Date: 31/10/2020 14:06:33 =============== 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 : cyclopentadiene Task server running : tcp://172.28.0.243:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.009022 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.029031 s ] [ CPU TIME: 0.021459 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.030835 s ] [ CPU TIME: 0.022082 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.048050 s ] [ CPU TIME: 0.022998 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.048618 s ] [ CPU TIME: 0.023406 s ] <<<<< .. * mo_num 234 Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.857159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.116423 s ] [ CPU TIME: 1.467286 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.857159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.140642 s ] [ CPU TIME: 2.960737 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 10485760 * Dimension of the psi arrays 10485760 * N_int 4 Read psi_det * Number of unique beta determinants 1145771 * Number of unique alpha determinants 1030335 Read psi_coef 10485760 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 3.835121 GB ] [ VIRT MEM : 8.766762 GB ] <<<<< .. .. >>>>> [ WALL TIME: 313.740459 s ] [ CPU TIME: 11795.810909 s ] <<<<< .. * Number of active MOs 229 * Number of core MOs 5 * Number of inactive MOs 0 Core MOs: 1 2 3 4 5 Active MOs: 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 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 .. >>>>> [ RES MEM : 3.835522 GB ] [ VIRT MEM : 8.766762 GB ] <<<<< .. .. >>>>> [ WALL TIME: 313.746357 s ] [ CPU TIME: 11796.232005 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 1.9860811655 11.9860811655 7 1.9833488309 13.9694299964 8 1.9832322671 15.9526622634 9 1.9792266661 17.9318889296 10 1.9787904673 19.9106793968 11 1.9774470997 21.8881264965 12 1.9751599999 23.8632864964 13 1.9740507354 25.8373372318 14 1.9717762724 27.8091135042 15 1.9706615639 29.7797750682 16 1.9697125348 31.7494876030 17 1.9569603051 33.7064479081 18 1.9366820929 35.6431300010 19 0.0504693262 35.6935993272 20 0.0294829838 35.7230823110 21 0.0166759443 35.7397582553 22 0.0157901085 35.7555483638 23 0.0135461739 35.7690945378 24 0.0135172648 35.7826118026 25 0.0124739873 35.7950857899 26 0.0120146143 35.8071004043 27 0.0115189348 35.8186193391 28 0.0109990426 35.8296183817 29 0.0103128037 35.8399311854 30 0.0097690608 35.8497002462 31 0.0093525549 35.8590528011 32 0.0070344642 35.8660872653 33 0.0063989799 35.8724862452 34 0.0062824301 35.8787686753 35 0.0060944558 35.8848631311 36 0.0060108119 35.8908739431 37 0.0058153286 35.8966892716 38 0.0058069579 35.9024962295 39 0.0055789364 35.9080751659 40 0.0055655079 35.9136406738 41 0.0048815526 35.9185222265 42 0.0043992832 35.9229215096 43 0.0036584026 35.9265799123 44 0.0036225057 35.9302024180 45 0.0033950509 35.9335974688 46 0.0029759483 35.9365734171 47 0.0028277666 35.9394011837 48 0.0025841096 35.9419852933 49 0.0025533456 35.9445386389 50 0.0024560677 35.9469947066 51 0.0022252677 35.9492199743 52 0.0021416083 35.9513615826 53 0.0020589615 35.9534205441 54 0.0020291318 35.9554496760 55 0.0019100640 35.9573597399 56 0.0016601472 35.9590198872 57 0.0015950755 35.9606149627 58 0.0013952311 35.9620101939 59 0.0013533604 35.9633635543 60 0.0012839079 35.9646474622 61 0.0011658379 35.9658133001 62 0.0011185780 35.9669318781 63 0.0010885269 35.9680204050 64 0.0010862205 35.9691066255 65 0.0010825192 35.9701891447 66 0.0010784835 35.9712676282 67 0.0010133142 35.9722809424 68 0.0009523339 35.9732332763 69 0.0009431081 35.9741763844 70 0.0009217005 35.9750980848 71 0.0009064308 35.9760045156 72 0.0008661210 35.9768706367 73 0.0008228692 35.9776935059 74 0.0007801968 35.9784737027 75 0.0007700237 35.9792437264 76 0.0006567179 35.9799004442 77 0.0006432413 35.9805436855 78 0.0006008602 35.9811445458 79 0.0005718893 35.9817164350 80 0.0005584797 35.9822749147 81 0.0005321637 35.9828070785 82 0.0005298557 35.9833369341 83 0.0004970404 35.9838339745 84 0.0004877953 35.9843217698 85 0.0004553456 35.9847771153 86 0.0004393618 35.9852164771 87 0.0004292574 35.9856457345 88 0.0004188895 35.9860646239 89 0.0004047612 35.9864693852 90 0.0003592385 35.9868286237 91 0.0003543149 35.9871829386 92 0.0003529644 35.9875359030 93 0.0003518984 35.9878878014 94 0.0003388207 35.9882266222 95 0.0003291208 35.9885557429 96 0.0003223955 35.9888781385 97 0.0003189848 35.9891971233 98 0.0003166606 35.9895137838 99 0.0002856998 35.9897994836 100 0.0002835561 