Date: 27/02/2021 06:56:35 =============== 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_CASPT2 Task server running : tcp://172.28.1.62:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.015361 s ] [ CPU TIME: 0.030648 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.023562 s ] [ CPU TIME: 0.031149 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.046345 s ] [ CPU TIME: 0.032015 s ] <<<<< .. * mo_num 80 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.062016 s ] [ CPU TIME: 0.033095 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.109871 s ] [ CPU TIME: 1.464911 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.132220 s ] [ CPU TIME: 2.758556 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 11433364 * Dimension of the psi arrays 11433364 * N_int 2 Read psi_det * Number of unique beta determinants 1082937 * Number of unique alpha determinants 1082937 Read psi_coef 11433364 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 2.417496 GB ] [ VIRT MEM : 7.446835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 122.216224 s ] [ CPU TIME: 2510.526108 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 : 2.417660 GB ] [ VIRT MEM : 7.446835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 122.228642 s ] [ CPU TIME: 2511.406875 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 1.9842374622 9.9842374622 6 1.9803430583 11.9645805205 7 1.9803168893 13.9448974098 8 1.9776544807 15.9225518905 9 1.9759812340 17.8985331245 10 1.9680368063 19.8665699307 11 1.9680020817 21.8345720124 12 1.9655003848 23.8000723972 13 1.9162531297 25.7163255269 14 1.0654658200 26.7817913469 15 0.9198071357 27.7015984826 16 0.0713193240 27.7729178066 17 0.0210226644 27.7939404710 18 0.0206868106 27.8146272816 19 0.0180545645 27.8326818461 20 0.0176661190 27.8503479650 21 0.0154949644 27.8658429295 22 0.0137485771 27.8795915065 23 0.0137404105 27.8933319170 24 0.0099514349 27.9032833519 25 0.0072522889 27.9105356407 26 0.0071390496 27.9176746903 27 0.0060899095 27.9237645998 28 0.0059386016 27.9297032014 29 0.0056209694 27.9353241708 30 0.0053721801 27.9406963509 31 0.0050173378 27.9457136886 32 0.0049432242 27.9506569129 33 0.0044945962 27.9551515091 34 0.0040573517 27.9592088608 35 0.0031791309 27.9623879917 36 0.0031627933 27.9655507850 37 0.0024968327 27.9680476177 38 0.0024539980 27.9705016157 39 0.0024483944 27.9729500100 40 0.0023038802 27.9752538902 41 0.0022646037 27.9775184939 42 0.0021190022 27.9796374961 43 0.0016400098 27.9812775059 44 0.0015967176 27.9828742235 45 0.0013945616 27.9842687850 46 0.0012672807 27.9855360658 47 0.0012020648 27.9867381305 48 0.0011922607 27.9879303912 49 0.0011900928 27.9891204840 50 0.0010750479 27.9901955320 51 0.0010217104 27.9912172424 52 0.0009419904 27.9921592327 53 0.0009408329 27.9931000656 54 0.0009304298 27.9940304954 55 0.0007520385 27.9947825340 56 0.0005780610 27.9953605950 57 0.0005322160 27.9958928109 58 0.0004543705 27.9963471815 59 0.0003771451 27.9967243266 60 0.0003758669 27.9971001935 61 0.0003515990 27.9974517925 62 0.0002977106 27.9977495031 63 0.0002854813 27.9980349845 64 0.0002691535 27.9983041379 65 0.0002444710 27.9985486090 66 0.0002405998 27.9987892088 67 0.0002169353 27.9990061441 68 0.0001733711 27.9991795151 69 0.0001255008 27.9993050160 70 0.0001168321 27.9994218480 71 0.0001131890 27.9995350371 72 0.0000872360 27.9996222731 73 0.0000806486 27.9997029217 74 0.0000651687 27.9997680904 75 0.0000649015 27.9998329919 76 0.0000632533 27.9998962451 77 0.0000356600 27.9999319051 78 0.0000332094 27.9999651146 79 0.0000212351 27.9999863496 80 0.0000136504 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 2.422585 GB ] [ VIRT MEM : 7.532963 GB ] <<<<< .. .. >>>>> [ WALL TIME: 122.251264 s ] [ CPU TIME: 2513.006542 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 2.422810 GB ] [ VIRT MEM : 7.532963 GB ] <<<<< .. .. >>>>> [ WALL TIME: 122.252096 s ] [ CPU TIME: 2513.066341 s ] <<<<< .. * Saved determinants 1 Wall time: 0:02:07