Date: 18/03/2021 02:33:14 =============== 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_D4h Task server running : tcp://172.28.1.53:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.029969 s ] [ CPU TIME: 0.031732 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.073085 s ] [ CPU TIME: 0.032349 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.077210 s ] [ CPU TIME: 0.033369 s ] <<<<< .. * mo_num 80 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017639 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.089758 s ] [ CPU TIME: 0.034360 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019444 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.166719 s ] [ CPU TIME: 2.633652 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019444 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.183869 s ] [ CPU TIME: 3.627936 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 17738122 * Dimension of the psi arrays 17738122 * N_int 2 Read psi_det * Number of unique beta determinants 1383856 * Number of unique alpha determinants 1383856 Read psi_coef 17738122 2 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 4.396469 GB ] [ VIRT MEM : 9.424374 GB ] <<<<< .. .. >>>>> [ WALL TIME: 248.841948 s ] [ CPU TIME: 5284.032078 s ] <<<<< .. * Number of active MOs 76 * 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 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 .. >>>>> [ RES MEM : 4.396503 GB ] [ VIRT MEM : 9.424374 GB ] <<<<< .. .. >>>>> [ WALL TIME: 248.855978 s ] [ CPU TIME: 5285.026109 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 1.9844039920 9.9844039920 6 1.9799514415 11.9643554335 7 1.9799384243 13.9442938578 8 1.9769898916 15.9212837494 9 1.9753534272 17.8966371766 10 1.9665345011 19.8631716778 11 1.9665059155 21.8296775932 12 1.9628539645 23.7925315578 13 1.9028634251 25.6953949829 14 0.9942753542 26.6896703371 15 0.9921359624 27.6818062994 16 0.0789150872 27.7607213867 17 0.0219684050 27.7826897917 18 0.0219106039 27.8046003955 19 0.0196183644 27.8242187599 20 0.0183242776 27.8425430375 21 0.0157792190 27.8583222565 22 0.0140488777 27.8723711342 23 0.0140145043 27.8863856385 24 0.0101296428 27.8965152813 25 0.0079483339 27.9044636152 26 0.0074168287 27.9118804439 27 0.0073834496 27.9192638935 28 0.0066920278 27.9259559213 29 0.0064027978 27.9323587191 30 0.0055970022 27.9379557213 31 0.0051634956 27.9431192169 32 0.0051518095 27.9482710264 33 0.0047695708 27.9530405972 34 0.0041161980 27.9571567952 35 0.0033796483 27.9605364435 36 0.0033787322 27.9639151757 37 0.0025330993 27.9664482751 38 0.0024901151 27.9689383902 39 0.0024857952 27.9714241854 40 0.0024134659 27.9738376513 41 0.0023396605 27.9761773118 42 0.0023379092 27.9785152210 43 0.0017127935 27.9802280145 44 0.0016614263 27.9818894408 45 0.0014086566 27.9832980974 46 0.0013626627 27.9846607602 47 0.0012388161 27.9858995763 48 0.0012033036 27.9871028799 49 0.0011959886 27.9882988684 50 0.0010905747 27.9893894432 51 0.0010283327 27.9904177758 52 0.0009560771 27.9913738530 53 0.0009536196 27.9923274725 54 0.0009370777 27.9932645502 55 0.0007726957 27.9940372460 56 0.0007084320 27.9947456780 57 0.0005340816 27.9952797596 58 0.0004829900 27.9957627496 59 0.0004115953 27.9961743449 60 0.0004086424 27.9965829873 61 0.0003921880 27.9969751753 62 0.0003907231 27.9973658984 63 0.0003215800 27.9976874785 64 0.0003090066 27.9979964850 65 0.0002791917 27.9982756767 66 0.0002725451 27.9985482218 67 0.0002646037 27.9988128255 68 0.0001957971 27.9990086226 69 0.0001412948 27.9991499174 70 0.0001372397 27.9992871571 71 0.0001356605 27.9994228176 72 0.0001107447 27.9995335623 73 0.0001044002 27.9996379625 74 0.0000782878 27.9997162503 75 0.0000781566 27.9997944069 76 0.0000763127 27.9998707196 77 0.0000456991 27.9999164187 78 0.0000430308 27.9999594495 79 0.0000247214 27.9999841708 80 0.0000158292 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 4.399696 GB ] [ VIRT MEM : 9.510502 GB ] <<<<< .. .. >>>>> [ WALL TIME: 248.881122 s ] [ CPU TIME: 5286.806240 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 4.399696 GB ] [ VIRT MEM : 9.510502 GB ] <<<<< .. .. >>>>> [ WALL TIME: 248.881937 s ] [ CPU TIME: 5286.864516 s ] <<<<< .. * Saved determinants 1 Wall time: 0:04:14