Date: 06/03/2021 18:45:39 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : CBD_D4h Task server running : tcp://172.28.1.108:41279 .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.045742 s ] [ CPU TIME: 0.030302 s ] <<<<< .. .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.054414 s ] [ CPU TIME: 0.030851 s ] <<<<< .. * mo_label Natural * Number of determinants 1 * Dimension of the psi arrays 100000 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.083160 s ] [ CPU TIME: 0.973385 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.087721 s ] [ CPU TIME: 1.228579 s ] <<<<< .. .. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.088282 s ] [ CPU TIME: 1.260382 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.091063 s ] [ CPU TIME: 1.416108 s ] <<<<< .. * mo_num 276 Read mo_coef * N_int 5 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024342 GB ] [ VIRT MEM : 4.929939 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.275258 s ] [ CPU TIME: 7.514158 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024342 GB ] [ VIRT MEM : 4.929939 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.275897 s ] [ CPU TIME: 7.558257 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.031933 GB ] [ VIRT MEM : 4.937397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.288879 s ] [ CPU TIME: 8.407258 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.031933 GB ] [ VIRT MEM : 4.937397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.290454 s ] [ CPU TIME: 8.516666 s ] <<<<< .. MO map initialized: 730632651 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.037426 GB ] [ VIRT MEM : 4.976051 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.316745 s ] [ CPU TIME: 10.322787 s ] <<<<< .. AO map initialized : 1318950480 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.046925 GB ] [ VIRT MEM : 4.982357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.352273 s ] [ CPU TIME: 12.718069 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.046982 GB ] [ VIRT MEM : 4.982357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.369869 s ] [ CPU TIME: 13.934165 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.046997 GB ] [ VIRT MEM : 4.982357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.376238 s ] [ CPU TIME: 14.247633 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.047119 GB ] [ VIRT MEM : 4.982357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.382935 s ] [ CPU TIME: 14.587026 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.047363 GB ] [ VIRT MEM : 4.982357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.388446 s ] [ CPU TIME: 14.959702 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.047363 GB ] [ VIRT MEM : 4.982357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.389116 s ] [ CPU TIME: 15.007143 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.048836 GB ] [ VIRT MEM : 5.212944 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.616387 s ] [ CPU TIME: 29.484668 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.049000 GB ] [ VIRT MEM : 5.212944 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.619616 s ] [ CPU TIME: 29.698091 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.049019 GB ] [ VIRT MEM : 5.212944 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.622411 s ] [ CPU TIME: 29.882734 s ] <<<<< .. .. >>>>> [ RES MEM : 0.049023 GB ] [ VIRT MEM : 5.212944 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.624902 s ] [ CPU TIME: 30.047434 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.017702 0.000000 C 6.000000 1.017702 0.000000 0.000000 C 6.000000 -1.017702 0.000000 0.000000 C 6.000000 0.000000 -1.017702 0.000000 H 1.000000 0.000000 2.092429 0.000000 H 1.000000 2.092429 0.000000 0.000000 H 1.000000 0.000000 -2.092429 0.000000 H 1.000000 -2.092429 0.000000 0.000000 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 7401.05234909058 MB Number of AO integrals : 625474990 cpu time : 7861.68773700000 s wall time : 125.286098003387 s ( x 62.7498809707318 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 6.378567 GB ] [ VIRT MEM : 12.868229 GB ] <<<<< .. .. >>>>> [ WALL TIME: 125.678040 s ] [ CPU TIME: 7876.774105 s ] <<<<< .. Buffers : 527.9827 MB / core 27.81250 % in 75.6793780326843 s 10952.7272262573 MB 31.25000 % in 120.266952037811 s 13920.0400581360 MB 38.43750 % in 212.818286180496 s 13927.8364791870 MB 67.81250 % in 294.011541128159 s 13928.0367889404 MB 94.68750 % in 362.067175149918 s 13922.8762474060 MB Molecular integrals provided: Size of MO map 13922.6586380005 MB Number of MO integrals: 729229336 cpu time : 24549.9778380000 s wall time : 368.571832895279 s ( x 66.6083939327379 ) .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 28.300842 GB ] [ VIRT MEM : 34.833626 GB ] <<<<< .. .. >>>>> [ WALL TIME: 513.171766 s ] [ CPU TIME: 32521.790727 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 28.300842 GB ] [ VIRT MEM : 34.833626 GB ] <<<<< .. .. >>>>> [ WALL TIME: 513.213389 s ] [ CPU TIME: 32521.791800 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 28.302002 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 513.246414 s ] [ CPU TIME: 32523.959890 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 28.302002 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 513.247376 s ] [ CPU TIME: 32524.026365 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 28.302002 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 513.274623 s ] [ CPU TIME: 32525.901444 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 28.302002 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 513.291030 s ] [ CPU TIME: 32527.040653 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 28.302174 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 513.389428 s ] [ CPU TIME: 32534.070858 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 28.302174 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 513.390884 s ] [ CPU TIME: 32534.175042 s ] <<<<< .. .