22395.5598 + 19 -154.377459 0.722E-03 0.457620 0.446E-02 0.010506 0.121E-03 23471.8559 + 20 -154.377395 0.687E-03 0.457303 0.424E-02 0.010495 0.115E-03 24831.8937 + 22 -154.377384 0.668E-03 0.457531 0.412E-02 0.010488 0.112E-03 25180.9877 + 23 -154.377291 0.645E-03 0.456752 0.401E-02 0.010477 0.107E-03 26054.9290 + 24 -154.377348 0.620E-03 0.456996 0.385E-02 0.010489 0.103E-03 26356.9357 + 25 -154.377257 0.598E-03 0.456588 0.370E-02 0.010469 0.100E-03 26781.3940 + 26 -154.377383 0.589E-03 0.457563 0.369E-02 0.010485 0.975E-04 27001.3220 + 27 -154.377342 0.568E-03 0.457326 0.356E-02 0.010477 0.941E-04 28471.7295 + 28 -154.377136 0.588E-03 0.455917 0.373E-02 0.010445 0.966E-04 28771.2431 + 29 -154.377422 0.636E-03 0.457638 0.399E-02 0.010492 0.105E-03 29851.5209 + 30 -154.377368 0.617E-03 0.457186 0.388E-02 0.010485 0.101E-03 30645.1971 + 31 -154.377311 0.599E-03 0.456971 0.376E-02 0.010473 0.987E-04 32218.9253 + 33 -154.377107 0.585E-03 0.455621 0.368E-02 0.010440 0.961E-04 32250.2160 + 34 -154.377207 0.576E-03 0.456318 0.364E-02 0.010455 0.945E-04 32993.5639 + 35 -154.377112 0.567E-03 0.455616 0.361E-02 0.010441 0.926E-04 33407.7244 + 36 -154.377158 0.553E-03 0.455894 0.352E-02 0.010448 0.903E-04 33916.7988 + 37 -154.377099 0.541E-03 0.455503 0.344E-02 0.010438 0.884E-04 34221.1797 + 38 -154.377056 0.529E-03 0.455170 0.337E-02 0.010432 0.862E-04 34505.2091 + 39 -154.377027 0.516E-03 0.454914 0.329E-02 0.010428 0.840E-04 34877.6628 + 40 -154.377025 0.505E-03 0.454978 0.321E-02 0.010426 0.825E-04 35175.8052 + 41 -154.377119 0.501E-03 0.455615 0.320E-02 0.010440 0.817E-04 35813.2957 + 42 -154.377230 0.502E-03 0.456327 0.320E-02 0.010457 0.817E-04 36656.0518 + 43 -154.377212 0.486E-03 0.456039 0.312E-02 0.010459 0.787E-04 37338.2752 + 44 -154.377170 0.483E-03 0.455802 0.310E-02 0.010450 0.782E-04 37517.3491 + 45 -154.377190 0.472E-03 0.455971 0.303E-02 0.010452 0.765E-04 38164.2906 + 47 -154.377176 0.475E-03 0.455960 0.302E-02 0.010449 0.775E-04 38704.6757 + 48 -154.377134 0.464E-03 0.455725 0.295E-02 0.010442 0.757E-04 39031.6776 + 49 -154.377066 0.460E-03 0.455246 0.293E-02 0.010432 0.749E-04 39498.3094 + 50 -154.376983 0.458E-03 0.454754 0.291E-02 0.010418 0.748E-04 40790.6873 + 54 -154.376957 0.430E-03 0.454588 0.273E-02 0.010415 0.704E-04 41235.0295 + 55 -154.376911 0.425E-03 0.454241 0.271E-02 0.010408 0.694E-04 41478.3390 + 56 -154.376931 0.423E-03 0.454366 0.269E-02 0.010411 0.694E-04 41652.9857 + 58 -154.377001 0.412E-03 0.454878 0.262E-02 0.010422 0.673E-04 42279.8627 + 60 -154.376896 0.405E-03 0.454090 0.260E-02 0.010406 0.660E-04 42550.9500 + 61 -154.376961 0.404E-03 0.454476 0.259E-02 0.010418 0.660E-04 43546.9387 + 64 -154.377087 0.389E-03 0.455068 0.246E-02 0.010442 0.645E-04 43619.5182 + 65 -154.377091 0.383E-03 0.455185 0.242E-02 0.010441 0.636E-04 43821.7776 + 67 -154.377053 0.373E-03 0.454953 0.236E-02 0.010434 0.619E-04 44505.8793 + 69 -154.377021 0.363E-03 0.454860 0.230E-02 0.010428 0.602E-04 44797.9294 + 70 -154.376919 0.372E-03 0.454195 0.236E-02 0.010412 0.615E-04 45371.5451 + 72 -154.376945 0.362E-03 0.454337 0.229E-02 0.010418 0.600E-04 45437.7921 + 73 -154.376888 0.362E-03 0.453983 0.229E-02 0.010408 0.599E-04 45553.3214 + 74 -154.376937 0.350E-03 0.454305 0.222E-02 0.010416 0.578E-04 46174.1697 + 75 -154.376920 0.346E-03 0.454223 0.219E-02 0.010413 0.572E-04 46353.9482 + 76 -154.376967 0.344E-03 0.454514 0.218E-02 0.010420 0.569E-04 47890.0481 + 80 -154.376934 0.330E-03 0.454318 0.208E-02 0.010415 0.545E-04 48468.3015 + 84 -154.377081 0.326E-03 0.455245 0.206E-02 0.010439 0.537E-04 49657.5391 + 87 -154.377006 0.318E-03 0.454718 