Date: 25/02/2021 15:49:16 =============== 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://172.28.1.8:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.023455 s ] [ CPU TIME: 0.031139 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.031995 s ] [ CPU TIME: 0.031612 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.046689 s ] [ CPU TIME: 0.032358 s ] <<<<< .. * mo_num 276 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017639 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.057784 s ] [ CPU TIME: 0.033441 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.155389 s ] [ CPU TIME: 1.713795 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.183829 s ] [ CPU TIME: 3.526620 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 11581751 * Dimension of the psi arrays 11581751 * N_int 5 Read psi_det * Number of unique beta determinants 1264004 * Number of unique alpha determinants 1264004 Read psi_coef 11581751 2 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 5.897938 GB ] [ VIRT MEM : 10.882412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 411.596233 s ] [ CPU TIME: 14144.443510 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 : 5.897968 GB ] [ VIRT MEM : 10.882412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 411.611365 s ] [ CPU TIME: 14145.516687 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 1.9839523822 9.9839523822 6 1.9800205877 11.9639729699 7 1.9791353695 13.9431083394 8 1.9765446009 15.9196529402 9 1.9752238873 17.8948768275 10 1.9711594616 19.8660362892 11 1.9642544565 21.8302907457 12 1.9639423935 23.7942331392 13 1.9283088245 25.7225419637 14 1.0085745965 26.7311165602 15 0.9775052105 27.7086217707 16 0.0469650941 27.7555868648 17 0.0237151702 27.7793020350 18 0.0188759346 27.7981779695 19 0.0148215127 27.8129994823 20 0.0136708405 27.8266703227 21 0.0131975645 27.8398678872 22 0.0117307890 27.8515986762 23 0.0111687792 27.8627674554 24 0.0094938860 27.8722613414 25 0.0084381180 27.8806994594 26 0.0075264067 27.8882258661 27 0.0065797611 27.8948056272 28 0.0065566738 27.9013623011 29 0.0063978159 27.9077601169 30 0.0063136220 27.9140737390 31 0.0057932762 27.9198670152 32 0.0050324724 27.9248994876 33 0.0047907298 27.9296902174 34 0.0041824159 27.9338726333 35 0.0038817160 27.9377543494 36 0.0037806384 27.9415349877 37 0.0031129856 27.9446479733 38 0.0027265433 27.9473745166 39 0.0027188912 27.9500934079 40 0.0026980617 27.9527914696 41 0.0024766340 27.9552681036 42 0.0023877830 27.9576558865 43 0.0020896049 27.9597454914 44 0.0019367432 27.9616822346 45 0.0018674170 27.9635496516 46 0.0017242289 27.9652738806 47 0.0015972753 27.9668711559 48 0.0015034159 27.9683745718 49 0.0013095651 27.9696841369 50 0.0012762766 27.9709604135 51 0.0012042424 27.9721646559 52 0.0010902682 27.9732549241 53 0.0010497115 27.9743046356 54 0.0010000147 27.9753046504 55 0.0009596802 27.9762643306 56 0.0009208652 27.9771851958 57 0.0008894936 27.9780746894 58 0.0008662360 27.9789409253 59 0.0007898020 27.9797307273 60 0.0007144414 27.9804451687 61 0.0006869405 27.9811321092 62 0.0006287557 27.9817608649 63 0.0005816287 27.9823424936 64 0.0005682716 27.9829107652 65 0.0005675652 27.9834783304 66 0.0005411877 27.9840195180 67 0.0005195523 27.9845390704 68 0.0004901352 27.9850292056 69 0.0004380054 27.9854672110 70 0.0004330453 27.9859002562 71 0.0004066616 