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 28.302174 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 513.391782 s ] [ CPU TIME: 32534.239572 s ] <<<<< .. .. >>>>> [ RES MEM : 28.302174 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 513.392070 s ] [ CPU TIME: 32534.260103 s ] <<<<< .. * Nuclear repulsion energy 99.44981960704467 .. >>>>> [ RES MEM : 28.302174 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 513.392356 s ] [ CPU TIME: 32534.280933 s ] <<<<< .. * Energy of state 1 -153.6325746510180 * S^2 of state 1 0.000000000000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 28.302174 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 513.393380 s ] [ CPU TIME: 32534.353325 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 : 28.309700 GB ] [ VIRT MEM : 34.907303 GB ] <<<<< .. .. >>>>> [ WALL TIME: 513.436133 s ] [ CPU TIME: 32537.389901 s ] <<<<< .. .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 28.310204 GB ] [ VIRT MEM : 34.914761 GB ] <<<<< .. .. >>>>> [ WALL TIME: 513.437948 s ] [ CPU TIME: 32537.520067 s ] <<<<< .. * Number of occupation patterns 2621 .. >>>>> [ RES MEM : 28.318073 GB ] [ VIRT MEM : 34.929676 GB ] <<<<< .. .. >>>>> [ WALL TIME: 513.454147 s ] [ CPU TIME: 32538.674657 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 28.318073 GB ] [ VIRT MEM : 34.929676 GB ] <<<<< .. .. >>>>> [ WALL TIME: 513.455519 s ] [ CPU TIME: 32538.773154 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 28.318073 GB ] [ VIRT MEM : 34.929684 GB ] <<<<< .. .. >>>>> [ WALL TIME: 513.456536 s ] [ CPU TIME: 32538.836963 s ] <<<<< .. * Number of unique beta determinants 2621 .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 28.318546 GB ] [ VIRT MEM : 34.937153 GB ] <<<<< .. .. >>>>> [ WALL TIME: 513.468486 s ] [ CPU TIME: 32539.654419 s ] <<<<< .. * Target maximum memory (GB) 170 * Number of unique alpha determinants 2621 .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 28.319050 GB ] [ VIRT MEM : 34.944622 GB ] <<<<< .. .. >>>>> [ WALL TIME: 513.478616 s ] [ CPU TIME: 32540.374721 s ] <<<<< .. .. >>>>> [ RES MEM : 28.319050 GB ] [ VIRT MEM : 34.944622 GB ] <<<<< .. .. >>>>> [ WALL TIME: 513.478914 s ] [ CPU TIME: 32540.396269 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 -153.6617126529 0.007754 0.139E+01 -153.6738238307 1.492172 0.113E+01 2 -153.6746273326 0.000269 0.117E-01 -153.6200883080 0.003135 0.948E+00 3 -153.6762930085 0.000039 0.427E-03 -153.6395672637 0.000057 0.179E-02 4 -153.6765410969 0.000015 0.715E-04 -153.6405844938 0.000012 0.101E-03 5 -153.6766246483 0.000010 0.249E-04 -153.6407231949 0.000004 0.312E-04 6 -153.6766710177 0.000006 0.102E-04 -153.6407727899 0.000001 0.137E-04 7 -153.6766889088 0.000002 0.463E-05 -153.6407970481 0.000001 0.541E-05 8 -153.6766970767 0.000001 0.232E-05 -153.6408085094 0.000000 0.266E-05 9 -153.6767020145 0.000001 0.106E-05 -153.6408141195 0.000000 0.131E-05 10 -153.6767042177 0.000000 0.627E-06 -153.6408169844 0.000000 0.804E-06 11 -153.6767054755 0.000000 0.298E-06 -153.6408187146 0.000000 0.463E-06 12 -153.6767060256 0.000000 0.123E-06 -153.6408196072 0.000000 0.247E-06 13 -153.6767062812 0.000000 0.470E-07 -153.6408201711 0.000000 0.136E-06 14 -153.6767063861 0.000000 0.233E-07 -153.6408204907 0.000000 0.631E-07 1 -153.6767063861 0.000000 0.233E-07 -153.6408204907 0.000000 0.631E-07 2 -153.6767064177 0.000000 0.955E-08 -153.6408205836 0.000000 0.265E-07 3 -153.6767064397 0.000000 0.632E-08 -153.6408206458 0.000000 0.166E-07 4 -153.6767064507 0.000000 0.286E-08 -153.6408206803 0.000000 0.104E-07 5 -153.6767064561 0.000000 0.138E-08 -153.6408207011 0.000000 0.608E-08 6 -153.6767064582 0.000000 0.791E-09 -153.6408207117 0.000000 0.295E-08 7 -153.6767064591 0.000000 0.393E-09 -153.6408207175 0.000000 0.174E-08 8 -153.6767064594 0.000000 0.172E-09 -153.6408207205 0.000000 0.138E-08 9 -153.6767064596 0.000000 0.913E-10 -153.6408207221 0.000000 0.693E-09 10 -153.6767064596 0.000000 0.493E-10 -153.6408207230 0.000000 0.430E-09 11 -153.6767064597 0.000000 0.164E-10 -153.6408207234 0.000000 0.365E-09 12 -153.6767064597 0.000000 0.108E-10 -153.6408207236 0.000000 0.240E-09 13 -153.6767064597 0.000000 0.306E-10 -153.6408207237 0.000000 0.726E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 28.323009 GB ] [ VIRT MEM : 35.094017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 542.502588 s ] [ CPU TIME: 34621.899745 s ] <<<<< .. .. >>>>> [ RES MEM : 28.323009 GB ] [ VIRT MEM : 35.094017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 542.502944 s ] [ CPU TIME: 34621.926035 s ] <<<<< .. * Energy of state 1 -153.6767064596908 * S^2 of state 1 0.3181053263131771E-10 * Energy of state 2 -153.6408207237368 * S^2 of state 2 0.7560802077264718E-11 N_det = 5241 ****************************** Energies of the states: 1 -153.676706459691 2 -153.640820723737 ****************************** Excitation energies 2 3.588573595402522E-002 * Saved determinants 5241 Wall time: 0:09:07