0.201E-02 0.010428 0.522E-04 49738.9433 + 88 -154.376962 0.317E-03 0.454441 0.201E-02 0.010421 0.521E-04 49820.1865 + 89 -154.376903 0.319E-03 0.454124 0.201E-02 0.010411 0.526E-04 50089.2478 + 90 -154.376852 0.320E-03 0.453774 0.202E-02 0.010403 0.526E-04 50117.0024 + 91 -154.376862 0.316E-03 0.453889 0.200E-02 0.010404 0.520E-04 50487.1855 + 92 -154.376838 0.314E-03 0.453738 0.198E-02 0.010400 0.517E-04 51702.5229 + 97 -154.376770 0.304E-03 0.453305 0.192E-02 0.010388 0.499E-04 52081.1690 + 98 -154.376759 0.301E-03 0.453264 0.190E-02 0.010386 0.494E-04 52283.6531 + 100 -154.376698 0.298E-03 0.452853 0.189E-02 0.010376 0.490E-04 52457.2349 + 101 -154.376675 0.299E-03 0.452680 0.190E-02 0.010373 0.490E-04 52501.9069 + 103 -154.376692 0.296E-03 0.452743 0.188E-02 0.010377 0.484E-04 52856.9203 + 104 -154.376706 0.293E-03 0.452789 0.186E-02 0.010381 0.481E-04 53417.6663 + 105 -154.376758 0.295E-03 0.453060 0.186E-02 0.010390 0.485E-04 53946.6730 + 107 -154.376748 0.291E-03 0.452953 0.184E-02 0.010389 0.480E-04 54091.8997 + 109 -154.376737 0.287E-03 0.452833 0.181E-02 0.010388 0.473E-04 54330.1194 + 110 -154.376690 0.288E-03 0.452536 0.182E-02 0.010381 0.474E-04 54541.3284 + 111 -154.376709 0.286E-03 0.452701 0.181E-02 0.010383 0.471E-04 54858.8644 + 113 -154.376655 0.284E-03 0.452284 0.180E-02 0.010376 0.465E-04 55180.4378 + 114 -154.376607 0.282E-03 0.451920 0.179E-02 0.010370 0.463E-04 55596.9341 + 115 -154.376659 0.284E-03 0.452250 0.180E-02 0.010378 0.466E-04 55729.7130 + 117 -154.376657 0.279E-03 0.452208 0.178E-02 0.010378 0.459E-04 55821.0519 + 118 -154.376648 0.277E-03 0.452158 0.176E-02 0.010377 0.455E-04 55942.9797 + 119 -154.376597 0.280E-03 0.451827 0.178E-02 0.010369 0.458E-04 56128.3648 + 120 -154.376627 0.279E-03 0.452007 0.177E-02 0.010374 0.457E-04 56514.3728 + 121 -154.376647 0.277E-03 0.452076 0.176E-02 0.010379 0.456E-04 56621.4354 + 122 -154.376630 0.276E-03 0.451991 0.175E-02 0.010375 0.453E-04 57955.4464 + 126 -154.376694 0.273E-03 0.452483 0.174E-02 0.010384 0.448E-04 58293.1480 + 127 -154.376716 0.272E-03 0.452584 0.173E-02 0.010389 0.447E-04 58791.0663 + 129 -154.376727 0.268E-03 0.452672 0.171E-02 0.010390 0.440E-04 58809.6570 + 131 -154.376706 0.265E-03 0.452500 0.168E-02 0.010387 0.434E-04 59214.5546 + 133 -154.376751 0.263E-03 0.452731 0.167E-02 0.010395 0.433E-04 59247.6891 + 134 -154.376723 0.265E-03 0.452526 0.168E-02 0.010392 0.434E-04 59600.7351 + 135 -154.376743 0.263E-03 0.452679 0.168E-02 0.010395 0.432E-04 59759.4428 + 136 -154.376719 0.263E-03 0.452547 0.167E-02 0.010390 0.431E-04 59982.3373 + 137 -154.376709 0.261E-03 0.452476 0.166E-02 0.010389 0.428E-04 60524.4167 + 138 -154.376698 0.259E-03 0.452390 0.165E-02 0.010388 0.425E-04 60651.5250 + 139 -154.376702 0.257E-03 0.452387 0.164E-02 0.010389 0.422E-04 60927.3654 + 141 -154.376644 0.259E-03 0.451970 0.165E-02 0.010381 0.424E-04 61094.1359 + 142 -154.376651 0.257E-03 0.452023 0.164E-02 0.010382 0.421E-04 61279.7885 + 143 -154.376669 0.256E-03 0.452093 0.163E-02 0.010386 0.420E-04 61492.2959 + 144 -154.376664 0.254E-03 0.452035 0.162E-02 0.010386 0.417E-04 61738.5120 + 145 -154.376666 0.252E-03 0.452010 0.161E-02 0.010387 0.414E-04 61823.8483 + 146 -154.376672 0.251E-03 0.452060 0.160E-02 0.010388 0.412E-04 62066.3148 + 147 -154.376670 0.249E-03 0.452133 0.159E-02 0.010386 0.409E-04 62279.5059 + 148 -154.376664 0.247E-03 0.452099 0.158E-02 0.010385 0.406E-04 62456.7988 + 149 -154.376670 0.245E-03 0.452121 0.157E-02 0.010386 0.401E-04 62821.6620 + 150 -154.376669 0.243E-03 0.452106 0.156E-02 0.010387 0.399E-04 64152.2468 + 155 -154.376684 0.239E-03 0.452152 0.153E-02 