Date: 10/03/2021 00:53:28 =============== 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_CASPT2 Task server running : tcp://172.28.0.48:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.016310 s ] [ CPU TIME: 0.030806 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.023607 s ] [ CPU TIME: 0.031233 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.034510 s ] [ CPU TIME: 0.032119 s ] <<<<< .. * mo_num 276 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017639 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.046551 s ] [ CPU TIME: 0.033175 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019478 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.160020 s ] [ CPU TIME: 5.918013 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019478 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.196291 s ] [ CPU TIME: 8.258749 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 11483185 * Dimension of the psi arrays 11483185 * N_int 5 Read psi_det * Number of unique beta determinants 1185954 * Number of unique alpha determinants 1185954 Read psi_coef 11483185 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 5.073685 GB ] [ VIRT MEM : 10.079739 GB ] <<<<< .. .. >>>>> [ WALL TIME: 337.614371 s ] [ CPU TIME: 10419.164575 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 : 5.074223 GB ] [ VIRT MEM : 10.079739 GB ] <<<<< .. .. >>>>> [ WALL TIME: 337.630808 s ] [ CPU TIME: 10420.330550 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 1.9837367709 9.9837367709 6 1.9805108914 11.9642476623 7 1.9783634591 13.9426111214 8 1.9762092535 15.9188203749 9 1.9744717880 17.8932921629 10 1.9701492889 19.8634414519 11 1.9644538108 21.8278952627 12 1.9638866427 23.7917819054 13 1.9435162289 25.7352981343 14 1.9171121426 27.6524102769 15 0.0646816548 27.7170919318 16 0.0430653597 27.7601572915 17 0.0222552403 27.7824125318 18 0.0175815584 27.7999940902 19 0.0163055988 27.8162996890 20 0.0144917820 27.8307914710 21 0.0141262837 27.8449177547 22 0.0120340995 27.8569518543 23 0.0114916430 27.8684434973 24 0.0087336317 27.8771771290 25 0.0075185472 27.8846956762 26 0.0074091295 27.8921048057 27 0.0069414454 27.8990462511 28 0.0069079743 27.9059542254 29 0.0065403635 27.9124945890 30 0.0064028864 27.9188974754 31 0.0058501493 27.9247476247 32 0.0043642431 27.9291118678 33 0.0042127844 27.9333246522 34 0.0037601443 27.9370847965 35 0.0034202264 27.9405050230 36 0.0032871818 27.9437922048 37 0.0029714657 27.9467636705 38 0.0027310950 27.9494947655 39 0.0026640918 27.9521588573 40 0.0025384187 27.9546972760 41 0.0025190077 27.9572162837 42 0.0021563940 27.9593726777 43 0.0019952282 27.9613679059 44 0.0019554085 27.9633233145 45 0.0019236568 27.9652469712 46 0.0016599942 27.9669069654 47 0.0014767410 27.9683837064 48 0.0013705365 27.9697542429 49 0.0012799791 27.9710342220 50 0.0012070682 27.9722412902 51 0.0011168937 27.9733581839 52 0.0010958363 27.9744540202 53 0.0010761072 27.9755301274 54 0.0009853682 27.9765154956 55 0.0009571867 27.9774726823 56 0.0009182607 27.9783909430 57 0.0008332843 27.9792242273 58 0.0007997769 27.9800240042 59 0.0007417340 27.9807657382 60 0.0006413069 27.9814070451 61 0.0006378323 27.9820448774 62 0.0005760817 27.9826209590 63 0.0005716144 27.9831925734 64 0.0005655450 27.9837581184 65 0.0005401926 27.9842983110 66 0.0005395524 27.9848378634 67 0.0005145053 27.9853523687 68 0.0004488684 