35.9900830397 101 0.0002777061 35.9903607457 102 0.0002743104 35.9906350561 103 0.0002658363 35.9909008924 104 0.0002603446 35.9911612371 105 0.0002565130 35.9914177501 106 0.0002435977 35.9916613478 107 0.0002369578 35.9918983056 108 0.0002327671 35.9921310727 109 0.0002275722 35.9923586449 110 0.0002119491 35.9925705941 111 0.0002021977 35.9927727918 112 0.0001958037 35.9929685954 113 0.0001936225 35.9931622179 114 0.0001907570 35.9933529749 115 0.0001838166 35.9935367915 116 0.0001825269 35.9937193184 117 0.0001816644 35.9939009828 118 0.0001755146 35.9940764974 119 0.0001729356 35.9942494329 120 0.0001573278 35.9944067607 121 0.0001517558 35.9945585165 122 0.0001511183 35.9947096348 123 0.0001466131 35.9948562480 124 0.0001463028 35.9950025508 125 0.0001428549 35.9951454056 126 0.0001401412 35.9952855468 127 0.0001365470 35.9954220938 128 0.0001327947 35.9955548885 129 0.0001312992 35.9956861877 130 0.0001272041 35.9958133917 131 0.0001189948 35.9959323866 132 0.0001163594 35.9960487459 133 0.0001115629 35.9961603089 134 0.0001104287 35.9962707375 135 0.0001045488 35.9963752863 136 0.0001009664 35.9964762528 137 0.0000990990 35.9965753518 138 0.0000985668 35.9966739186 139 0.0000940612 35.9967679798 140 0.0000894393 35.9968574191 141 0.0000873926 35.9969448117 142 0.0000853626 35.9970301744 143 0.0000845175 35.9971146918 144 0.0000832106 35.9971979024 145 0.0000793767 35.9972772791 146 0.0000785675 35.9973558467 147 0.0000784775 35.9974343242 148 0.0000741602 35.9975084844 149 0.0000703815 35.9975788659 150 0.0000687570 35.9976476229 151 0.0000684495 35.9977160724 152 0.0000657364 35.9977818088 153 0.0000639756 35.9978457844 154 0.0000626727 35.9979084571 155 0.0000607085 35.9979691656 156 0.0000577376 35.9980269032 157 0.0000574249 35.9980843281 158 0.0000551063 35.9981394344 159 0.0000529409 35.9981923753 160 0.0000521225 35.9982444978 161 0.0000511523 35.9982956501 162 0.0000502466 35.9983458967 163 0.0000497348 35.9983956316 164 0.0000489338 35.9984445654 165 0.0000483126 35.9984928780 166 0.0000472820 35.9985401600 167 0.0000466033 35.9985867633 168 0.0000424961 35.9986292594 169 0.0000422422 35.9986715016 170 0.0000418516 35.9987133531 171 0.0000405611 35.9987539143 172 0.0000387660 35.9987926802 173 0.0000386248 35.9988313050 174 0.0000383088 35.9988696139 175 0.0000370280 35.9989066419 176 0.0000366595 35.9989433015 177 0.0000353438 35.9989786453 178 0.0000345569 35.9990132021 179 0.0000338761 35.9990470783 180 0.0000337208 35.9990807991 181 0.0000332127 35.9991140117 182 0.0000330501 35.9991470619 183 0.0000325232 35.9991795851 184 0.0000317631 35.9992113482 185 0.0000311539 35.9992425021 186 0.0000303477 35.9992728498 187 0.0000292461 35.9993020960 188 0.0000271107 35.9993292067 189 0.0000264812 35.9993556879 190 0.0000261622 35.9993818501 191 0.0000258914 35.9994077414 192 0.0000248567 35.9994325981 193 0.0000237972 35.9994563953 194 0.0000237863 35.9994801816 195 0.0000235080 35.9995036896 196 0.0000231720 35.9995268616 197 0.0000220149 35.9995488765 198 0.0000215678 35.9995704443 199 0.0000211962 35.9995916405 200 0.0000203303 35.9996119708 201 0.0000199344 35.9996319052 202 0.0000194850 35.9996513902 203 0.0000190686 35.9996704588 204 0.0000189446 35.9996894034 205 0.0000175752 35.9997069786 206 0.0000167378 35.9997237164 207 0.0000164528 35.9997401692 208 0.0000163942 35.9997565634 209 0.0000155889 35.9997721522 210 0.0000149282 35.9997870805 211 0.0000147735 35.9998018540 212 0.0000140660 35.9998159200 213 0.0000136061 35.9998295261 214 0.0000126888 35.9998422150 215 0.0000124721 35.9998546871 216 0.0000123216 35.9998670086 217 0.0000114440 35.9998784526 218 0.0000113677 35.9998898203 219 0.0000112186 35.9999010389 220 0.0000102751 35.9999113140 221 0.0000094900 35.9999208040 222 0.0000094194 35.9999302234 223 0.0000092451 35.9999394686 224 0.0000085130 35.9999479815 225 0.0000079034 35.9999558850 226 0.0000079032 35.9999637881 227 0.0000069283 35.9999707165 228 0.0000066340 35.9999773504 229 0.0000054294 35.9999827798 230 0.0000041810 35.9999869608 231 0.0000037895 35.9999907503 232 0.0000033272 35.9999940775 233 0.0000029867 35.9999970641 234 0.0000029359 36.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 3.844185 GB ] [ VIRT MEM : 8.876984 GB ] <<<<< .. .. >>>>> [ WALL TIME: 313.788967 s ] [ CPU TIME: 11799.249142 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 3.844185 GB ] [ VIRT MEM : 8.876984 GB ] <<<<< .. .. >>>>> [ WALL TIME: 313.790020 s ] [ CPU TIME: 11799.323469 s ] <<<<< .. * Saved determinants 1 Wall time: 0:05:19