0.010391 0.392E-04 64269.1455 + 156 -154.376699 0.238E-03 0.452279 0.153E-02 0.010392 0.390E-04 65983.5562 + 158 -154.376710 0.235E-03 0.452373 0.150E-02 0.010394 0.384E-04 66298.4788 + 167 -154.376713 0.230E-03 0.452411 0.147E-02 0.010394 0.374E-04 66418.9238 + 168 -154.376741 0.228E-03 0.452649 0.146E-02 0.010397 0.372E-04 66501.4902 + 169 -154.376738 0.226E-03 0.452623 0.145E-02 0.010397 0.370E-04 66738.4422 + 170 -154.376724 0.226E-03 0.452528 0.145E-02 0.010394 0.369E-04 67060.3904 + 171 -154.376716 0.224E-03 0.452466 0.144E-02 0.010393 0.366E-04 67210.1739 + 172 -154.376694 0.224E-03 0.452283 0.144E-02 0.010390 0.366E-04 67629.1059 + 174 -154.376686 0.223E-03 0.452228 0.143E-02 0.010389 0.363E-04 68049.0546 + 175 -154.376697 0.222E-03 0.452262 0.143E-02 0.010392 0.361E-04 68331.9010 + 176 -154.376667 0.222E-03 0.452072 0.143E-02 0.010387 0.363E-04 68354.6655 + 177 -154.376649 0.222E-03 0.451951 0.143E-02 0.010384 0.362E-04 69450.1431 + 184 -154.376535 0.219E-03 0.451201 0.142E-02 0.010366 0.356E-04 69524.6488 + 186 -154.376528 0.217E-03 0.451133 0.141E-02 0.010366 0.353E-04 69647.4391 + 187 -154.376533 0.216E-03 0.451139 0.140E-02 0.010367 0.351E-04 69848.3866 + 188 -154.376540 0.215E-03 0.451129 0.139E-02 0.010369 0.350E-04 70250.1097 + 190 -154.376516 0.215E-03 0.450966 0.139E-02 0.010365 0.349E-04 70587.3432 + 191 -154.376519 0.213E-03 0.450997 0.138E-02 0.010366 0.347E-04 70634.9195 + 192 -154.376506 0.213E-03 0.450890 0.138E-02 0.010364 0.346E-04 70794.2601 + 193 -154.376510 0.212E-03 0.450896 0.137E-02 0.010365 0.344E-04 71333.0711 + 195 -154.376521 0.210E-03 0.450988 0.136E-02 0.010366 0.341E-04 71496.8508 + 197 -154.376521 0.208E-03 0.450999 0.135E-02 0.010366 0.338E-04 73207.9090 + 201 -154.376531 0.204E-03 0.451086 0.132E-02 0.010367 0.331E-04 73356.2749 + 210 -154.376543 0.198E-03 0.451183 0.129E-02 0.010369 0.322E-04 73422.2111 + 212 -154.376487 0.199E-03 0.450853 0.129E-02 0.010359 0.323E-04 73603.6872 + 214 -154.376490 0.197E-03 0.450840 0.128E-02 0.010360 0.321E-04 74466.3224 + 215 -154.376458 0.199E-03 0.450625 0.129E-02 0.010356 0.323E-04 74823.1424 + 220 -154.376415 0.197E-03 0.450329 0.128E-02 0.010349 0.319E-04 74885.7112 + 221 -154.376428 0.196E-03 0.450426 0.128E-02 0.010351 0.318E-04 75069.4482 + 222 -154.376423 0.195E-03 0.450411 0.127E-02 0.010350 0.317E-04 75159.6511 + 223 -154.376423 0.195E-03 0.450419 0.127E-02 0.010350 0.315E-04 75210.6590 + 224 -154.376420 0.194E-03 0.450373 0.126E-02 0.010350 0.314E-04 75514.4389 + 226 -154.376376 0.195E-03 0.450077 0.127E-02 0.010343 0.316E-04 75781.1173 + 227 -154.376357 0.195E-03 0.449962 0.127E-02 0.010340 0.316E-04 75784.9171 + 228 -154.376343 0.195E-03 0.449901 0.127E-02 0.010337 0.316E-04 76184.0141 + 229 -154.376333 0.195E-03 0.449856 0.126E-02 0.010335 0.315E-04 76396.6117 + 230 -154.376309 0.195E-03 0.449694 0.127E-02 0.010331 0.316E-04 76421.0656 + 231 -154.376299 0.195E-03 0.449610 0.127E-02 0.010330 0.315E-04 76678.3348 + 232 -154.376287 0.194E-03 0.449544 0.126E-02 0.010328 0.314E-04 78165.1528 + 244 -154.376313 0.189E-03 0.449770 0.123E-02 0.010331 0.306E-04 78321.6549 + 245 -154.376321 0.189E-03 0.449807 0.123E-02 0.010333 0.305E-04 78455.8674 + 247 -154.376336 0.187E-03 0.449889 0.122E-02 0.010336 0.303E-04 78513.5888 + 248 -154.376322 0.187E-03 0.449792 0.122E-02 0.010334 0.303E-04 78804.5952 + 250 -154.376328 0.186E-03 0.449838 0.121E-02 0.010334 0.300E-04 78874.1924 + 251 -154.376348 0.186E-03 0.449982 0.122E-02 0.010337 0.301E-04 79101.7380 + 252 -154.376341 0.185E-03 0.449947 0.121E-02 0.010336 0.300E-04 79107.7129 + 253 -154.376335 0.185E-03 0.449925 0.121E-02 0.010335 