Date: 15/02/2021 08:33:24 =============== 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://172.28.1.32:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.021284 s ] [ CPU TIME: 0.033427 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.040054 s ] [ CPU TIME: 0.033890 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.046652 s ] [ CPU TIME: 0.034691 s ] <<<<< .. * mo_num 276 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017639 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.055737 s ] [ CPU TIME: 0.035718 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.208509 s ] [ CPU TIME: 8.173555 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.233963 s ] [ CPU TIME: 9.851233 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 14611860 * Dimension of the psi arrays 14611860 * N_int 5 Read psi_det * Number of unique beta determinants 1319457 * Number of unique alpha determinants 1319457 Read psi_coef 14611860 2 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 7.380951 GB ] [ VIRT MEM : 12.357983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 570.741171 s ] [ CPU TIME: 21948.948194 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 : 7.381153 GB ] [ VIRT MEM : 12.357983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 570.775660 s ] [ CPU TIME: 21951.392739 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 1.9839556796 9.9839556796 6 1.9803340921 11.9642897717 7 1.9788088268 13.9430985985 8 1.9764080832 15.9195066818 9 1.9748550637 17.8943617455 10 1.9710179518 19.8653796973 11 1.9651776157 21.8305573130 12 1.9646158669 23.7951731799 13 1.9487025886 25.7438757686 14 1.4682531290 27.2121288975 15 0.5113011571 27.7234300546 16 0.0361642359 27.7595942906 17 0.0223668276 27.7819611182 18 0.0177587030 27.7997198212 19 0.0151231619 27.8148429831 20 0.0139119374 27.8287549205 21 0.0134709427 27.8422258631 22 0.0118993761 27.8541252392 23 0.0113203086 27.8654455479 24 0.0085604632 27.8740060110 25 0.0075287445 27.8815347555 26 0.0071169079 27.8886516634 27 0.0067318694 27.8953835328 28 0.0066380371 27.9020215699 29 0.0064622884 27.9084838583 30 0.0064280354 27.9149118936 31 0.0062493615 27.9211612552 32 0.0054221557 27.9265834108 33 0.0045328735 27.9311162844 34 0.0041154334 27.9352317177 35 0.0040160109 27.9392477286 36 0.0034235107 27.9426712393 37 0.0031859425 27.9458571818 38 0.0028783428 27.9487355245 39 0.0027057683 27.9514412928 40 0.0026167012 27.9540579940 41 0.0025020099 27.9565600039 42 0.0021984345 27.9587584384 43 0.0021273012 27.9608857395 44 0.0019000411 27.9627857806 45 0.0018247711 27.9646105517 46 0.0016329372 27.9662434888 47 0.0015070075 27.9677504964 48 0.0014763841 27.9692268804 49 0.0013559136 27.9705827940 50 0.0012848602 27.9718676542 51 0.0012202566 27.9730879109 52 0.0010937471 27.9741816580 53 0.0010362680 27.9752179261 54 0.0009733412 27.9761912673 55 0.0009341699 27.9771254372 56 0.0008949554 27.9780203926 57 0.0008162115 27.9788366041 58 0.0007794366 27.9796160407 59 0.0006902886 27.9803063293 60 0.0006670425 27.9809733718 61 0.0006322941 27.9816056658 62 0.0006223184 27.9822279843 63 0.0005714612 27.9827994454 64 0.0005618934 27.9833613388 65 0.0005608270 27.9839221658 66 0.0005297383 27.9844519041 67 0.0005292364 27.9849811405 68 0.0005015424 27.9854826830 69 0.0004454896 27.9859281725 70 0.0004371082 27.9863652807 71 0.0004102242 