Date: 25/02/2021 22:02:53 =============== 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_CASPT2 Task server running : tcp://172.28.0.240:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.039923 s ] [ CPU TIME: 0.030770 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.057137 s ] [ CPU TIME: 0.031269 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.067217 s ] [ CPU TIME: 0.031994 s ] <<<<< .. * mo_num 80 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.084197 s ] [ CPU TIME: 0.032928 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.233568 s ] [ CPU TIME: 7.646572 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.256381 s ] [ CPU TIME: 9.217627 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 10810754 * Dimension of the psi arrays 10810754 * N_int 2 Read psi_det * Number of unique beta determinants 983652 * Number of unique alpha determinants 983652 Read psi_coef 10810754 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 2.293747 GB ] [ VIRT MEM : 7.317924 GB ] <<<<< .. .. >>>>> [ WALL TIME: 120.440890 s ] [ CPU TIME: 2547.370612 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 : 2.293812 GB ] [ VIRT MEM : 7.317924 GB ] <<<<< .. .. >>>>> [ WALL TIME: 120.451562 s ] [ CPU TIME: 2548.128053 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 1.9846620570 9.9846620570 6 1.9814435654 11.9661056224 7 1.9795835412 13.9456891636 8 1.9773314351 15.9230205987 9 1.9755095747 17.8985301734 10 1.9703441406 19.8688743140 11 1.9629236024 21.8317979164 12 1.9627177689 23.7945156853 13 1.9273072187 25.7218229040 14 1.8512876051 27.5731105092 15 0.1336434554 27.7067539646 16 0.0612103842 27.7679643489 17 0.0267775999 27.7947419488 18 0.0207358732 27.8154778220 19 0.0179257445 27.8334035665 20 0.0166234300 27.8500269965 21 0.0157951690 27.8658221655 22 0.0143171476 27.8801393130 23 0.0135315070 27.8936708200 24 0.0101567348 27.9038275548 25 0.0075726655 27.9114002203 26 0.0069691531 27.9183693734 27 0.0068159131 27.9251852865 28 0.0064162868 27.9316015732 29 0.0060536346 27.9376552078 30 0.0056123366 27.9432675444 31 0.0047329195 27.9480004639 32 0.0045797091 27.9525801730 33 0.0034077239 27.9559878968 34 0.0032677553 27.9592556522 35 0.0029929710 27.9622486232 36 0.0029724620 27.9652210852 37 0.0029520608 27.9681731460 38 0.0025304440 27.9707035900 39 0.0025185461 27.9732221361 40 0.0022602936 27.9754824298 41 0.0021309574 27.9776133872 42 0.0017894642 27.9794028513 43 0.0016258906 27.9810287420 44 0.0016215325 27.9826502745 45 0.0015714377 27.9842217122 46 0.0014907411 27.9857124534 47 0.0012827231 27.9869951765 48 0.0012642535 27.9882594300 49 0.0010489739 27.9893084039 50 0.0009794472 27.9902878511 51 0.0009538613 27.9912417123 52 0.0009484662 27.9921901785 53 0.0008767732 27.9930669517 54 0.0008726994 27.9939396512 55 0.0007043836 27.9946440347 56 0.0005362245 27.9951802592 57 0.0004948880 27.9956751473 58 0.0004591142 27.9961342615 59 0.0004061197 27.9965403812 60 0.0003763009 27.9969166821 61 0.0003619346 27.9972786167 62 0.0003213885 27.9976000052 63 0.0002941477 27.9978941529 64 0.0002839846 27.9981781375 65 0.0002477560 27.9984258936 66 0.0002282308 27.9986541244 67 0.0002137587 27.9988678831 68 0.0001955372 27.9990634203 69 0.0001480655 27.9992114858 70 0.0001339156 27.9993454013 71 0.0001146955 27.9994600969 72 0.0000981871 27.9995582840 73 0.0000968872 27.9996551712 74 0.0000781105 27.9997332817 75 0.0000738822 27.9998071638 76 0.0000702185 27.9998773823 77 0.0000639307 27.9999413131 78 0.0000232498 27.9999645629 79 0.0000207997 27.9999853626 80 0.0000146374 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 2.299568 GB ] [ VIRT MEM : 7.404053 GB ] <<<<< .. .. >>>>> [ WALL TIME: 120.476157 s ] [ CPU TIME: 2549.868192 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 2.299568 GB ] [ VIRT MEM : 7.404053 GB ] <<<<< .. .. >>>>> [ WALL TIME: 120.477081 s ] [ CPU TIME: 2549.933799 s ] <<<<< .. * Saved determinants 1 Wall time: 0:02:06