0.299E-04 79214.8323 + 254 -154.376345 0.184E-03 0.449974 0.120E-02 0.010337 0.296E-04 80034.9467 + 259 -154.376323 0.183E-03 0.449829 0.120E-02 0.010334 0.295E-04 80134.9859 + 260 -154.376323 0.182E-03 0.449847 0.119E-02 0.010334 0.294E-04 80285.9192 + 261 -154.376320 0.182E-03 0.449829 0.119E-02 0.010333 0.293E-04 80334.2263 + 262 -154.376329 0.181E-03 0.449893 0.118E-02 0.010334 0.292E-04 80459.8204 + 263 -154.376319 0.181E-03 0.449844 0.118E-02 0.010332 0.292E-04 80699.2623 + 264 -154.376313 0.180E-03 0.449810 0.118E-02 0.010331 0.291E-04 80878.2263 + 265 -154.376314 0.179E-03 0.449815 0.117E-02 0.010331 0.290E-04 80963.3987 + 266 -154.376313 0.179E-03 0.449850 0.117E-02 0.010331 0.289E-04 81148.2442 + 267 -154.376324 0.178E-03 0.449898 0.116E-02 0.010333 0.288E-04 81381.8174 + 268 -154.376326 0.178E-03 0.449945 0.116E-02 0.010332 0.287E-04 81435.1109 + 270 -154.376310 0.177E-03 0.449839 0.115E-02 0.010330 0.286E-04 81728.7896 + 271 -154.376303 0.176E-03 0.449804 0.115E-02 0.010329 0.285E-04 82016.7340 + 272 -154.376288 0.176E-03 0.449671 0.115E-02 0.010327 0.285E-04 82090.7432 + 273 -154.376271 0.177E-03 0.449586 0.115E-02 0.010324 0.285E-04 82176.6004 + 275 -154.376261 0.176E-03 0.449535 0.115E-02 0.010322 0.284E-04 82394.0773 + 276 -154.376250 0.175E-03 0.449480 0.114E-02 0.010320 0.283E-04 82511.5511 + 277 -154.376265 0.175E-03 0.449572 0.114E-02 0.010323 0.283E-04 83290.8598 + 284 -154.376265 0.173E-03 0.449548 0.113E-02 0.010323 0.280E-04 83464.2233 + 286 -154.376243 0.173E-03 0.449408 0.113E-02 0.010320 0.279E-04 83534.8584 + 287 -154.376238 0.172E-03 0.449350 0.113E-02 0.010319 0.278E-04 83728.8814 + 288 -154.376225 0.172E-03 0.449274 0.113E-02 0.010317 0.278E-04 83880.3043 + 289 -154.376235 0.172E-03 0.449346 0.112E-02 0.010319 0.277E-04 83990.4111 + 290 -154.376229 0.171E-03 0.449301 0.112E-02 0.010318 0.277E-04 84027.3722 + 291 -154.376230 0.171E-03 0.449306 0.112E-02 0.010318 0.276E-04 84141.3129 + 292 -154.376228 0.170E-03 0.449281 0.111E-02 0.010318 0.275E-04 84197.0353 + 293 -154.376226 0.170E-03 0.449263 0.111E-02 0.010318 0.274E-04 84565.8532 + 294 -154.376223 0.169E-03 0.449272 0.111E-02 0.010317 0.273E-04 84689.6387 + 297 -154.376240 0.168E-03 0.449360 0.110E-02 0.010320 0.272E-04 85028.8089 + 298 -154.376251 0.168E-03 0.449419 0.110E-02 0.010322 0.272E-04 85780.5500 + 300 -154.376241 0.167E-03 0.449307 0.109E-02 0.010321 0.270E-04 86610.7939 + 310 -154.376195 0.164E-03 0.449035 0.107E-02 0.010314 0.265E-04 87175.2983 + 314 -154.376237 0.165E-03 0.449265 0.107E-02 0.010321 0.267E-04 87267.7433 + 316 -154.376216 0.165E-03 0.449156 0.108E-02 0.010318 0.267E-04 87321.7992 + 317 -154.376217 0.164E-03 0.449137 0.107E-02 0.010318 0.267E-04 87573.7098 + 318 -154.376218 0.164E-03 0.449141 0.107E-02 0.010318 0.266E-04 87602.4445 + 319 -154.376208 0.164E-03 0.449085 0.107E-02 0.010317 0.266E-04 87674.1231 + 320 -154.376211 0.163E-03 0.449085 0.106E-02 0.010318 0.265E-04 87887.0680 + 322 -154.376206 0.162E-03 0.449034 0.105E-02 0.010317 0.262E-04 88083.7811 + 323 -154.376213 0.161E-03 0.449078 0.105E-02 0.010318 0.262E-04 88104.6308 + 324 -154.376212 0.161E-03 0.449057 0.105E-02 0.010318 0.261E-04 88135.6571 + 325 -154.376204 0.161E-03 0.448998 0.105E-02 0.010317 0.260E-04 89600.0220 + 339 -154.376262 0.161E-03 0.449441 0.105E-02 0.010325 0.261E-04 89632.5624 + 340 -154.376255 0.161E-03 0.449422 0.105E-02 0.010324 0.261E-04 89679.0650 + 341 -154.376281 0.162E-03 0.449553 0.105E-02 0.010329 0.265E-04 90173.1420 + 343 -154.376290 0.162E-03 0.449608 0.105E-02 0.010330 0.263E-04 91114.5606 + 350 -154.376302 0.162E-03 0.449722 0.105E-02 0.010332 