Date: 12/03/2021 18:54:25 =============== 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_CASPT2 Task server running : tcp://172.28.1.62:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.017745 s ] [ CPU TIME: 0.031808 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.032121 s ] [ CPU TIME: 0.032378 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.042347 s ] [ CPU TIME: 0.033408 s ] <<<<< .. * mo_num 276 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.051783 s ] [ CPU TIME: 0.034433 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.170273 s ] [ CPU TIME: 2.912326 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.199988 s ] [ CPU TIME: 4.677467 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 16701832 * Dimension of the psi arrays 16701832 * N_int 5 Read psi_det * Number of unique beta determinants 1629263 * Number of unique alpha determinants 1629263 Read psi_coef 16701832 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 7.343430 GB ] [ VIRT MEM : 12.333160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 561.532499 s ] [ CPU TIME: 18051.459439 s ] <<<<< .. * Number of active MOs 272 * Number of core MOs 4 * Number of inactive MOs 0 Core MOs: 1 2 3 4 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 Core, Inactive and Active MOs: 1 2 3 4 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 .. >>>>> [ RES MEM : 7.344055 GB ] [ VIRT MEM : 12.333160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 561.551843 s ] [ CPU TIME: 18052.831349 s ] <<<<< .. MOs are now **Natural** Eigenvalues ----------- ======== ================ ================ MO Eigenvalue Cumulative ======== ================ ================ 1 2.0000000000 2.0000000000 2 2.0000000000 4.0000000000 3 2.0000000000 6.0000000000 4 2.0000000000 8.0000000000 5 1.9835751062 9.9835751062 6 1.9795933745 11.9631684807 7 1.9778166890 13.9409851698 8 1.9754212611 15.9164064309 9 1.9735338939 17.8899403248 10 1.9667326970 19.8566730219 11 1.9662575279 21.8229305497 12 1.9636424722 23.7865730220 13 1.9395560847 25.7261291067 14 1.9342119646 27.6603410712 15 0.0489788117 27.7093198829 16 0.0419833836 27.7513032665 17 0.0210269541 27.7723302206 18 0.0175613420 27.7898915626 19 0.0165293116 27.8064208742 20 0.0161682740 27.8225891481 21 0.0143961758 27.8369853240 22 0.0123702550 27.8493555789 23 0.0118748620 27.8612304409 24 0.0097118925 27.8709423334 25 0.0090745097 27.8800168431 26 0.0076840490 27.8877008921 27 0.0073945793 27.8950954714 28 0.0073318823 27.9024273537 29 0.0071047336 27.9095320873 30 0.0068169881 27.9163490754 31 0.0061357857 27.9224848611 32 0.0049567253 27.9274415864 33 0.0044416218 27.9318832082 34 0.0042366255 27.9361198337 35 0.0038628889 27.9399827226 36 0.0031706821 27.9431534048 37 0.0029590213 27.9461124261 38 0.0029488422 27.9490612683 39 0.0025652491 27.9516265174 40 0.0025115089 27.9541380263 41 0.0023226499 27.9564606762 42 0.0022603597 27.9587210358 43 0.0020727508 27.9607937867 44 0.0019918112 27.9627855979 45 0.0016058039 27.9643914018 46 0.0015506198 27.9659420215 47 0.0015128626 27.9674548841 48 0.0014234166 27.9688783007 49 0.0013649925 27.9702432932 50 0.0012522451 27.9714955383 51 0.0011307449 27.9726262832 52 0.0010834025 27.9737096857 53 0.0010376616 27.9747473473 54 0.0010090203 27.9757563676 55 0.0009789990 27.9767353666 56 0.0009418967 27.9776772633 57 0.0008815704 27.9785588336 58 0.0008522911 27.9794111248 59 0.0007361815 27.9801473063 60 0.0006430197 27.9807903259 61 0.0006335942 27.9814239202 