27.9867755049 72 0.0003660162 27.9871415211 73 0.0003608304 27.9875023515 74 0.0003588964 27.9878612479 75 0.0003511007 27.9882123485 76 0.0003445092 27.9885568577 77 0.0003380862 27.9888949439 78 0.0003322664 27.9892272103 79 0.0003270912 27.9895543015 80 0.0002969824 27.9898512838 81 0.0002878672 27.9901391510 82 0.0002778889 27.9904170399 83 0.0002670338 27.9906840737 84 0.0002610182 27.9909450919 85 0.0002437421 27.9911888340 86 0.0002369827 27.9914258168 87 0.0002251119 27.9916509287 88 0.0002249680 27.9918758967 89 0.0002241697 27.9921000664 90 0.0002217505 27.9923218168 91 0.0002190237 27.9925408405 92 0.0002104728 27.9927513133 93 0.0002014162 27.9929527295 94 0.0002007653 27.9931534948 95 0.0001895455 27.9933430403 96 0.0001848298 27.9935278701 97 0.0001831146 27.9937109847 98 0.0001776177 27.9938886024 99 0.0001705632 27.9940591657 100 0.0001680434 27.9942272091 101 0.0001677242 27.9943949333 102 0.0001577396 27.9945526729 103 0.0001500816 27.9947027544 104 0.0001352784 27.9948380328 105 0.0001318532 27.9949698860 106 0.0001186623 27.9950885483 107 0.0001101296 27.9951986779 108 0.0001074196 27.9953060975 109 0.0001038335 27.9954099309 110 0.0001020687 27.9955119996 111 0.0000941182 27.9956061178 112 0.0000927605 27.9956988783 113 0.0000898856 27.9957887639 114 0.0000895021 27.9958782660 115 0.0000862931 27.9959645591 116 0.0000831106 27.9960476697 117 0.0000783442 27.9961260139 118 0.0000777192 27.9962037331 119 0.0000759620 27.9962796951 120 0.0000739263 27.9963536214 121 0.0000728069 27.9964264284 122 0.0000721079 27.9964985363 123 0.0000682001 27.9965667364 124 0.0000678750 27.9966346113 125 0.0000671291 27.9967017404 126 0.0000648506 27.9967665911 127 0.0000638814 27.9968304725 128 0.0000629762 27.9968934487 129 0.0000608864 27.9969543351 130 0.0000601401 27.9970144752 131 0.0000577969 27.9970722721 132 0.0000565320 27.9971288041 133 0.0000547974 27.9971836015 134 0.0000539415 27.9972375430 135 0.0000527482 27.9972902913 136 0.0000517614 27.9973420527 137 0.0000509002 27.9973929529 138 0.0000499036 27.9974428564 139 0.0000495400 27.9974923965 140 0.0000491482 27.9975415447 141 0.0000484232 27.9975899679 142 0.0000481322 27.9976381001 143 0.0000469473 27.9976850474 144 0.0000464873 27.9977315347 145 0.0000436817 27.9977752164 146 0.0000429467 27.9978181631 147 0.0000417012 27.9978598643 148 0.0000412932 27.9979011575 149 0.0000409965 27.9979421540 150 0.0000403923 27.9979825463 151 0.0000399139 27.9980224602 152 0.0000395855 27.9980620457 153 0.0000386859 27.9981007316 154 0.0000370582 27.9981377898 155 0.0000357832 27.9981735730 156 0.0000348537 27.9982084267 157 0.0000346776 27.9982431043 158 0.0000343346 27.9982774389 159 0.0000338584 27.9983112973 160 0.0000332368 27.9983445341 161 0.0000328009 27.9983773350 162 0.0000319593 27.9984092943 163 0.0000305927 27.9984398870 164 0.0000301543 27.9984700413 165 0.0000298303 27.9984998716 166 0.0000295134 27.9985293850 167 0.0000284417 27.9985578266 168 0.0000283469 27.9985861736 169 0.0000282136 27.9986143872 170 0.0000279064 27.9986422935 171 0.0000266722 27.9986689657 172 0.0000264461 27.9986954118 173 0.0000262051 27.9987216168 174 0.0000259013 27.9987475181 175 0.0000257549 27.9987732730 176 0.0000256472 27.9987989203 177 0.0000250308 27.9988239511 178 0.0000246326 27.9988485836 179 0.0000237601 27.9988723437 180 0.0000231600 27.9988955037 181 0.0000229310 