0.263E-04 91684.9136 + 360 -154.376367 0.160E-03 0.450129 0.103E-02 0.010342 0.260E-04 91837.7802 + 361 -154.376377 0.159E-03 0.450174 0.103E-02 0.010344 0.260E-04 91968.4324 + 363 -154.376376 0.158E-03 0.450180 0.102E-02 0.010344 0.259E-04 92101.8323 + 364 -154.376378 0.158E-03 0.450184 0.102E-02 0.010344 0.258E-04 92246.2174 + 366 -154.376374 0.157E-03 0.450163 0.102E-02 0.010344 0.257E-04 92273.3600 + 367 -154.376365 0.157E-03 0.450101 0.102E-02 0.010342 0.257E-04 92389.5951 + 368 -154.376377 0.157E-03 0.450174 0.102E-02 0.010344 0.257E-04 92508.0110 + 369 -154.376379 0.157E-03 0.450195 0.101E-02 0.010344 0.256E-04 92554.9290 + 370 -154.376371 0.157E-03 0.450153 0.101E-02 0.010343 0.256E-04 92713.0967 + 371 -154.376375 0.156E-03 0.450190 0.101E-02 0.010343 0.255E-04 92836.2233 + 372 -154.376388 0.156E-03 0.450269 0.101E-02 0.010346 0.255E-04 93030.1042 + 373 -154.376389 0.156E-03 0.450293 0.101E-02 0.010345 0.255E-04 93133.4182 + 374 -154.376395 0.156E-03 0.450337 0.101E-02 0.010346 0.254E-04 93906.6096 + 377 -154.376386 0.155E-03 0.450287 0.100E-02 0.010345 0.252E-04 94589.4158 + 382 -154.376366 0.153E-03 0.450146 0.993E-03 0.010342 0.249E-04 94683.3769 + 384 -154.376368 0.152E-03 0.450162 0.989E-03 0.010342 0.248E-04 94985.0444 + 388 -154.376381 0.153E-03 0.450258 0.991E-03 0.010344 0.248E-04 95001.9381 + 390 -154.376367 0.152E-03 0.450154 0.989E-03 0.010342 0.248E-04 95171.5723 + 392 -154.376379 0.152E-03 0.450207 0.984E-03 0.010344 0.247E-04 95173.5888 + 393 -154.376385 0.151E-03 0.450242 0.983E-03 0.010345 0.247E-04 95649.3203 + 395 -154.376397 0.151E-03 0.450311 0.980E-03 0.010347 0.246E-04 95669.6878 + 397 -154.376411 0.151E-03 0.450401 0.977E-03 0.010349 0.245E-04 96056.3983 + 402 -154.376367 0.150E-03 0.450127 0.974E-03 0.010342 0.245E-04 96137.6849 + 403 -154.376373 0.150E-03 0.450168 0.973E-03 0.010343 0.245E-04 96281.0855 + 404 -154.376375 0.150E-03 0.450180 0.970E-03 0.010344 0.244E-04 96365.5452 + 405 -154.376390 0.150E-03 0.450265 0.967E-03 0.010346 0.245E-04 96598.4090 + 407 -154.376390 0.149E-03 0.450261 0.963E-03 0.010347 0.244E-04 96744.1753 + 410 -154.376388 0.148E-03 0.450244 0.956E-03 0.010346 0.242E-04 96878.4281 + 411 -154.376392 0.148E-03 0.450273 0.954E-03 0.010347 0.242E-04 96919.0729 + 412 -154.376405 0.148E-03 0.450343 0.955E-03 0.010349 0.242E-04 97137.0730 + 413 -154.376392 0.148E-03 0.450258 0.956E-03 0.010347 0.242E-04 97691.7597 + 420 -154.376406 0.146E-03 0.450333 0.946E-03 0.010350 0.239E-04 97727.7170 + 421 -154.376408 0.146E-03 0.450339 0.943E-03 0.010350 0.239E-04 98085.3100 + 423 -154.376397 0.146E-03 0.450258 0.944E-03 0.010349 0.238E-04 98116.9601 + 425 -154.376394 0.146E-03 0.450232 0.940E-03 0.010349 0.238E-04 98426.2783 + 426 -154.376384 0.146E-03 0.450164 0.940E-03 0.010347 0.238E-04 98588.6366 + 427 -154.376381 0.145E-03 0.450133 0.938E-03 0.010347 0.237E-04 98903.5413 + 433 -154.376398 0.144E-03 0.450257 0.932E-03 0.010349 0.235E-04 98985.2965 + 435 -154.376418 0.144E-03 0.450386 0.932E-03 0.010352 0.235E-04 99064.0051 + 436 -154.376413 0.144E-03 0.450352 0.930E-03 0.010352 0.235E-04 99093.1321 + 437 -154.376420 0.144E-03 0.450399 0.930E-03 0.010353 0.234E-04 99252.4793 + 438 -154.376415 0.143E-03 0.450378 0.928E-03 0.010351 0.234E-04 99256.6703 + 439 -154.376417 0.143E-03 0.450394 0.926E-03 0.010352 0.233E-04 99387.5978 + 440 -154.376424 0.143E-03 0.450439 0.925E-03 0.010353 0.233E-04 99635.0259 + 442 -154.376430 0.142E-03 0.450456 0.921E-03 0.010354 0.232E-04 99701.8609 + 444 -154.376423 0.142E-03 0.450419 0.917E-03 0.010353 0.232E-04 99877.4874 + 446 -154.376422 0.141E-03 0.450430 0.913E-03 0.010353 