62 0.0006275862 27.9820515063 63 0.0006184016 27.9826699079 64 0.0006171626 27.9832870705 65 0.0006084286 27.9838954991 66 0.0005683661 27.9844638652 67 0.0005629360 27.9850268012 68 0.0005584844 27.9855852855 69 0.0004488848 27.9860341704 70 0.0004419920 27.9864761623 71 0.0004103956 27.9868865579 72 0.0003899166 27.9872764745 73 0.0003761335 27.9876526081 74 0.0003690626 27.9880216706 75 0.0003486016 27.9883702722 76 0.0003412265 27.9887114987 77 0.0003367933 27.9890482920 78 0.0003217244 27.9893700164 79 0.0003135280 27.9896835445 80 0.0003038686 27.9899874130 81 0.0003036389 27.9902910519 82 0.0002643404 27.9905553923 83 0.0002421760 27.9907975683 84 0.0002411865 27.9910387548 85 0.0002400782 27.9912788330 86 0.0002345421 27.9915133751 87 0.0002341602 27.9917475353 88 0.0002305203 27.9919780556 89 0.0002293426 27.9922073983 90 0.0002253575 27.9924327558 91 0.0002207894 27.9926535452 92 0.0002133960 27.9928669412 93 0.0002035215 27.9930704627 94 0.0002025261 27.9932729888 95 0.0001982685 27.9934712573 96 0.0001839859 27.9936552432 97 0.0001819348 27.9938371780 98 0.0001798853 27.9940170633 99 0.0001774579 27.9941945212 100 0.0001538683 27.9943483895 101 0.0001432157 27.9944916052 102 0.0001394626 27.9946310678 103 0.0001374386 27.9947685064 104 0.0001362870 27.9949047934 105 0.0001234790 27.9950282723 106 0.0001162881 27.9951445604 107 0.0001083855 27.9952529459 108 0.0001047468 27.9953576927 109 0.0000995308 27.9954572235 110 0.0000961378 27.9955533613 111 0.0000930729 27.9956464343 112 0.0000928452 27.9957392795 113 0.0000919261 27.9958312056 114 0.0000895678 27.9959207734 115 0.0000894449 27.9960102183 116 0.0000839942 27.9960942125 117 0.0000836007 27.9961778132 118 0.0000800982 27.9962579114 119 0.0000777172 27.9963356286 120 0.0000762812 27.9964119098 121 0.0000737839 27.9964856937 122 0.0000732848 27.9965589785 123 0.0000726000 27.9966315786 124 0.0000693888 27.9967009674 125 0.0000686509 27.9967696182 126 0.0000685995 27.9968382177 127 0.0000669992 27.9969052169 128 0.0000664889 27.9969717058 129 0.0000620210 27.9970337268 130 0.0000617212 27.9970954480 131 0.0000609423 27.9971563903 132 0.0000602719 27.9972166622 133 0.0000584297 27.9972750919 134 0.0000579771 27.9973330689 135 0.0000567089 27.9973897779 136 0.0000554372 27.9974452150 137 0.0000537886 27.9974990036 138 0.0000529788 27.9975519823 139 0.0000515517 27.9976035340 140 0.0000495841 27.9976531182 141 0.0000484628 27.9977015810 142 0.0000483173 27.9977498983 143 0.0000451861 27.9977950844 144 0.0000450644 27.9978401489 145 0.0000437474 27.9978838963 146 0.0000437426 27.9979276388 147 0.0000434408 27.9979710796 148 0.0000427923 27.9980138719 149 0.0000413824 27.9980552543 150 0.0000407075 27.9980959618 151 0.0000395448 27.9981355066 152 0.0000388802 27.9981743868 153 0.0000374691 27.9982118559 154 0.0000371693 27.9982490252 155 0.0000367500 27.9982857752 156 0.0000361141 27.9983218893 157 0.0000354741 27.9983573634 158 0.0000353901 27.9983927535 159 0.0000350638 27.9984278173 160 0.0000332907 27.9984611080 161 0.0000331715 27.9984942796 162 0.0000331588 27.9985274384 163 0.0000331201 27.9985605585 164 0.0000313234 27.9985918819 165 0.0000307913 27.9986226731 166 0.0000295047 27.9986521778 167 0.0000283689 27.9986805468 168 0.0000280251 27.9987085719 169 0.0000270096 27.9987355815 170 0.0000269346 27.9987625161 171 0.0000267646 27.9987892807 172 0.0000264948 27.9988157756 173 0.0000254276 27.9988412032 174 0.0000251601 27.9988663632 175 0.0000247347 27.9988910979 176 