27.9989184347 182 0.0000225599 27.9989409946 183 0.0000221781 27.9989631728 184 0.0000218114 27.9989849842 185 0.0000216475 27.9990066316 186 0.0000207689 27.9990274006 187 0.0000204152 27.9990478158 188 0.0000201354 27.9990679512 189 0.0000195088 27.9990874600 190 0.0000191037 27.9991065637 191 0.0000190683 27.9991256320 192 0.0000185272 27.9991441592 193 0.0000185163 27.9991626755 194 0.0000184536 27.9991811291 195 0.0000182344 27.9991993635 196 0.0000175291 27.9992168926 197 0.0000173209 27.9992342135 198 0.0000171284 27.9992513419 199 0.0000167209 27.9992680628 200 0.0000160980 27.9992841608 201 0.0000156720 27.9992998328 202 0.0000153873 27.9993152201 203 0.0000151221 27.9993303422 204 0.0000149413 27.9993452835 205 0.0000148689 27.9993601524 206 0.0000146781 27.9993748304 207 0.0000144515 27.9993892820 208 0.0000144231 27.9994037051 209 0.0000141141 27.9994178192 210 0.0000138821 27.9994317014 211 0.0000132504 27.9994449518 212 0.0000132271 27.9994581788 213 0.0000131752 27.9994713540 214 0.0000131602 27.9994845142 215 0.0000129021 27.9994974163 216 0.0000126474 27.9995100637 217 0.0000124903 27.9995225540 218 0.0000124363 27.9995349904 219 0.0000123295 27.9995473199 220 0.0000122692 27.9995595891 221 0.0000120399 27.9995716290 222 0.0000120027 27.9995836317 223 0.0000119798 27.9995956115 224 0.0000117087 27.9996073202 225 0.0000113764 27.9996186967 226 0.0000112549 27.9996299516 227 0.0000111773 27.9996411289 228 0.0000109590 27.9996520879 229 0.0000108935 27.9996629814 230 0.0000108794 27.9996738608 231 0.0000107131 27.9996845738 232 0.0000105434 27.9996951172 233 0.0000103571 27.9997054743 234 0.0000100910 27.9997155652 235 0.0000100305 27.9997255957 236 0.0000097788 27.9997353745 237 0.0000096872 27.9997450617 238 0.0000096844 27.9997547461 239 0.0000096536 27.9997643997 240 0.0000093569 27.9997737566 241 0.0000092929 27.9997830495 242 0.0000092713 27.9997923207 243 0.0000091000 27.9998014207 244 0.0000089075 27.9998103282 245 0.0000087388 27.9998190670 246 0.0000083571 27.9998274241 247 0.0000081660 27.9998355901 248 0.0000080754 27.9998436655 249 0.0000079290 27.9998515945 250 0.0000078501 27.9998594446 251 0.0000078169 27.9998672615 252 0.0000073888 27.9998746503 253 0.0000073086 27.9998819589 254 0.0000071708 27.9998891297 255 0.0000069483 27.9998960780 256 0.0000068523 27.9999029303 257 0.0000067606 27.9999096910 258 0.0000066625 27.9999163534 259 0.0000063304 27.9999226839 260 0.0000062854 27.9999289693 261 0.0000062844 27.9999352538 262 0.0000059127 27.9999411665 263 0.0000058661 27.9999470325 264 0.0000056103 27.9999526428 265 0.0000055120 27.9999581548 266 0.0000053420 27.9999634968 267 0.0000051478 27.9999686446 268 0.0000051145 27.9999737591 269 0.0000049617 27.9999787207 270 0.0000043413 27.9999830620 271 0.0000039510 27.9999870131 272 0.0000037100 27.9999907231 273 0.0000030218 27.9999937449 274 0.0000023712 27.9999961161 275 0.0000019532 27.9999980693 276 0.0000019307 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 7.389839 GB ] [ VIRT MEM : 12.470852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 570.820338 s ] [ CPU TIME: 21954.527283 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 7.389839 GB ] [ VIRT MEM : 12.470852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 570.821281 s ] [ CPU TIME: 21954.594749 s ] <<<<< .. * Saved determinants 1 Wall time: 0:09:38