Date: 07/11/2020 22:30:31 =============== 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 : benzene Task server running : tcp://172.28.0.231:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.039312 s ] [ CPU TIME: 0.033669 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056050 s ] [ CPU TIME: 0.034415 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.073936 s ] [ CPU TIME: 0.035512 s ] <<<<< .. * mo_num 264 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017628 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.090478 s ] [ CPU TIME: 0.036690 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.192209 s ] [ CPU TIME: 1.948546 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.226720 s ] [ CPU TIME: 4.083923 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 10485760 * Dimension of the psi arrays 10485760 * N_int 5 Read psi_det * Number of unique beta determinants 1161323 * Number of unique alpha determinants 1142526 Read psi_coef 10485760 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 4.630981 GB ] [ VIRT MEM : 9.628716 GB ] <<<<< .. .. >>>>> [ WALL TIME: 321.383308 s ] [ CPU TIME: 11493.641710 s ] <<<<< .. * Number of active MOs 258 * Number of core MOs 6 * Number of inactive MOs 0 Core MOs: 1 2 3 4 5 6 Active MOs: 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 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 .. >>>>> [ RES MEM : 4.631695 GB ] [ VIRT MEM : 9.628716 GB ] <<<<< .. .. >>>>> [ WALL TIME: 321.396545 s ] [ CPU TIME: 11494.583144 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 2.0000000000 10.0000000000 6 2.0000000000 12.0000000000 7 1.9870222041 13.9870222041 8 1.9848858218 15.9719080259 9 1.9848590355 17.9567670614 10 1.9814392710 19.9382063325 11 1.9813847535 21.9195910860 12 1.9792617241 23.8988528100 13 1.9791353186 25.8779881286 14 1.9765770446 27.8545651732 15 1.9765327621 29.8310979353 16 1.9737223643 31.8048202997 17 1.9734823591 33.7783026588 18 1.9734757816 35.7517784404 19 1.9678895437 37.7196679840 20 1.9369830765 39.6566510606 21 1.9334435234 41.5900945840 22 0.0537814906 41.6438760746 23 0.0509158627 41.6947919372 24 0.0183248733 41.7131168106 25 0.0136757078 41.7267925184 26 0.0136670096 41.7404595280 27 0.0134469373 41.7539064653 28 0.0134286009 41.7673350662 29 0.0118440842 41.7791791504 30 0.0114651969 41.7906443473 31 0.0099414347 41.8005857820 32 0.0099329531 41.8105187351 33 0.0094656595 41.8199843946 34 0.0094558153 41.8294402099 35 0.0093321157 41.8387723256 36 0.0079012782 41.8466736038 37 0.0067823187 41.8534559225 38 0.0066267369 41.8600826594 39 0.0057022474 41.8657849068 40 0.0056080879 41.8713929946 41 0.0055723632 41.8769653578 42 0.0053086058 41.8822739636 43 0.0052989227 41.8875728863 44 0.0050961258 41.8926690121 45 0.0050764095 41.8977454217 46 0.0046834925 41.9024289142 47 0.0046834522 41.9071123664 48 0.0042505692 41.9113629356 49 0.0039000420 41.9152629776 50 0.0038867228 41.9191497004 51 0.0035025121 41.9226522125 52 0.0035003930 41.9261526055 53 0.0028238817 41.9289764872 54 0.0028233978 41.9317998850 55 0.0026823608 41.9344822459 56 0.0026511012 41.9371333470 57 0.0022694720 41.9394028190 58 0.0022661233 41.9416689423 59 0.0022202670 41.9438892094 60 0.0021362772 41.9460254866 61 0.0021331631 41.9481586497 62 0.0019606208 41.9501192705 