Date: 16/02/2021 08:44:28 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : CBD_D2h Task server running : tcp://172.28.0.188:41279 .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.041491 s ] [ CPU TIME: 0.029516 s ] <<<<< .. .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.064812 s ] [ CPU TIME: 0.030070 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: 0.082107 s ] [ CPU TIME: 0.454340 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.097920 s ] [ CPU TIME: 1.322334 s ] <<<<< .. .. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.098494 s ] [ CPU TIME: 1.354402 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.101059 s ] [ CPU TIME: 1.496016 s ] <<<<< .. * mo_num 276 Read mo_coef * N_int 5 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024323 GB ] [ VIRT MEM : 4.928967 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.317051 s ] [ CPU TIME: 8.276153 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024323 GB ] [ VIRT MEM : 4.928967 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.317664 s ] [ CPU TIME: 8.319747 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.031914 GB ] [ VIRT MEM : 4.936424 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.328644 s ] [ CPU TIME: 9.063467 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.031914 GB ] [ VIRT MEM : 4.936424 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.330437 s ] [ CPU TIME: 9.189162 s ] <<<<< .. MO map initialized: 730632651 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.037411 GB ] [ VIRT MEM : 4.951641 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.380182 s ] [ CPU TIME: 12.684854 s ] <<<<< .. AO map initialized : 1318950480 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.046913 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.413348 s ] [ CPU TIME: 14.946025 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.046970 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.442160 s ] [ CPU TIME: 16.938192 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.046986 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.449901 s ] [ CPU TIME: 17.311268 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.047104 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.457512 s ] [ CPU TIME: 17.678290 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.047352 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.469015 s ] [ CPU TIME: 18.457871 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.047352 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.469684 s ] [ CPU TIME: 18.504708 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.048824 GB ] [ VIRT MEM : 5.204174 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.708811 s ] [ CPU TIME: 32.576436 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.049038 GB ] [ VIRT MEM : 5.204174 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.711899 s ] [ CPU TIME: 32.780059 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.049057 GB ] [ VIRT MEM : 5.204174 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.714806 s ] [ CPU TIME: 32.970537 s ] <<<<< .. .. >>>>> [ RES MEM : 0.049061 GB ] [ VIRT MEM : 5.204174 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.717362 s ] [ CPU TIME: 33.138280 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 : 7977.23774600000 s wall time : 128.007268905640 s ( x 62.3186309199395 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 6.649635 GB ] [ VIRT MEM : 13.273758 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.479792 s ] [ CPU TIME: 7995.826140 s ] <<<<< .. Buffers : 527.9827 MB / core 26.25000 % in 158.370445013046 s 13915.8908691406 MB 42.50000 % in 234.008701086044 s 13933.1428947449 MB 55.62500 % in 336.009046077728 s 13933.0872192383 MB 84.37500 % in 424.373447179794 s 13932.3256721497 MB Molecular integrals provided: Size of MO map 13932.0269241333 MB Number of MO integrals: 730284255 cpu time : 31089.9172760000 s wall time : 470.107495069504 s ( x 66.1336345454425 ) .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 26.950268 GB ] [ VIRT MEM : 33.636166 GB ] <<<<< .. .. >>>>> [ WALL TIME: 617.476575 s ] [ CPU TIME: 39181.086576 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 26.950268 GB ] [ VIRT MEM : 33.636166 GB ] <<<<< .. .. >>>>> [ WALL TIME: 617.511275 s ] [ CPU TIME: 39181.087510 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 26.951420 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< .. .. >>>>> [ WALL TIME: 617.555813 s ] [ CPU TIME: 39183.927924 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 26.951420 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< .. .. >>>>> [ WALL TIME: 617.556764 s ] [ CPU TIME: 39183.991021 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< .. .. >>>>> [ WALL TIME: 617.588369 s ] [ CPU TIME: 39186.093609 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< .. .. >>>>> [ WALL TIME: 617.601615 s ] [ CPU TIME: 39186.991741 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< .. .. >>>>> [ WALL TIME: 617.699406 s ] [ CPU TIME: 39193.781429 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< .. .. >>>>> [ WALL TIME: 617.700983 s ] [ CPU TIME: 39193.891180 s ] <<<<< .. .