Date: 06/03/2021 18:38:17 =============== 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: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.050838 s ] [ CPU TIME: 0.032210 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.064531 s ] [ CPU TIME: 0.032758 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.086171 s ] [ CPU TIME: 0.033603 s ] <<<<< .. * mo_num 276 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.096040 s ] [ CPU TIME: 0.034678 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.151123 s ] [ CPU TIME: 1.831629 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.185300 s ] [ CPU TIME: 3.947082 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 12253458 * Dimension of the psi arrays 12253458 * N_int 5 Read psi_det * Number of unique beta determinants 1268434 * Number of unique alpha determinants 1268434 Read psi_coef 12253458 2 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 6.216816 GB ] [ VIRT MEM : 11.198162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 433.799443 s ] [ CPU TIME: 15486.122607 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 : 6.217537 GB ] [ VIRT MEM : 11.198162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 433.810624 s ] [ CPU TIME: 15486.916613 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 1.9839075215 9.9839075215 6 1.9797443390 11.9636518605 7 1.9791986593 13.9428505198 8 1.9764467209 15.9192972407 9 1.9748714762 17.8941687169 10 1.9683855054 19.8625542223 11 1.9681008450 21.8306550673 12 1.9660700058 23.7967250730 13 1.9440608811 25.7407859541 14 1.4721756996 27.2129616537 15 0.5103743794 27.7233360331 16 0.0377063031 27.7610423362 17 0.0190957160 27.7801380522 18 0.0172030207 27.7973410729 19 0.0158782045 27.8132192773 20 0.0149297361 27.8281490134 21 0.0137350160 27.8418840294 22 0.0117035376 27.8535875670 23 0.0114414940 27.8650290611 24 0.0086215093 27.8736505704 25 0.0078164234 27.8814669938 26 0.0071151278 27.8885821216 27 0.0070837237 27.8956658453 28 0.0067016460 27.9023674913 29 0.0065486767 27.9089161680 30 0.0065269428 27.9154431108 31 0.0054563780 27.9208994888 32 0.0054229778 27.9263224666 33 0.0046294664 27.9309519330 34 0.0046291079 27.9355810408 35 0.0040726841 27.9396537250 36 0.0033819539 27.9430356788 37 0.0029567333 27.9459924121 38 0.0028820930 27.9488745051 39 0.0027807297 27.9516552348 40 0.0025167710 27.9541720058 41 0.0024873969 27.9566594027 42 0.0022987896 27.9589581924 43 0.0021697942 27.9611279866 44 0.0019094470 27.9630374336 45 0.0016941280 27.9647315616 46 0.0015526150 27.9662841767 47 0.0014855785 27.9677697551 48 0.0014200013 27.9691897564 49 0.0013543318 27.9705440882 50 0.0013355548 27.9718796430 51 0.0012402109 27.9731198539 52 0.0010567014 27.9741765553 53 0.0010405738 27.9752171291 54 0.0010143995 27.9762315286 55 0.0009943259 27.9772258545 56 0.0008692950 27.9780951495 57 0.0008113875 27.9789065371 58 0.0007920512 27.9796985883 59 0.0007055931 27.9804041815 60 0.0006810481 27.9810852295 61 0.0006302580 27.9817154875 62 0.0005829427 27.9822984303 63 0.0005782241 27.9828766544 64 0.0005741840 27.9834508383 65 0.0005517253 27.9840025636 66 0.0005340860 27.9845366496 67 0.0005271505 27.9850638000 68 0.0005071326 27.9855709326 69 0.0004315995 27.9860025322 70 0.0004285074 27.9864310395 71 0.0004125772 27.9868436168 72 0.0003978308 27.9872414475 