63 0.0019369735 41.9520562440 64 0.0017328100 41.9537890540 65 0.0015638615 41.9553529155 66 0.0015611274 41.9569140430 67 0.0012768387 41.9581908817 68 0.0012765499 41.9594674316 69 0.0012700366 41.9607374682 70 0.0012482566 41.9619857248 71 0.0012472600 41.9632329848 72 0.0012359685 41.9644689533 73 0.0010893768 41.9655583300 74 0.0010472094 41.9666055395 75 0.0010336758 41.9676392152 76 0.0010336625 41.9686728778 77 0.0009781314 41.9696510092 78 0.0009215320 41.9705725413 79 0.0009210066 41.9714935479 80 0.0008792138 41.9723727617 81 0.0008172322 41.9731899939 82 0.0008167008 41.9740066947 83 0.0007912360 41.9747979307 84 0.0007902755 41.9755882061 85 0.0007365706 41.9763247767 86 0.0006614927 41.9769862694 87 0.0006529741 41.9776392435 88 0.0006520009 41.9782912444 89 0.0005915278 41.9788827722 90 0.0005356059 41.9794183781 91 0.0005352570 41.9799536350 92 0.0005312048 41.9804848399 93 0.0005126103 41.9809974501 94 0.0004950822 41.9814925323 95 0.0004947653 41.9819872976 96 0.0004800646 41.9824673622 97 0.0004716344 41.9829389966 98 0.0004708851 41.9834098817 99 0.0004704244 41.9838803062 100 0.0004194456 41.9842997518 101 0.0004073122 41.9847070640 102 0.0003966137 41.9851036777 103 0.0003961440 41.9854998217 104 0.0003337869 41.9858336086 105 0.0003328369 41.9861664455 106 0.0003193914 41.9864858369 107 0.0003187326 41.9868045695 108 0.0003033584 41.9871079279 109 0.0002903935 41.9873983214 110 0.0002902844 41.9876886058 111 0.0002876199 41.9879762257 112 0.0002874329 41.9882636586 113 0.0002843185 41.9885479771 114 0.0002836033 41.9888315804 115 0.0002795806 41.9891111609 116 0.0002695687 41.9893807296 117 0.0002667552 41.9896474848 118 0.0002644180 41.9899119028 119 0.0002523101 41.9901642129 120 0.0002439699 41.9904081828 121 0.0002439283 41.9906521111 122 0.0002262085 41.9908783196 123 0.0002150784 41.9910933980 124 0.0002129944 41.9913063924 125 0.0002014592 41.9915078516 126 0.0001995540 41.9917074057 127 0.0001993356 41.9919067412 128 0.0001976539 41.9921043952 129 0.0001974485 41.9923018437 130 0.0001942297 41.9924960734 131 0.0001940437 41.9926901172 132 0.0001806356 41.9928707528 133 0.0001750737 41.9930458265 134 0.0001750151 41.9932208415 135 0.0001708767 41.9933917182 136 0.0001705158 41.9935622341 137 0.0001684377 41.9937306718 138 0.0001661577 41.9938968295 139 0.0001507349 41.9940475644 140 0.0001482186 41.9941957830 141 0.0001478992 41.9943436823 142 0.0001430414 41.9944867237 143 0.0001379920 41.9946247157 144 0.0001374693 41.9947621850 145 0.0001372160 41.9948994010 146 0.0001371519 41.9950365528 147 0.0001369149 41.9951734678 148 0.0001368852 41.9953103530 149 0.0001316367 41.9954419896 150 0.0001299187 41.9955719084 151 0.0001191412 41.9956910496 152 0.0001114937 41.9958025433 153 0.0001114166 41.9959139599 154 0.0001111193 41.9960250792 155 0.0001095960 41.9961346752 156 0.0001093466 41.9962440218 157 0.0001053347 41.9963493566 158 0.0001052972 41.9964546538 159 0.0000990562 41.9965537100 160 0.0000989914 41.9966527014 161 0.0000965721 41.9967492735 162 0.0000965138 41.9968457874 163 0.0000947815 41.9969405688 164 0.0000798770 41.9970204458 165 0.0000797039 41.9971001497 166 0.0000787267 41.9971788765 167 0.0000731267 41.9972520032 168 0.0000729558 41.9973249590 169 0.0000651219 41.9973900809 170 0.0000651049 