Date: 24/10/2020 24:51:46 =============== Quantum Package =============== Git Commit: Fixed NaN bug in DIIS Git Date : Wed Sep 2 18:48:45 2020 +0200 Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 EZFIO Dir : benzene Task server running : tcp://172.28.1.114:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017429 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.018872 s ] [ CPU TIME: 0.030657 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017429 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.023519 s ] [ CPU TIME: 0.031217 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017429 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.032347 s ] [ CPU TIME: 0.032298 s ] <<<<< .. * mo_num 114 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017628 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.039384 s ] [ CPU TIME: 0.033302 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019424 GB ] [ VIRT MEM : 4.925163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.221979 s ] [ CPU TIME: 11.084540 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019424 GB ] [ VIRT MEM : 4.925163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.249911 s ] [ CPU TIME: 13.035574 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 10485748 * Dimension of the psi arrays 10485748 * N_int 2 Read psi_det * Number of unique beta determinants 1382950 * Number of unique alpha determinants 1420028 Read psi_coef 10485748 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 2.225655 GB ] [ VIRT MEM : 7.250816 GB ] <<<<< .. .. >>>>> [ WALL TIME: 120.827350 s ] [ CPU TIME: 3184.261239 s ] <<<<< .. * Number of active MOs 108 * 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 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 .. >>>>> [ RES MEM : 2.225891 GB ] [ VIRT MEM : 7.250816 GB ] <<<<< .. .. >>>>> [ WALL TIME: 120.855306 s ] [ CPU TIME: 3186.243534 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 1.9947554372 13.9947554372 8 1.9912140186 15.9859694558 9 1.9912098224 17.9771792783 10 1.9895975379 19.9667768161 11 1.9887363844 21.9555132005 12 1.9884753386 23.9439885391 13 1.9884659996 25.9324545387 14 1.9866302597 27.9190847984 15 1.9853958158 29.9044806142 16 1.9853865967 31.8898672109 17 1.9834089124 33.8732761232 18 1.9821749911 35.8554511144 19 1.9821691657 37.8376202801 20 1.9748377316 39.8124580117 21 1.9745947180 41.7870527297 22 0.0191963845 41.8062491142 23 0.0189452369 41.8251943511 24 0.0097056899 41.8349000410 25 0.0093309487 41.8442309897 26 0.0093305629 41.8535615526 27 0.0078918861 41.8614534387 28 0.0078912089 41.8693446476 29 0.0066122385 41.8759568861 30 0.0066010704 41.8825579565 31 0.0065988597 41.8891568162 32 0.0063987104 41.8955555266 33 0.0063399922 41.9018955188 34 0.0060466616 41.9079421804 35 0.0059791226 41.9139213030 36 0.0059771394 41.9198984424 37 0.0054203331 41.9253187756 38 0.0054004842 41.9307192598 39 0.0053987698 41.9361180296 40 0.0044611566 41.9405791862 41 0.0044606196 41.9450398058 42 0.0039451276 41.9489849334 43 0.0035966738 41.9525816073 44 0.0031074595 41.9556890668 45 0.0030766597 41.9587657265 46 0.0030755630 41.9618412895 47 0.0025133958 41.9643546852 48 0.0025111594 41.9668658446 49 0.0024388046 41.9693046492 50 0.0018600700 41.9711647193 51 0.0017211883 41.9728859076 52 0.0017209462 41.9746068538 53 0.0015410989 41.9761479527 54 0.0015405637 41.9776885164 55 0.0013230611 41.9790115775 56 0.0013193659 41.9803309434 57 0.0011912523 41.9815221957 58 0.0011909758 41.9827131715 59 0.0011633256 41.9838764971 60 0.0011614075 41.9850379046 61 0.0011152848 41.9861531894 62 0.0011148072 41.9872679966 63 0.0010547089 41.9883227055 64 0.0007456328 41.9890683383 65 0.0007159647 41.9897843030 66 0.0006395028 41.9904238058 67 0.0006394102 41.9910632160 68 0.0006046422 41.9916678582 69 0.0006043195 41.9922721777 70 0.0005083901 41.9927805678 71 0.0005080906 41.9932886584 72 0.0004254189 41.9937140773 73 0.0004249324 41.9941390096 74 0.0004149158 41.9945539254 75 0.0003652174 41.9949191428 76 0.0003649730 41.9952841157 77 0.0003076910 41.9955918067 78 0.0003001401 41.9958919469 79 0.0002909837 41.9961829306 80 0.0002908347 41.9964737653 81 0.0002343176 41.9967080828 82 0.0002299506 41.9969380334 83 0.0001925932 41.9971306266 84 0.0001923604 41.9973229870 85 0.0001909875 41.9975139745 86 0.0001891102 41.9977030847 87 0.0001750834 41.9978781681 88 0.0001747966 41.9980529647 89 0.0001740737 41.9982270385 90 0.0001664074 41.9983934458 91 0.0001619968 41.9985554426 92 0.0001453851 41.9987008277 93 0.0001194554 41.9988202831 94 0.0001193393 41.9989396225 95 0.0001098650 41.9990494875 96 0.0001018928 41.9991513802 97 0.0001018829 41.9992532631 98 0.0000951218 41.9993483849 99 0.0000946352 41.9994430200 100 0.0000945038 41.9995375238 101 0.0000766604 41.9996141842 102 0.0000592449 41.9996734291 103 0.0000550902 41.9997285193 104 0.0000462323 41.9997747516 105 0.0000461967 41.9998209483 106 0.0000290158 41.9998499641 107 0.0000289544 41.9998789185 108 0.0000240867 41.9999030053 109 0.0000240567 41.9999270619 110 0.0000224872 41.9999495491 111 0.0000224133 41.9999719624 112 0.0000118615 41.9999838239 113 0.0000105996 41.9999944235 114 0.0000055765 42.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 2.231194 GB ] [ VIRT MEM : 7.340908 GB ] <<<<< .. .. >>>>> [ WALL TIME: 120.891391 s ] [ CPU TIME: 3188.797884 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 2.231194 GB ] [ VIRT MEM : 7.340908 GB ] <<<<< .. .. >>>>> [ WALL TIME: 120.892423 s ] [ CPU TIME: 3188.870644 s ] <<<<< .. * Saved determinants 1 Wall time: 0:02:05