73 0.0003712246 27.9876126722 74 0.0003522085 27.9879648807 75 0.0003431916 27.9883080723 76 0.0003335201 27.9886415925 77 0.0003200585 27.9889616510 78 0.0003177007 27.9892793516 79 0.0003105167 27.9895898684 80 0.0003057844 27.9898956527 81 0.0002932743 27.9901889271 82 0.0002864467 27.9904753737 83 0.0002340114 27.9907093851 84 0.0002268203 27.9909362054 85 0.0002260255 27.9911622309 86 0.0002256146 27.9913878455 87 0.0002242475 27.9916120930 88 0.0002221922 27.9918342852 89 0.0002216639 27.9920559491 90 0.0002187498 27.9922746989 91 0.0002163989 27.9924910978 92 0.0002086751 27.9926997728 93 0.0002031909 27.9929029638 94 0.0002021351 27.9931050988 95 0.0001923431 27.9932974419 96 0.0001873455 27.9934847874 97 0.0001863817 27.9936711691 98 0.0001753107 27.9938464799 99 0.0001737172 27.9940201971 100 0.0001734383 27.9941936354 101 0.0001715748 27.9943652102 102 0.0001579170 27.9945231271 103 0.0001480804 27.9946712075 104 0.0001377041 27.9948089116 105 0.0001235310 27.9949324427 106 0.0001182905 27.9950507331 107 0.0001157903 27.9951665234 108 0.0001046821 27.9952712055 109 0.0001021251 27.9953733306 110 0.0000997854 27.9954731159 111 0.0000954044 27.9955685204 112 0.0000915829 27.9956601033 113 0.0000896520 27.9957497552 114 0.0000893284 27.9958390836 115 0.0000865790 27.9959256625 116 0.0000818282 27.9960074907 117 0.0000816886 27.9960891793 118 0.0000811340 27.9961703133 119 0.0000760835 27.9962463968 120 0.0000758852 27.9963222820 121 0.0000710021 27.9963932841 122 0.0000697442 27.9964630282 123 0.0000684600 27.9965314882 124 0.0000682352 27.9965997235 125 0.0000657734 27.9966654969 126 0.0000643505 27.9967298474 127 0.0000629837 27.9967928311 128 0.0000612281 27.9968540591 129 0.0000604887 27.9969145478 130 0.0000578224 27.9969723702 131 0.0000565493 27.9970289195 132 0.0000556222 27.9970845417 133 0.0000551820 27.9971397237 134 0.0000546510 27.9971943747 135 0.0000538797 27.9972482543 136 0.0000525588 27.9973008131 137 0.0000511275 27.9973519406 138 0.0000502498 27.9974021904 139 0.0000501841 27.9974523745 140 0.0000487425 27.9975011170 141 0.0000487414 27.9975498584 142 0.0000466592 27.9975965176 143 0.0000466511 27.9976431687 144 0.0000452570 27.9976884257 145 0.0000443728 27.9977327985 146 0.0000440734 27.9977768719 147 0.0000423742 27.9978192462 148 0.0000423477 27.9978615938 149 0.0000408802 27.9979024740 150 0.0000403723 27.9979428464 151 0.0000382341 27.9979810804 152 0.0000378345 27.9980189150 153 0.0000375151 27.9980564301 154 0.0000367492 27.9980931793 155 0.0000366248 27.9981298040 156 0.0000363070 27.9981661110 157 0.0000358818 27.9982019927 158 0.0000357852 27.9982377780 159 0.0000329598 27.9982707378 160 0.0000326293 27.9983033670 161 0.0000325737 27.9983359407 162 0.0000313023 27.9983672430 163 0.0000304025 27.9983976456 164 0.0000301261 27.9984277717 165 0.0000294471 27.9984572187 166 0.0000293000 27.9984865188 167 0.0000290930 27.9985156118 168 0.0000285662 27.9985441780 169 0.0000282527 27.9985724307 170 0.0000278928 27.9986003235 171 0.0000275254 27.9986278489 172 0.0000269491 27.9986547981 173 0.0000254332 27.9986802312 174 0.0000253642 27.9987055954 175 0.0000250614 27.9987306568 176 0.0000250319 27.9987556888 177 0.0000247819 27.9987804707 178 0.0000247472 27.9988052178 179 0.0000243143 27.9988295322 180 0.0000238080 27.9988533402 181 0.0000236033 