41.9974551858 171 0.0000643116 41.9975194974 172 0.0000641163 41.9975836137 173 0.0000636247 41.9976472384 174 0.0000627599 41.9977099983 175 0.0000618419 41.9977718402 176 0.0000578292 41.9978296694 177 0.0000532584 41.9978829278 178 0.0000530541 41.9979359819 179 0.0000530192 41.9979890011 180 0.0000529253 41.9980419265 181 0.0000502827 41.9980922092 182 0.0000497256 41.9981419348 183 0.0000496486 41.9981915834 184 0.0000494857 41.9982410690 185 0.0000480149 41.9982890840 186 0.0000466810 41.9983357650 187 0.0000459672 41.9983817321 188 0.0000449264 41.9984266586 189 0.0000447534 41.9984714120 190 0.0000442982 41.9985157102 191 0.0000416555 41.9985573658 192 0.0000409284 41.9985982941 193 0.0000388274 41.9986371215 194 0.0000386630 41.9986757844 195 0.0000377716 41.9987135560 196 0.0000367769 41.9987503329 197 0.0000367628 41.9987870957 198 0.0000357454 41.9988228411 199 0.0000355335 41.9988583747 200 0.0000341332 41.9988925079 201 0.0000340032 41.9989265111 202 0.0000337615 41.9989602726 203 0.0000318567 41.9989921293 204 0.0000306947 41.9990228239 205 0.0000305477 41.9990533717 206 0.0000301000 41.9990834717 207 0.0000295584 41.9991130301 208 0.0000295485 41.9991425786 209 0.0000290658 41.9991716445 210 0.0000287768 41.9992004213 211 0.0000287561 41.9992291774 212 0.0000286897 41.9992578671 213 0.0000273196 41.9992851867 214 0.0000256188 41.9993108054 215 0.0000249448 41.9993357502 216 0.0000248184 41.9993605686 217 0.0000243462 41.9993849148 218 0.0000241026 41.9994090173 219 0.0000240797 41.9994330971 220 0.0000230084 41.9994561055 221 0.0000227425 41.9994788480 222 0.0000208557 41.9994997036 223 0.0000205505 41.9995202541 224 0.0000204825 41.9995407366 225 0.0000204620 41.9995611986 226 0.0000204100 41.9995816087 227 0.0000197374 41.9996013461 228 0.0000189387 41.9996202848 229 0.0000187307 41.9996390155 230 0.0000173354 41.9996563510 231 0.0000172407 41.9996735917 232 0.0000159121 41.9996895038 233 0.0000158968 41.9997054006 234 0.0000158897 41.9997212902 235 0.0000158673 41.9997371575 236 0.0000155704 41.9997527279 237 0.0000154190 41.9997681469 238 0.0000139036 41.9997820506 239 0.0000137356 41.9997957862 240 0.0000131166 41.9998089028 241 0.0000121798 41.9998210826 242 0.0000121465 41.9998332291 243 0.0000121261 41.9998453551 244 0.0000121149 41.9998574701 245 0.0000114499 41.9998689199 246 0.0000113512 41.9998802712 247 0.0000109313 41.9998912024 248 0.0000102946 41.9999014971 249 0.0000102882 41.9999117853 250 0.0000096545 41.9999214398 251 0.0000081980 41.9999296378 252 0.0000081780 41.9999378158 253 0.0000080659 41.9999458817 254 0.0000075271 41.9999534088 255 0.0000075164 41.9999609252 256 0.0000068212 41.9999677464 257 0.0000053157 41.9999730621 258 0.0000051098 41.9999781719 259 0.0000040432 41.9999822151 260 0.0000040218 41.9999862369 261 0.0000038624 41.9999900993 262 0.0000038468 41.9999939462 263 0.0000038079 41.9999977541 264 0.0000022459 42.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 4.644836 GB ] [ VIRT MEM : 9.742657 GB ] <<<<< .. .. >>>>> [ WALL TIME: 321.448932 s ] [ CPU TIME: 11498.282063 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 4.644836 GB ] [ VIRT MEM : 9.742657 GB ] <<<<< .. .. >>>>> [ WALL TIME: 321.450018 s ] [ CPU TIME: 11498.359846 s ] <<<<< .. * Saved determinants 1 Wall time: 0:05:31