27.9858012370 69 0.0004434233 27.9862446603 70 0.0004394581 27.9866841184 71 0.0003980357 27.9870821542 72 0.0003740941 27.9874562482 73 0.0003706612 27.9878269095 74 0.0003662506 27.9881931601 75 0.0003521164 27.9885452766 76 0.0003449131 27.9888901897 77 0.0003434556 27.9892336453 78 0.0003340218 27.9895676671 79 0.0003055051 27.9898731721 80 0.0002984952 27.9901716673 81 0.0002918777 27.9904635450 82 0.0002832942 27.9907468393 83 0.0002546827 27.9910015220 84 0.0002404775 27.9912419995 85 0.0002392019 27.9914812014 86 0.0002311001 27.9917123015 87 0.0002291802 27.9919414816 88 0.0002285034 27.9921699850 89 0.0002247445 27.9923947295 90 0.0002199243 27.9926146538 91 0.0002144965 27.9928291503 92 0.0002130396 27.9930421899 93 0.0002065349 27.9932487249 94 0.0002062833 27.9934550081 95 0.0001887538 27.9936437620 96 0.0001852915 27.9938290535 97 0.0001757767 27.9940048302 98 0.0001742579 27.9941790881 99 0.0001720336 27.9943511217 100 0.0001528927 27.9945040143 101 0.0001335543 27.9946375686 102 0.0001331856 27.9947707542 103 0.0001330034 27.9949037577 104 0.0001265800 27.9950303376 105 0.0001242647 27.9951546023 106 0.0001167840 27.9952713863 107 0.0001126323 27.9953840186 108 0.0001073677 27.9954913863 109 0.0001039275 27.9955953138 110 0.0000976253 27.9956929391 111 0.0000964582 27.9957893973 112 0.0000944588 27.9958838561 113 0.0000893213 27.9959731774 114 0.0000880794 27.9960612568 115 0.0000852807 27.9961465376 116 0.0000807211 27.9962272586 117 0.0000804611 27.9963077197 118 0.0000765270 27.9963842467 119 0.0000762551 27.9964605018 120 0.0000757165 27.9965362184 121 0.0000739369 27.9966101553 122 0.0000726447 27.9966828000 123 0.0000726361 27.9967554361 124 0.0000682957 27.9968237319 125 0.0000681377 27.9968918696 126 0.0000652178 27.9969570873 127 0.0000622385 27.9970193258 128 0.0000583877 27.9970777135 129 0.0000581307 27.9971358442 130 0.0000580415 27.9971938857 131 0.0000558763 27.9972497620 132 0.0000553733 27.9973051353 133 0.0000553293 27.9973604646 134 0.0000552049 27.9974156695 135 0.0000544327 27.9974701022 136 0.0000540983 27.9975242005 137 0.0000505652 27.9975747658 138 0.0000504018 27.9976251675 139 0.0000493175 27.9976744850 140 0.0000482936 27.9977227787 141 0.0000480449 27.9977708235 142 0.0000457586 27.9978165821 143 0.0000446573 27.9978612394 144 0.0000437082 27.9979049476 145 0.0000435431 27.9979484907 146 0.0000425991 27.9979910898 147 0.0000401033 27.9980311931 148 0.0000400781 27.9980712713 149 0.0000394555 27.9981107268 150 0.0000394164 27.9981501432 151 0.0000389886 27.9981891318 152 0.0000389743 27.9982281061 153 0.0000385473 27.9982666534 154 0.0000377078 27.9983043612 155 0.0000365803 27.9983409414 156 0.0000364741 27.9983774155 157 0.0000363134 27.9984137289 158 0.0000343721 27.9984481010 159 0.0000341834 27.9984822844 160 0.0000338682 27.9985161525 161 0.0000332943 27.9985494468 162 0.0000315351 27.9985809819 163 0.0000314129 27.9986123948 164 0.0000302344 27.9986426292 165 0.0000283974 27.9986710266 166 0.0000283314 27.9986993580 167 0.0000283221 27.9987276802 168 0.0000269693 27.9987546495 169 0.0000265204 27.9987811698 170 0.0000264564 27.9988076263 171 0.0000261487 27.9988337750 172 0.0000254946 27.9988592696 173 0.0000250599 27.9988843295 174 0.0000247195 27.9989090490 175 0.0000237342 27.9989327832 176 0.0000235812 27.9989563644 177 0.0000230497 27.9989794142 178 0.0000230090 27.9990024231 179 0.0000228945 