Date: 15/02/2021 08:43:02 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : CBD_D2h Task server running : tcp://172.28.1.32:41279 .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017418 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.028700 s ] [ CPU TIME: 0.030100 s ] <<<<< .. .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017418 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.033462 s ] [ CPU TIME: 0.030671 s ] <<<<< .. * mo_label Natural * Number of determinants 1 * Dimension of the psi arrays 100000 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.077806 s ] [ CPU TIME: 1.961014 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.083419 s ] [ CPU TIME: 2.269975 s ] <<<<< .. .. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.084036 s ] [ CPU TIME: 2.304241 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.087438 s ] [ CPU TIME: 2.491679 s ] <<<<< .. * mo_num 276 Read mo_coef * N_int 5 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024326 GB ] [ VIRT MEM : 4.928967 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.261767 s ] [ CPU TIME: 8.277896 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024326 GB ] [ VIRT MEM : 4.928967 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.262370 s ] [ CPU TIME: 8.318291 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.031925 GB ] [ VIRT MEM : 4.936424 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.288610 s ] [ CPU TIME: 9.976217 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.031925 GB ] [ VIRT MEM : 4.936424 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.290983 s ] [ CPU TIME: 10.133445 s ] <<<<< .. MO map initialized: 730632651 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.037422 GB ] [ VIRT MEM : 4.975079 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.330314 s ] [ CPU TIME: 12.743598 s ] <<<<< .. AO map initialized : 1318950480 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.046925 GB ] [ VIRT MEM : 4.981384 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.384007 s ] [ CPU TIME: 16.300456 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.046982 GB ] [ VIRT MEM : 4.981384 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.418488 s ] [ CPU TIME: 18.627237 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.046997 GB ] [ VIRT MEM : 4.981384 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.425514 s ] [ CPU TIME: 18.982745 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.047119 GB ] [ VIRT MEM : 4.981384 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.448939 s ] [ CPU TIME: 20.441352 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.047363 GB ] [ VIRT MEM : 4.981384 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.455111 s ] [ CPU TIME: 20.842975 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.047363 GB ] [ VIRT MEM : 4.981384 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.455847 s ] [ CPU TIME: 20.892860 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.048847 GB ] [ VIRT MEM : 5.208061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.732418 s ] [ CPU TIME: 36.588113 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.049023 GB ] [ VIRT MEM : 5.208061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.747411 s ] [ CPU TIME: 37.583223 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.049042 GB ] [ VIRT MEM : 5.208061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.762717 s ] [ CPU TIME: 38.605335 s ] <<<<< .. .. >>>>> [ RES MEM : 0.049046 GB ] [ VIRT MEM : 5.208061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.783794 s ] [ CPU TIME: 40.012952 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 -0.782486 -0.672080 0.000000 C 6.000000 0.782486 -0.672080 0.000000 C 6.000000 -0.782486 0.672080 0.000000 C 6.000000 0.782486 0.672080 0.000000 H 1.000000 -1.542278 -1.434041 0.000000 H 1.000000 1.542278 -1.434041 0.000000 H 1.000000 -1.542278 1.434041 0.000000 H 1.000000 1.542278 1.434041 0.000000 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 7839.16673469543 MB Number of AO integrals : 649659961 cpu time : 8013.58630700000 s wall time : 128.147578001022 s ( x 62.5340442012573 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 6.650829 GB ] [ VIRT MEM : 13.301067 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.606424 s ] [ CPU TIME: 8034.563314 s ] <<<<< .. Buffers : 527.9827 MB / core 20.93750 % in 145.135946989059 s 13649.5410957336 MB 36.56250 % in 256.674025058746 s 13707.1370162964 MB 65.93750 % in 362.524712085724 s 13707.1572532654 MB 90.62500 % in 453.059197902679 s 13707.1572341919 MB Molecular integrals provided: Size of MO map 13707.1572341919 MB Number of MO integrals: 730632647 cpu time : 32720.1629400000 s wall time : 495.320844888687 s ( x 66.0585220219294 ) .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 24.391106 GB ] [ VIRT MEM : 31.974449 GB ] <<<<< .. .. >>>>> [ WALL TIME: 643.013996 s ] [ CPU TIME: 40850.309013 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 24.391106 GB ] [ VIRT MEM : 31.974449 GB ] <<<<< .. .. >>>>> [ WALL TIME: 643.053476 s ] [ CPU TIME: 40850.310008 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 24.393024 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< .. .. >>>>> [ WALL TIME: 643.221603 s ] [ CPU TIME: 40861.811857 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 24.393024 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< .. .. >>>>> [ WALL TIME: 643.222520 s ] [ CPU TIME: 40861.876661 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 24.393024 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< .. .. >>>>> [ WALL TIME: 643.246452 s ] [ CPU TIME: 40863.558792 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 24.393024 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< .. .. >>>>> [ WALL TIME: 643.257062 s ] [ CPU TIME: 40864.300234 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 24.393211 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< .. .. >>>>> [ WALL TIME: 643.350401 s ] [ CPU TIME: 40870.910171 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 24.393211 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< .. .. >>>>> [ WALL TIME: 643.351881 s ] [ CPU TIME: 40871.014869 s ] <<<<< .. !!!!!!!! WARNING !!!!!!!!! Within the 1 determinants selected and the 4 states requested We did not find any state 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 .