0.231E-04 ********** + 449 -154.376406 0.141E-03 0.450320 0.910E-03 0.010350 0.230E-04 ********** + 450 -154.376396 0.141E-03 0.450259 0.910E-03 0.010349 0.230E-04 ********** + 451 -154.376392 0.141E-03 0.450233 0.909E-03 0.010348 0.229E-04 ********** + 452 -154.376384 0.140E-03 0.450184 0.908E-03 0.010347 0.229E-04 ********** + 453 -154.376380 0.140E-03 0.450143 0.907E-03 0.010346 0.229E-04 ********** + 454 -154.376383 0.140E-03 0.450152 0.905E-03 0.010347 0.228E-04 ********** + 455 -154.376382 0.140E-03 0.450135 0.903E-03 0.010347 0.228E-04 ********** + 456 -154.376382 0.139E-03 0.450141 0.901E-03 0.010347 0.227E-04 ********** + 459 -154.376387 0.139E-03 0.450201 0.896E-03 0.010347 0.226E-04 ********** + 473 -154.376382 0.137E-03 0.450172 0.884E-03 0.010346 0.223E-04 ********** + 474 -154.376399 0.137E-03 0.450266 0.888E-03 0.010349 0.225E-04 ********** + 475 -154.376392 0.137E-03 0.450223 0.887E-03 0.010348 0.224E-04 ********** + 477 -154.376392 0.137E-03 0.450231 0.883E-03 0.010348 0.223E-04 ********** + 479 -154.376381 0.136E-03 0.450167 0.881E-03 0.010346 0.223E-04 ********** + 481 -154.376365 0.136E-03 0.450079 0.880E-03 0.010343 0.223E-04 ********** + 482 -154.376367 0.136E-03 0.450109 0.879E-03 0.010343 0.223E-04 ********** + 489 -154.376387 0.134E-03 0.450244 0.865E-03 0.010346 0.219E-04 ********** + 491 -154.376384 0.134E-03 0.450241 0.862E-03 0.010346 0.219E-04 ********** + 492 -154.376385 0.133E-03 0.450246 0.860E-03 0.010346 0.218E-04 ********** + 493 -154.376381 0.133E-03 0.450229 0.859E-03 0.010345 0.218E-04 ********** + 494 -154.376394 0.134E-03 0.450308 0.860E-03 0.010347 0.219E-04 ********** + 511 -154.376376 0.131E-03 0.450190 0.842E-03 0.010344 0.213E-04 ********** + 512 -154.376383 0.130E-03 0.450222 0.841E-03 0.010346 0.213E-04 ********** + 530 -154.376376 0.128E-03 0.450151 0.825E-03 0.010345 0.208E-04 ********** + 531 -154.376378 0.127E-03 0.450161 0.823E-03 0.010346 0.208E-04 ********** + 532 -154.376371 0.127E-03 0.450116 0.823E-03 0.010344 0.208E-04 ********** +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.041959480535053E-002 8.476214833882097E-006 + 8.476214833882097E-006 1.034467384583749E-002 + ------- + +.. >>>>> [ RES MEM : 91.679211 GB ] [ VIRT MEM : 100.623116 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 554658.622510 s ] [ CPU TIME: 9488612.423945 s ] <<<<< .. + +* Number of generators 23959841 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.015490 1.000000 + +.. >>>>> [ RES MEM : 91.679241 GB ] [ VIRT MEM : 100.623116 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 554659.775326 s ] [ CPU TIME: 9488613.530337 s ] <<<<< .. + +* Number of selectors 23959841 +* pt2_n_tasks_max 384 + Using 1/c_max^2 weight in selection + # Total weight 1.015490 1.000000 +* Correlation ratio 0.9111819165175831 + +Summary at N_det = 28887958 +----------------------------------- + +# ============ ============================= ============================= + State 1 State 2 +# ============ ============================= ============================= +# E -154.31546672 -154.31029541 +# Excit. (au) 0.00000000 0.00517131 +# Excit. (eV) 0.00000000 0.14071848 +# PT2 -0.06658091 0.00012985 -0.06607637 0.00012715 +# rPT2 -0.06589431 0.00012851 -0.06539983 0.00012585 +# +# E+PT2 -154.38204763 0.00012985 -154.37637179 0.00012715 +# E+rPT2 -154.38136104 0.00012851 -154.37569525 0.00012585 +# Excit. (au) 0.00000000 0.00018363 0.00567584 0.00018174 +# Excit. (eV) 0.00000000 0.00499694 0.15444761 0.00494532 +# ============ ============================= ============================= + + N_det = 28887958 + N_states = 2 + N_cfg = 