27.9863069178 72 0.0003681865 27.9866751044 73 0.0003620609 27.9870371652 74 0.0003585077 27.9873956729 75 0.0003552548 27.9877509277 76 0.0003541702 27.9881050980 77 0.0003365827 27.9884416807 78 0.0003348599 27.9887765406 79 0.0003248632 27.9891014038 80 0.0003121813 27.9894135852 81 0.0002866204 27.9897002055 82 0.0002777937 27.9899779992 83 0.0002695881 27.9902475873 84 0.0002525514 27.9905001387 85 0.0002369391 27.9907370778 86 0.0002366213 27.9909736991 87 0.0002351168 27.9912088159 88 0.0002327199 27.9914415358 89 0.0002260411 27.9916675769 90 0.0002184160 27.9918859929 91 0.0002146026 27.9921005955 92 0.0002007846 27.9923013802 93 0.0001967201 27.9924981002 94 0.0001958445 27.9926939447 95 0.0001936369 27.9928875817 96 0.0001935641 27.9930811457 97 0.0001902178 27.9932713636 98 0.0001719721 27.9934433356 99 0.0001718122 27.9936151479 100 0.0001715544 27.9937867023 101 0.0001666036 27.9939533059 102 0.0001598102 27.9941131161 103 0.0001597333 27.9942728494 104 0.0001446717 27.9944175211 105 0.0001363424 27.9945538635 106 0.0001219748 27.9946758383 107 0.0001171786 27.9947930168 108 0.0001130253 27.9949060422 109 0.0001039739 27.9950100161 110 0.0001033785 27.9951133946 111 0.0001013619 27.9952147565 112 0.0000992879 27.9953140444 113 0.0000925464 27.9954065907 114 0.0000910979 27.9954976887 115 0.0000887403 27.9955864290 116 0.0000880658 27.9956744948 117 0.0000835991 27.9957580938 118 0.0000817405 27.9958398343 119 0.0000815358 27.9959213702 120 0.0000763331 27.9959977032 121 0.0000759765 27.9960736797 122 0.0000756052 27.9961492849 123 0.0000752328 27.9962245178 124 0.0000729061 27.9962974238 125 0.0000719117 27.9963693355 126 0.0000696770 27.9964390125 127 0.0000683034 27.9965073159 128 0.0000679464 27.9965752622 129 0.0000670769 27.9966423392 130 0.0000628881 27.9967052273 131 0.0000624619 27.9967676893 132 0.0000598644 27.9968275536 133 0.0000571284 27.9968846821 134 0.0000557463 27.9969404284 135 0.0000549021 27.9969953305 136 0.0000542613 27.9970495918 137 0.0000530945 27.9971026863 138 0.0000509775 27.9971536638 139 0.0000509700 27.9972046338 140 0.0000506899 27.9972553237 141 0.0000506743 27.9973059980 142 0.0000496141 27.9973556120 143 0.0000495918 27.9974052039 144 0.0000483524 27.9974535563 145 0.0000480328 27.9975015890 146 0.0000442035 27.9975457925 147 0.0000440040 27.9975897966 148 0.0000437204 27.9976335169 149 0.0000436519 27.9976771688 150 0.0000428780 27.9977200468 151 0.0000424148 27.9977624616 152 0.0000419726 27.9978044342 153 0.0000407993 27.9978452335 154 0.0000401504 27.9978853838 155 0.0000400963 27.9979254802 156 0.0000390768 27.9979645570 157 0.0000381736 27.9980027306 158 0.0000364915 27.9980392221 159 0.0000362165 27.9980754386 160 0.0000356245 27.9981110631 161 0.0000342618 27.9981453249 162 0.0000341787 27.9981795036 163 0.0000341481 27.9982136517 164 0.0000338376 27.9982474893 165 0.0000324719 27.9982799611 166 0.0000317381 27.9983116993 167 0.0000308898 27.9983425891 168 0.0000304285 27.9983730176 169 0.0000300758 27.9984030934 170 0.0000298965 27.9984329899 171 0.0000295954 27.9984625853 172 0.0000290751 27.9984916604 173 0.0000275776 27.9985192380 174 0.0000275183 27.9985467563 175 0.0000274906 27.9985742469 176 0.0000274313 27.9986016782 177 0.0000270152 27.9986286934 178 0.0000267891 27.9986554825 179 0.0000264993 27.9986819819 180 0.0000253849 