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 24.393211 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< .. .. >>>>> [ WALL TIME: 643.353139 s ] [ CPU TIME: 40871.096977 s ] <<<<< .. .. >>>>> [ RES MEM : 24.393211 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< .. .. >>>>> [ WALL TIME: 643.353412 s ] [ CPU TIME: 40871.116756 s ] <<<<< .. * Nuclear repulsion energy 98.83857163661575 .. >>>>> [ RES MEM : 24.393211 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< .. .. >>>>> [ WALL TIME: 643.353689 s ] [ CPU TIME: 40871.136552 s ] <<<<< .. * Energy of state 1 -153.6941277827278 * S^2 of state 1 0.000000000000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 24.393211 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< .. .. >>>>> [ WALL TIME: 643.354797 s ] [ CPU TIME: 40871.213077 s ] <<<<< .. * Number of virtual MOs 0 * 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 inactive MOs 0 .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 24.453571 GB ] [ VIRT MEM : 32.106777 GB ] <<<<< .. .. >>>>> [ WALL TIME: 643.406277 s ] [ CPU TIME: 40874.796763 s ] <<<<< .. .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 24.454075 GB ] [ VIRT MEM : 32.115734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 643.408338 s ] [ CPU TIME: 40874.942790 s ] <<<<< .. * Number of occupation patterns 2621 .. >>>>> [ RES MEM : 24.464966 GB ] [ VIRT MEM : 32.136059 GB ] <<<<< .. .. >>>>> [ WALL TIME: 643.427189 s ] [ CPU TIME: 40876.268153 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 24.464966 GB ] [ VIRT MEM : 32.136059 GB ] <<<<< .. .. >>>>> [ WALL TIME: 643.428735 s ] [ CPU TIME: 40876.377712 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 24.465206 GB ] [ VIRT MEM : 32.136063 GB ] <<<<< .. .. >>>>> [ WALL TIME: 643.429796 s ] [ CPU TIME: 40876.445224 s ] <<<<< .. * Number of unique beta determinants 2621 .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 24.465912 GB ] [ VIRT MEM : 32.143532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 643.441277 s ] [ CPU TIME: 40877.212730 s ] <<<<< .. * Target maximum memory (GB) 170 * Number of unique alpha determinants 2621 .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 24.466415 GB ] [ VIRT MEM : 32.151001 GB ] <<<<< .. .. >>>>> [ WALL TIME: 643.451641 s ] [ CPU TIME: 40877.939781 s ] <<<<< .. .. >>>>> [ RES MEM : 24.466415 GB ] [ VIRT MEM : 32.151001 GB ] <<<<< .. .. >>>>> [ WALL TIME: 643.451941 s ] [ CPU TIME: 40877.961165 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 5241 * Number of threads for diagonalization 72 * Memory(Gb) 0.1903770118951797E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.6941282799 0.000000 0.245E-02 -153.6160340583 1.000007 0.175E+02 2 -153.6969586751 0.000000 0.110E-03 -153.6617931514 1.997509 0.326E-01 3 -153.6971671665 0.000000 0.329E-04 -153.6794581291 1.999784 0.120E-02 4 -153.6972240794 0.000000 0.107E-04 -153.6809944622 1.999974 0.144E-03 5 -153.6972458120 0.000000 0.384E-05 -153.6813155466 1.999980 0.452E-04 6 -153.6972551181 0.000000 0.154E-05 -153.6814216080 1.999988 0.244E-04 7 -153.6972589713 0.000000 0.927E-06 -153.6814701283 1.999996 0.102E-04 8 -153.6972617410 0.000000 0.516E-06 -153.6814909723 1.999998 0.401E-05 9 -153.6972629873 0.000000 0.290E-06 -153.6814980173 1.999999 0.138E-05 10 -153.6972636783 0.000000 0.152E-06 -153.6815008266 2.000000 0.779E-06 11 -153.6972640121 0.000000 0.809E-07 -153.6815023414 2.000000 0.346E-06 12 -153.6972641601 0.000000 0.301E-07 -153.6815030137 2.000000 0.169E-06 13 -153.6972642292 0.000000 0.115E-07 -153.6815033137 2.000000 0.537E-07 14 -153.6972642530 0.000000 0.533E-08 -153.6815034247 2.000000 0.241E-07 1 -153.6972642530 0.000000 0.533E-08 -153.6815034247 2.000000 0.241E-07 2 -153.6972642599 0.000000 0.166E-08 -153.6815034557 2.000000 0.810E-08 3 -153.6972642640 0.000000 0.754E-09 -153.6815034760 2.000000 0.485E-08 4 -153.6972642657 0.000000 0.415E-09 -153.6815034846 2.000000 0.213E-08 5 -153.6972642664 0.000000 0.175E-09 -153.6815034886 2.000000 0.778E-09 6 -153.6972642668 0.000000 0.793E-10 -153.6815034901 2.000000 0.405E-09 7 -153.6972642669 0.000000 0.350E-10 -153.6815034908 2.000000 0.184E-09 8 -153.6972642670 0.000000 0.144E-10 -153.6815034912 2.000000 0.931E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 24.479576 GB ] [ VIRT MEM : 32.303928 GB ] <<<<< .. .. >>>>> [ WALL TIME: 669.701991 s ] [ CPU TIME: 42762.480093 s ] <<<<< .. .. >>>>> [ RES MEM : 24.479576 GB ] [ VIRT MEM : 32.303928 GB ] <<<<< .. .. >>>>> [ WALL TIME: 669.702320 s ] [ CPU TIME: 42762.504906 s ] <<<<< .. * Energy of state 1 -153.6972642669982 * S^2 of state 1 0.1426210827210124E-11 * Energy of state 2 -153.6815034912276 * S^2 of state 2 2.000000022441147 N_det = 5241 ****************************** Energies of the states: 1 -153.697264266998 2 -153.681503491228 ****************************** Excitation energies 2 1.576077577061596E-002 * Saved determinants 5241 Wall time: 0:11:14