1012696 + + * State 1 + < S^2 > = 8.301297157705311E-010 + E = -154.315466721739 + Variance = 0.453747573264886 +/- 8.332239902788216E-004 + PT norm = 0.102076416499359 +/- 1.049816274711968E-004 + PT2 = -6.658090703712564E-002 +/- 1.298488388097879E-004 + rPT2 = -6.589431497510888E-002 +/- 1.285098185717610E-004 + E+PT2 = -154.382047628776 +/- 1.298488388097879E-004 + E+rPT2 = -154.381361036714 +/- 1.285098185717610E-004 + + * State 2 + < S^2 > = 2.00000059975724 + E = -154.310295414970 + Variance = 0.450117494023956 +/- 8.215454555982113E-004 + PT norm = 0.101708769758745 +/- 1.020221667393094E-004 + PT2 = -6.607637111357344E-002 +/- 1.271522223199167E-004 + rPT2 = -6.539983119033657E-002 +/- 1.258503415828549E-004 + E+PT2 = -154.376371786084 +/- 1.271522223199167E-004 + E+rPT2 = -154.375695246160 +/- 1.258503415828549E-004 + + ----- + Variational Energy difference (au | eV) + Delta E = 5.171306769284456E-003 0.140718479652880 + ----- + Variational + perturbative Energy difference (au | eV) + Delta E = 5.675842692832070E-003 0.154447606788323 + ----- + Variational + renormalized perturbative Energy difference (au | eV) + Delta E = 5.665790554058886E-003 0.154174074053073 + Energy components + ================= + + State 1 + --------- + + Vnn = 99.4498196070447 + Ven = -557.311265489461 + Vee = 149.266613963845 + Vecp = 0.000000000000000E+000 + T = 154.279365196833 + + State 2 + --------- + + Vnn = 99.4498196070447 + Ven = -557.209131503772 + Vee = 149.216246728359 + Vecp = 0.000000000000000E+000 + T = 154.232769753399 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0757 -154.39159452 + -0.0861 -154.39308051 + -0.0987 -154.39132200 + -0.1139 -154.38973960 + -0.1345 -154.38652529 + -0.1636 -154.38407226 + -0.2068 -154.38233400 + =========== =================== + + State 2 + + =========== =================== =================== =================== + minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) + =========== =================== =================== =================== + -0.0751 -154.38581610 0.00577843 0.15723905 + -0.0859 -154.38552553 0.00755498 0.20558150 + -0.0984 -154.38420571 0.00711629 0.19364420 + -0.1134 -154.38309237 0.00664723 0.18088041 + -0.1335 -154.38042775 0.00609754 0.16592252 + -0.1615 -154.37847528 0.00559698 0.15230166 + -0.2039 -154.37677084 0.00556315 0.15138121 + =========== =================== =================== =================== + +* Number of unique alpha determinants 3851359 +* Number of unique beta determinants 3851359 diff --git a/Notebooks/CBD.nb b/Notebooks/CBD.nb index 8ea575a..be376a1 100644 --- a/Notebooks/CBD.nb +++ b/Notebooks/CBD.nb @@ -10,10 +10,10 @@ NotebookFileLineBreakTest NotebookFileLineBreakTest NotebookDataPosition[ 158, 7] -NotebookDataLength[ 237978, 5767] -NotebookOptionsPosition[ 233174, 5672] -NotebookOutlinePosition[ 233568, 5688] -CellTagsIndexPosition[ 233525, 5685] +NotebookDataLength[ 238240, 5772] +NotebookOptionsPosition[ 233436, 5677] +NotebookOutlinePosition[ 233830, 5693] +CellTagsIndexPosition[ 233787, 5690] WindowFrame->Normal*) (* Beginning of Notebook Content *) @@ -4801,6 +4801,10 @@ Cell[BoxData[ RowBox[{ "\"\\"", ",", "\"\<6-31+G(d)\>\"", ",", "\"\<\>\"", ",", "1.604", ",", "2.121"}], "}"}], ",", "\[IndentingNewLine]", + RowBox[{"{", + RowBox[{ + "\"\<\>\"", ",", "\"\\"", ",", "\"\<\>\"", ",", "1.539", + ",", "1.934"}], "}"}], ",", "\[IndentingNewLine]", RowBox[{"(*", " ", "CCSDTQ", " ", "*)"}], "\[IndentingNewLine]", RowBox[{"{", RowBox[{ @@ -5038,11 +5042,10 @@ Cell[BoxData[ RowBox[{"{", RowBox[{"\"\<\>\"", ",", "\"\\"", ",", RowBox[{"Around", "[", - RowBox[{"0.176", ",", "0.040"}], "]"}], ",", + RowBox[{"0.169", ",", "0.029"}], "]"}], ",", RowBox[{"Around", "[", - RowBox[{"1.659", ",", "0.044"}], "]"}], ",", "\"\<\>\""}], - RowBox[{"(*", "567286", "*)"}], "}"}]}], "\[IndentingNewLine]", "}"}]}], - ";"}]], "Input", + RowBox[{"1.630", ",", "0.045"}], "]"}], ",", "\"\<\>\""}], "}"}]}], + "\[IndentingNewLine]", "}"}]}], ";"}]], "Input", CellChangeTimes->{{3.819646448046678*^9, 3.819646463831727*^9}, { 3.819646500151936*^9, 3.81964650448241*^9}, {3.819907670630348*^9, 3.819907680355007*^9}, {3.819962436524386*^9, 3.819962471830098*^9}, { @@ -5086,8 +5089,10 @@ Cell[BoxData[ 3.8256748573917227`*^9, 3.825674861641438*^9}, {3.825674943622177*^9, 3.825674950484906*^9}, {3.825752246872456*^9, 3.82575227566343*^9}, { 3.8257584292108192`*^9, 3.8257584614289618`*^9}, {3.8257584997186613`*^9, - 3.8257585004026318`*^9}}, - CellLabel->"In[5]:=",ExpressionUUID->"0fe9f196-cce7-4233-9666-614981e2b593"] + 3.8257585004026318`*^9}, {3.8260056639871597`*^9, 3.826005675991169*^9}, { + 3.8260058590826197`*^9, 3.82600586330814*^9}, {3.826006057615621*^9, + 3.826006078515778*^9}},ExpressionUUID->"0fe9f196-cce7-4233-9666-\ +614981e2b593"] }, Open ]], Cell[CellGroupData[{ @@ -5746,25 +5751,25 @@ Cell[190203, 4722, 480, 12, 196, "Text",ExpressionUUID->"c1f07e0a-8d48-41b9-a295 }, Closed]], Cell[CellGroupData[{ Cell[190720, 4739, 152, 3, 38, "Subsection",ExpressionUUID->"0b0b3775-588f-4d6e-8521-a48a2543bc88"], -Cell[190875, 4744, 15491, 345, 1501, "Input",ExpressionUUID->"0fe9f196-cce7-4233-9666-614981e2b593"] +Cell[190875, 4744, 15753, 350, 1522, "Input",ExpressionUUID->"0fe9f196-cce7-4233-9666-614981e2b593"] }, Open ]], Cell[CellGroupData[{ -Cell[206403, 5094, 271, 4, 54, "Subsection",ExpressionUUID->"29d9a581-07ec-4f13-a8a0-7566f2d2f79d"], +Cell[206665, 5099, 271, 4, 54, "Subsection",ExpressionUUID->"29d9a581-07ec-4f13-a8a0-7566f2d2f79d"], Cell[CellGroupData[{ -Cell[206699, 5102, 3156, 50, 56, "Input",ExpressionUUID->"a64c1c75-5181-46a3-916b-6c0d8d53cd2a"], -Cell[209858, 5154, 13306, 291, 966, "Output",ExpressionUUID->"e2124d33-2d89-4e1c-8d3a-3faa59b02399"] +Cell[206961, 5107, 3156, 50, 56, "Input",ExpressionUUID->"a64c1c75-5181-46a3-916b-6c0d8d53cd2a"], +Cell[210120, 5159, 13306, 291, 966, "Output",ExpressionUUID->"e2124d33-2d89-4e1c-8d3a-3faa59b02399"] }, Open ]], -Cell[223179, 5448, 147, 3, 52, "Input",ExpressionUUID->"91058d2c-e268-4c8b-8ff4-d01b8a02c12e"] +Cell[223441, 5453, 147, 3, 52, "Input",ExpressionUUID->"91058d2c-e268-4c8b-8ff4-d01b8a02c12e"] }, Open ]] }, Open ]], Cell[CellGroupData[{ -Cell[223375, 5457, 164, 3, 67, "Section",ExpressionUUID->"5e574607-3b56-4320-867c-484c37c5330b"], +Cell[223637, 5462, 164, 3, 67, "Section",ExpressionUUID->"5e574607-3b56-4320-867c-484c37c5330b"], Cell[CellGroupData[{ -Cell[223564, 5464, 152, 3, 54, "Subsection",ExpressionUUID->"1c76f8e7-0977-47de-b4f9-95febd6ffe98"], -Cell[223719, 5469, 2921, 65, 241, "Input",ExpressionUUID->"1606e71a-fdd3-4bff-84a4-4cf2d64faef5"], +Cell[223826, 5469, 152, 3, 54, "Subsection",ExpressionUUID->"1c76f8e7-0977-47de-b4f9-95febd6ffe98"], +Cell[223981, 5474, 2921, 65, 241, "Input",ExpressionUUID->"1606e71a-fdd3-4bff-84a4-4cf2d64faef5"], Cell[CellGroupData[{ -Cell[226665, 5538, 3030, 47, 52, "Input",ExpressionUUID->"4b815da6-1ca4-49fb-9f5e-99820f6623b2"], -Cell[229698, 5587, 3424, 79, 200, "Output",ExpressionUUID->"37fab670-976c-41e6-a633-c9de5012fcd2"] +Cell[226927, 5543, 3030, 47, 52, "Input",ExpressionUUID->"4b815da6-1ca4-49fb-9f5e-99820f6623b2"], +Cell[229960, 5592, 3424, 79, 200, "Output",ExpressionUUID->"37fab670-976c-41e6-a633-c9de5012fcd2"] }, Open ]] }, Open ]] }, Open ]]