27.9990253176 180 0.0000226458 27.9990479634 181 0.0000226232 27.9990705867 182 0.0000223440 27.9990929306 183 0.0000212926 27.9991142233 184 0.0000207604 27.9991349837 185 0.0000196082 27.9991545918 186 0.0000190869 27.9991736787 187 0.0000188972 27.9991925759 188 0.0000186604 27.9992112363 189 0.0000186081 27.9992298444 190 0.0000178804 27.9992477248 191 0.0000176813 27.9992654061 192 0.0000170608 27.9992824669 193 0.0000169689 27.9992994358 194 0.0000165529 27.9993159886 195 0.0000164249 27.9993324135 196 0.0000160616 27.9993484751 197 0.0000158226 27.9993642977 198 0.0000154040 27.9993797016 199 0.0000150787 27.9993947803 200 0.0000147517 27.9994095320 201 0.0000137833 27.9994233153 202 0.0000137454 27.9994370607 203 0.0000136832 27.9994507439 204 0.0000133924 27.9994641363 205 0.0000130924 27.9994772286 206 0.0000129340 27.9994901626 207 0.0000128428 27.9995030054 208 0.0000126622 27.9995156677 209 0.0000125901 27.9995282578 210 0.0000125035 27.9995407613 211 0.0000119499 27.9995527112 212 0.0000114747 27.9995641858 213 0.0000114448 27.9995756306 214 0.0000113840 27.9995870146 215 0.0000113520 27.9995983667 216 0.0000112897 27.9996096563 217 0.0000112049 27.9996208612 218 0.0000107879 27.9996316491 219 0.0000107826 27.9996424317 220 0.0000105932 27.9996530249 221 0.0000104745 27.9996634994 222 0.0000104734 27.9996739728 223 0.0000101213 27.9996840941 224 0.0000099503 27.9996940444 225 0.0000099380 27.9997039824 226 0.0000098383 27.9997138207 227 0.0000097868 27.9997236075 228 0.0000095319 27.9997331394 229 0.0000094839 27.9997426232 230 0.0000092039 27.9997518271 231 0.0000091312 27.9997609584 232 0.0000090801 27.9997700385 233 0.0000088982 27.9997789367 234 0.0000088930 27.9997878297 235 0.0000086090 27.9997964387 236 0.0000084998 27.9998049385 237 0.0000083824 27.9998133209 238 0.0000080534 27.9998213743 239 0.0000080158 27.9998293900 240 0.0000077906 27.9998371806 241 0.0000074744 27.9998446551 242 0.0000074604 27.9998521154 243 0.0000072046 27.9998593201 244 0.0000070803 27.9998664003 245 0.0000069607 27.9998733611 246 0.0000068958 27.9998802569 247 0.0000068662 27.9998871231 248 0.0000067491 27.9998938721 249 0.0000064530 27.9999003252 250 0.0000064107 27.9999067359 251 0.0000060119 27.9999127477 252 0.0000055809 27.9999183287 253 0.0000055300 27.9999238587 254 0.0000053510 27.9999292097 255 0.0000050523 27.9999342620 256 0.0000050318 27.9999392938 257 0.0000049886 27.9999442824 258 0.0000048740 27.9999491564 259 0.0000047391 27.9999538955 260 0.0000043245 27.9999582200 261 0.0000038581 27.9999620781 262 0.0000037512 27.9999658293 263 0.0000037424 27.9999695717 264 0.0000035014 27.9999730731 265 0.0000032966 27.9999763697 266 0.0000028503 27.9999792200 267 0.0000027301 27.9999819501 268 0.0000027182 27.9999846683 269 0.0000025742 27.9999872425 270 0.0000023919 27.9999896344 271 0.0000020307 27.9999916652 272 0.0000018990 27.9999935642 273 0.0000017405 27.9999953046 274 0.0000016672 27.9999969718 275 0.0000016234 27.9999985952 276 0.0000014048 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 5.088566 GB ] [ VIRT MEM : 10.193748 GB ] <<<<< .. .. >>>>> [ WALL TIME: 337.673534 s ] [ CPU TIME: 10423.368554 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 5.088566 GB ] [ VIRT MEM : 10.193748 GB ] <<<<< .. .. >>>>> [ WALL TIME: 337.674415 s ] [ CPU TIME: 10423.431915 s ] <<<<< .. * Saved determinants 1 Wall time: 0:05:44