Date: 24/01/2021 04:10:24 =============== 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 Task server running : tcp://172.28.1.60:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017399 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.024784 s ] [ CPU TIME: 0.031647 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017399 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.032335 s ] [ CPU TIME: 0.032493 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017399 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.043083 s ] [ CPU TIME: 0.033315 s ] <<<<< .. * mo_num 80 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.052417 s ] [ CPU TIME: 0.034488 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.097478 s ] [ CPU TIME: 1.806049 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.120998 s ] [ CPU TIME: 3.258278 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 21594617 * Dimension of the psi arrays 21594617 * N_int 2 Read psi_det * Number of unique beta determinants 1590660 * Number of unique alpha determinants 1590660 Read psi_coef 21594617 2 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 5.342304 GB ] [ VIRT MEM : 10.331730 GB ] <<<<< .. .. >>>>> [ WALL TIME: 289.722367 s ] [ CPU TIME: 6431.567182 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 : 5.342331 GB ] [ VIRT MEM : 10.331730 GB ] <<<<< .. .. >>>>> [ WALL TIME: 289.736800 s ] [ CPU TIME: 6432.590585 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 1.9851045983 9.9851045983 6 1.9814167074 11.9665213057 7 1.9798971616 13.9464184673 8 1.9774121125 15.9238305798 9 1.9756694070 17.8994999868 10 1.9704796507 19.8699796376 11 1.9603078942 21.8302875318 12 1.9595584622 23.7898459939 13 1.9439646669 25.7338106608 14 1.4359542490 27.1697649098 15 0.5441684373 27.7139333472 16 0.0416714470 27.7556047941 17 0.0305032882 27.7861080823 18 0.0228527269 27.8089608092 19 0.0174151978 27.8263760069 20 0.0161906044 27.8425666113 21 0.0154384016 27.8580050129 22 0.0140489978 27.8720540107 23 0.0132347286 27.8852887392 24 0.0101943304 27.8954830697 25 0.0100267903 27.9055098600 26 0.0077354298 27.9132452898 27 0.0069072206 27.9201525105 28 0.0066208280 27.9267733384 29 0.0065471377 27.9333204761 30 0.0061187643 27.9394392404 31 0.0054234835 27.9448627239 32 0.0048242868 27.9496870107 33 0.0047496562 27.9544366669 34 0.0038544004 27.9582910672 35 0.0032700899 27.9615611572 36 0.0030168767 27.9645780339 37 0.0028768271 27.9674548610 38 0.0025344997 27.9699893607 39 0.0025112708 27.9725006315 40 0.0022389641 27.9747395956 41 0.0020444925 27.9767840882 42 0.0019358058 27.9787198940 43 0.0016651451 27.9803850391 44 0.0016514554 27.9820364944 45 0.0015645376 27.9836010321 46 0.0014619546 27.9850629867 47 0.0013291422 27.9863921289 48 0.0012930005 27.9876851295 49 0.0012589892 27.9889441187 50 0.0010286154 27.9899727341 51 0.0009613886 27.9909341227 52 0.0009338264 27.9918679491 53 0.0008673363 27.9927352853 54 0.0008529633 27.9935882486 55 0.0006431685 27.9942314171 56 0.0006184545 27.9948498716 57 0.0005324874 27.9953823589 58 0.0004843947 27.9958667537 59 0.0004518542 27.9963186079 60 0.0003716263 27.9966902342 61 0.0003261798 27.9970164141 62 0.0003257576 27.9973421716 63 0.0003101487 27.9976523203 64 0.0002913834 27.9979437037 65 0.0002886929 27.9982323966 66 0.0002722190 27.9985046156 67 0.0002468843 27.9987514999 68 0.0002269770 27.9989784769 69 0.0001542845 27.9991327614 70 0.0001365017 27.9992692631 71 0.0001361069 27.9994053700 72 0.0001286400 27.9995340100 73 0.0001008260 27.9996348360 74 0.0000818727 27.9997167087 75 0.0000791835 27.9997958922 76 0.0000691567 27.9998650489 77 0.0000654661 27.9999305149 78 0.0000278478 27.9999583628 79 0.0000263724 27.9999847352 80 0.0000152648 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 5.346642 GB ] [ VIRT MEM : 10.417858 GB ] <<<<< .. .. >>>>> [ WALL TIME: 289.758970 s ] [ CPU TIME: 6434.158642 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 5.346642 GB ] [ VIRT MEM : 10.417858 GB ] <<<<< .. .. >>>>> [ WALL TIME: 289.759851 s ] [ CPU TIME: 6434.221241 s ] <<<<< .. * Saved determinants 1 Wall time: 0:04:55