0.0000243122 27.9989154101 177 0.0000239987 27.9989394088 178 0.0000239398 27.9989633487 179 0.0000238581 27.9989872067 180 0.0000233262 27.9990105329 181 0.0000228027 27.9990333356 182 0.0000226468 27.9990559824 183 0.0000215116 27.9990774940 184 0.0000209046 27.9990983986 185 0.0000208963 27.9991192948 186 0.0000202331 27.9991395280 187 0.0000200820 27.9991596100 188 0.0000200294 27.9991796394 189 0.0000197694 27.9991994088 190 0.0000197253 27.9992191341 191 0.0000191937 27.9992383278 192 0.0000191625 27.9992574903 193 0.0000191095 27.9992765998 194 0.0000185972 27.9992951970 195 0.0000173004 27.9993124974 196 0.0000171101 27.9993296074 197 0.0000170854 27.9993466928 198 0.0000166445 27.9993633373 199 0.0000163192 27.9993796565 200 0.0000156133 27.9993952698 201 0.0000147890 27.9994100588 202 0.0000146327 27.9994246915 203 0.0000143460 27.9994390376 204 0.0000141920 27.9994532295 205 0.0000139649 27.9994671944 206 0.0000139085 27.9994811029 207 0.0000136080 27.9994947109 208 0.0000135221 27.9995082330 209 0.0000132218 27.9995214547 210 0.0000130334 27.9995344881 211 0.0000130069 27.9995474950 212 0.0000127242 27.9995602192 213 0.0000126645 27.9995728836 214 0.0000121853 27.9995850690 215 0.0000120231 27.9995970920 216 0.0000118467 27.9996089387 217 0.0000117924 27.9996207312 218 0.0000113083 27.9996320394 219 0.0000110877 27.9996431271 220 0.0000107940 27.9996539212 221 0.0000103949 27.9996643161 222 0.0000102618 27.9996745778 223 0.0000100738 27.9996846516 224 0.0000099911 27.9996946426 225 0.0000098908 27.9997045334 226 0.0000098444 27.9997143778 227 0.0000096842 27.9997240620 228 0.0000093899 27.9997334520 229 0.0000092187 27.9997426707 230 0.0000091439 27.9997518146 231 0.0000090280 27.9997608426 232 0.0000089562 27.9997697988 233 0.0000089488 27.9997787476 234 0.0000086983 27.9997874459 235 0.0000085903 27.9997960362 236 0.0000085295 27.9998045657 237 0.0000084733 27.9998130390 238 0.0000084472 27.9998214862 239 0.0000081337 27.9998296199 240 0.0000080280 27.9998376480 241 0.0000077368 27.9998453848 242 0.0000072405 27.9998526253 243 0.0000071066 27.9998597319 244 0.0000070957 27.9998668276 245 0.0000069490 27.9998737766 246 0.0000067283 27.9998805049 247 0.0000065872 27.9998870921 248 0.0000065383 27.9998936305 249 0.0000065018 27.9999001322 250 0.0000063160 27.9999064483 251 0.0000061262 27.9999125744 252 0.0000059061 27.9999184805 253 0.0000053614 27.9999238419 254 0.0000053230 27.9999291649 255 0.0000050103 27.9999341752 256 0.0000048492 27.9999390243 257 0.0000047828 27.9999438072 258 0.0000047820 27.9999485892 259 0.0000043772 27.9999529664 260 0.0000043587 27.9999573251 261 0.0000041102 27.9999614352 262 0.0000040632 27.9999654984 263 0.0000039513 27.9999694497 264 0.0000037355 27.9999731852 265 0.0000032674 27.9999764526 266 0.0000027602 27.9999792128 267 0.0000026280 27.9999818408 268 0.0000025234 27.9999843641 269 0.0000025219 27.9999868860 270 0.0000022084 27.9999890944 271 0.0000021551 27.9999912495 272 0.0000018815 27.9999931310 273 0.0000018762 27.9999950072 274 0.0000017883 27.9999967955 275 0.0000016736 27.9999984691 276 0.0000015309 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 7.352962 GB ] [ VIRT MEM : 12.451080 GB ] <<<<< .. .. >>>>> [ WALL TIME: 561.598754 s ] [ CPU TIME: 18056.146825 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 7.352962 GB ] [ VIRT MEM : 12.451080 GB ] <<<<< .. .. >>>>> [ WALL TIME: 561.599621 s ] [ CPU TIME: 18056.209194 s ] <<<<< .. * Saved determinants 1 Wall time: 0:09:28