27.9987073668 181 0.0000252132 27.9987325801 182 0.0000251577 27.9987577378 183 0.0000251497 27.9987828874 184 0.0000247007 27.9988075881 185 0.0000240081 27.9988315962 186 0.0000237408 27.9988553370 187 0.0000231287 27.9988784658 188 0.0000225440 27.9989010098 189 0.0000225432 27.9989235530 190 0.0000219894 27.9989455423 191 0.0000213509 27.9989668932 192 0.0000209841 27.9989878773 193 0.0000204794 27.9990083567 194 0.0000203856 27.9990287423 195 0.0000200685 27.9990488108 196 0.0000200317 27.9990688426 197 0.0000199174 27.9990887599 198 0.0000186340 27.9991073940 199 0.0000185598 27.9991259537 200 0.0000179644 27.9991439181 201 0.0000177164 27.9991616345 202 0.0000176838 27.9991793184 203 0.0000175064 27.9991968247 204 0.0000173490 27.9992141738 205 0.0000172596 27.9992314334 206 0.0000170547 27.9992484881 207 0.0000169173 27.9992654054 208 0.0000165154 27.9992819207 209 0.0000162965 27.9992982172 210 0.0000160735 27.9993142907 211 0.0000158200 27.9993301107 212 0.0000153165 27.9993454272 213 0.0000152507 27.9993606780 214 0.0000150595 27.9993757375 215 0.0000150454 27.9993907829 216 0.0000146925 27.9994054753 217 0.0000144157 27.9994198910 218 0.0000142766 27.9994341676 219 0.0000142465 27.9994484141 220 0.0000139773 27.9994623914 221 0.0000139582 27.9994763496 222 0.0000138323 27.9994901820 223 0.0000137253 27.9995039072 224 0.0000133218 27.9995172291 225 0.0000132222 27.9995304513 226 0.0000129805 27.9995434318 227 0.0000127677 27.9995561994 228 0.0000125958 27.9995687952 229 0.0000125888 27.9995813841 230 0.0000123480 27.9995937321 231 0.0000122318 27.9996059639 232 0.0000121517 27.9996181156 233 0.0000120642 27.9996301798 234 0.0000120611 27.9996422409 235 0.0000120237 27.9996542645 236 0.0000117791 27.9996660436 237 0.0000116369 27.9996776805 238 0.0000116274 27.9996893079 239 0.0000115159 27.9997008239 240 0.0000114420 27.9997122658 241 0.0000112719 27.9997235378 242 0.0000112205 27.9997347583 243 0.0000109727 27.9997457309 244 0.0000109204 27.9997566513 245 0.0000104065 27.9997670578 246 0.0000103773 27.9997774351 247 0.0000100730 27.9997875081 248 0.0000096677 27.9997971758 249 0.0000095444 27.9998067202 250 0.0000095406 27.9998162608 251 0.0000095139 27.9998257748 252 0.0000094378 27.9998352125 253 0.0000093563 27.9998445689 254 0.0000093191 27.9998538879 255 0.0000090258 27.9998629137 256 0.0000085820 27.9998714957 257 0.0000083794 27.9998798751 258 0.0000083252 27.9998882003 259 0.0000083085 27.9998965088 260 0.0000082562 27.9999047649 261 0.0000082055 27.9999129704 262 0.0000080615 27.9999210319 263 0.0000078379 27.9999288698 264 0.0000078316 27.9999367014 265 0.0000073788 27.9999440802 266 0.0000073464 27.9999514266 267 0.0000073389 27.9999587655 268 0.0000068842 27.9999656497 269 0.0000065181 27.9999721678 270 0.0000062882 27.9999784560 271 0.0000056632 27.9999841192 272 0.0000056460 27.9999897652 273 0.0000032188 27.9999929840 274 0.0000025443 27.9999955283 275 0.0000023146 27.9999978428 276 0.0000021572 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 5.908310 GB ] [ VIRT MEM : 10.996422 GB ] <<<<< .. .. >>>>> [ WALL TIME: 411.680572 s ] [ CPU TIME: 14150.390432 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 5.908310 GB ] [ VIRT MEM : 10.996422 GB ] <<<<< .. .. >>>>> [ WALL TIME: 411.681466 s ] [ CPU TIME: 14150.454255 s ] <<<<< .. * Saved determinants 1 Wall time: 0:06:58