27.9988769435 182 0.0000233808 27.9989003242 183 0.0000230646 27.9989233888 184 0.0000228922 27.9989462810 185 0.0000217258 27.9989680068 186 0.0000216603 27.9989896671 187 0.0000210742 27.9990107413 188 0.0000210387 27.9990317801 189 0.0000210116 27.9990527916 190 0.0000203833 27.9990731749 191 0.0000199659 27.9990931409 192 0.0000197379 27.9991128788 193 0.0000195798 27.9991324586 194 0.0000195662 27.9991520248 195 0.0000194072 27.9991714320 196 0.0000188294 27.9991902614 197 0.0000183226 27.9992085839 198 0.0000179075 27.9992264915 199 0.0000170785 27.9992435699 200 0.0000170154 27.9992605853 201 0.0000160367 27.9992766220 202 0.0000157692 27.9992923912 203 0.0000153077 27.9993076990 204 0.0000152568 27.9993229557 205 0.0000152419 27.9993381976 206 0.0000150984 27.9993532960 207 0.0000145608 27.9993678568 208 0.0000145309 27.9993823877 209 0.0000144912 27.9993968789 210 0.0000143270 27.9994112059 211 0.0000142299 27.9994254358 212 0.0000141678 27.9994396035 213 0.0000139558 27.9994535593 214 0.0000135865 27.9994671458 215 0.0000135660 27.9994807118 216 0.0000133760 27.9994940878 217 0.0000132044 27.9995072922 218 0.0000131699 27.9995204620 219 0.0000130714 27.9995335334 220 0.0000128537 27.9995463871 221 0.0000124653 27.9995588524 222 0.0000122808 27.9995711332 223 0.0000122248 27.9995833581 224 0.0000122143 27.9995955724 225 0.0000121541 27.9996077265 226 0.0000116838 27.9996194103 227 0.0000114283 27.9996308386 228 0.0000114257 27.9996422643 229 0.0000111788 27.9996534430 230 0.0000109512 27.9996643943 231 0.0000107780 27.9996751723 232 0.0000103758 27.9996855481 233 0.0000103237 27.9996958718 234 0.0000103015 27.9997061733 235 0.0000102757 27.9997164490 236 0.0000102457 27.9997266946 237 0.0000099974 27.9997366921 238 0.0000098977 27.9997465898 239 0.0000097854 27.9997563751 240 0.0000096751 27.9997660502 241 0.0000095118 27.9997755620 242 0.0000094919 27.9997850538 243 0.0000092038 27.9997942577 244 0.0000088580 27.9998031157 245 0.0000088373 27.9998119530 246 0.0000087380 27.9998206910 247 0.0000081715 27.9998288625 248 0.0000081011 27.9998369636 249 0.0000080994 27.9998450630 250 0.0000080618 27.9998531248 251 0.0000079926 27.9998611175 252 0.0000078250 27.9998689425 253 0.0000076634 27.9998766059 254 0.0000075174 27.9998841232 255 0.0000070571 27.9998911803 256 0.0000069662 27.9998981465 257 0.0000069399 27.9999050864 258 0.0000069028 27.9999119892 259 0.0000067223 27.9999187115 260 0.0000065231 27.9999252345 261 0.0000065114 27.9999317459 262 0.0000063125 27.9999380584 263 0.0000062160 27.9999442745 264 0.0000060415 27.9999503160 265 0.0000056164 27.9999559324 266 0.0000055365 27.9999614689 267 0.0000054428 27.9999669117 268 0.0000053575 27.9999722692 269 0.0000051219 27.9999773911 270 0.0000046542 27.9999820454 271 0.0000042652 27.9999863105 272 0.0000038033 27.9999901138 273 0.0000031287 27.9999932425 274 0.0000022953 27.9999955378 275 0.0000022946 27.9999978324 276 0.0000021676 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 6.230175 GB ] [ VIRT MEM : 11.316082 GB ] <<<<< .. .. >>>>> [ WALL TIME: 433.862477 s ] [ CPU TIME: 15490.562675 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 6.230175 GB ] [ VIRT MEM : 11.316082 GB ] <<<<< .. .. >>>>> [ WALL TIME: 433.863296 s ] [ CPU TIME: 15490.621474 s ] <<<<< .. * Saved determinants 1 Wall time: 0:07:21