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< .. .. >>>>> [ WALL TIME: 617.701963 s ] [ CPU TIME: 39193.959493 s ] <<<<< .. .. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< .. .. >>>>> [ WALL TIME: 617.702249 s ] [ CPU TIME: 39193.979393 s ] <<<<< .. * Nuclear repulsion energy 98.83857163661575 .. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< .. .. >>>>> [ WALL TIME: 617.702534 s ] [ CPU TIME: 39193.999560 s ] <<<<< .. * Energy of state 1 -153.6941567232938 * S^2 of state 1 0.000000000000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< .. .. >>>>> [ WALL TIME: 617.703764 s ] [ CPU TIME: 39194.084084 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 : 26.959106 GB ] [ VIRT MEM : 33.709843 GB ] <<<<< .. .. >>>>> [ WALL TIME: 617.750775 s ] [ CPU TIME: 39197.328453 s ] <<<<< .. .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 26.959610 GB ] [ VIRT MEM : 33.717300 GB ] <<<<< .. .. >>>>> [ WALL TIME: 617.752663 s ] [ CPU TIME: 39197.460287 s ] <<<<< .. * Number of occupation patterns 2621 .. >>>>> [ RES MEM : 26.967503 GB ] [ VIRT MEM : 33.732216 GB ] <<<<< .. .. >>>>> [ WALL TIME: 617.768849 s ] [ CPU TIME: 39198.581193 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 26.967503 GB ] [ VIRT MEM : 33.732216 GB ] <<<<< .. .. >>>>> [ WALL TIME: 617.770408 s ] [ CPU TIME: 39198.689938 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 26.967503 GB ] [ VIRT MEM : 33.732220 GB ] <<<<< .. .. >>>>> [ WALL TIME: 617.771613 s ] [ CPU TIME: 39198.763924 s ] <<<<< .. * Number of unique beta determinants 2621 .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 26.967976 GB ] [ VIRT MEM : 33.739689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 617.777371 s ] [ CPU TIME: 39199.133482 s ] <<<<< .. * Target maximum memory (GB) 170 * Number of unique alpha determinants 2621 .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 26.968479 GB ] [ VIRT MEM : 33.747158 GB ] <<<<< .. .. >>>>> [ WALL TIME: 617.788160 s ] [ CPU TIME: 39199.878961 s ] <<<<< .. .. >>>>> [ RES MEM : 26.968479 GB ] [ VIRT MEM : 33.747158 GB ] <<<<< .. .. >>>>> [ WALL TIME: 617.788443 s ] [ CPU TIME: 39199.900039 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 -153.6941573141 0.000000 0.271E-02 -153.6162935421 0.999996 0.131E+02 2 -153.6970974917 0.000000 0.115E-03 -153.5724479633 0.002069 0.273E+00 3 -153.6972968761 0.000000 0.303E-04 -153.5960876110 0.000103 0.998E-02 4 -153.6973460489 0.000000 0.105E-04 -153.5989485017 0.000020 0.776E-03 5 -153.6973671885 0.000000 0.330E-05 -153.5994996379 0.000027 0.126E-02 6 -153.6973743686 0.000000 0.141E-05 -153.5997902082 0.000012 0.459E-03 7 -153.6973775099 0.000000 0.573E-06 -153.5999321252 0.000002 0.655E-04 8 -153.6973789618 0.000000 0.337E-06 -153.5999933541 0.000001 0.187E-04 9 -153.6973797134 0.000000 0.195E-06 -153.6000243364 0.000001 0.147E-04 10 -153.6973801442 0.000000 0.115E-06 -153.6000390132 0.000000 0.638E-05 11 -153.6973804038 0.000000 0.700E-07 -153.6000468305 0.000000 0.398E-05 12 -153.6973805553 0.000000 0.351E-07 -153.6000510338 0.000000 0.284E-05 13 -153.6973806231 0.000000 0.146E-07 -153.6000536953 0.000000 0.907E-06 14 -153.6973806472 0.000000 0.572E-08 -153.6000550423 0.000000 0.283E-06 1 -153.6973806472 0.000000 0.572E-08 -153.6000550423 0.000000 0.283E-06 2 -153.6973806547 0.000000 0.246E-08 -153.6000554760 0.000000 0.153E-06 3 -153.6973806600 0.000000 0.135E-08 -153.6000557315 0.000000 0.225E-06 4 -153.6973806626 0.000000 0.589E-09 -153.6000558737 0.000000 0.306E-06 5 -153.6973806637 0.000000 0.254E-09 -153.6000559531 0.000000 0.243E-06 6 -153.6973806642 0.000000 0.115E-09 -153.6000559995 0.000000 0.976E-07 7 -153.6973806644 0.000000 0.439E-10 -153.6000560241 0.000000 0.115E-07 8 -153.6973806645 0.000000 0.173E-10 -153.6000560374 0.000000 0.148E-07 9 -153.6973806645 0.000000 0.644E-11 -153.6000560455 0.000000 0.257E-07 10 -153.6973806645 0.000000 0.339E-11 -153.6000560488 0.000000 0.101E-07 11 -153.6973806645 0.000000 0.162E-11 -153.6000560504 0.000000 0.222E-08 12 -153.6973806645 0.000000 0.823E-12 -153.6000560512 0.000000 0.997E-09 13 -153.6973806645 0.000000 0.981E-12 -153.6000560515 0.000000 0.177E-08 14 -153.6973806645 0.000000 0.695E-12 -153.6000560516 0.000000 0.364E-09 1 -153.6973806645 0.000000 0.695E-12 -153.6000560516 0.000000 0.364E-09 2 -153.6973806645 0.000000 0.959E-13 -153.6000560516 0.000000 0.278E-09 3 -153.6973806645 0.000000 0.101E-12 -153.6000560517 0.000000 0.206E-09 4 -153.6973806645 0.000000 0.540E-13 -153.6000560517 0.000000 0.153E-09 5 -153.6973806645 0.000000 0.105E-13 -153.6000560517 0.000000 0.278E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 26.972095 GB ] [ VIRT MEM : 33.896557 GB ] <<<<< .. .. >>>>> [ WALL TIME: 649.598288 s ] [ CPU TIME: 41483.817315 s ] <<<<< .. .. >>>>> [ RES MEM : 26.972095 GB ] [ VIRT MEM : 33.896557 GB ] <<<<< .. .. >>>>> [ WALL TIME: 649.598616 s ] [ CPU TIME: 41483.842188 s ] <<<<< .. * Energy of state 1 -153.6973806645139 * S^2 of state 1 0.6804789449840233E-13 * Energy of state 2 -153.6000560516768 * S^2 of state 2 0.2354068065260307E-09 N_det = 5241 ****************************** Energies of the states: 1 -153.697380664514 2 -153.600056051677 ****************************** Excitation energies 2 9.732461283709881E-002 * Saved determinants 5241 Wall time: 0:10:55