Date: 19/01/2021 22:02:39 =============== 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://172.28.1.62:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.013874 s ] [ CPU TIME: 0.031121 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.022981 s ] [ CPU TIME: 0.031576 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.038268 s ] [ CPU TIME: 0.032623 s ] <<<<< .. * mo_num 80 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.046876 s ] [ CPU TIME: 0.033582 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019470 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.120366 s ] [ CPU TIME: 3.159672 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019470 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.258936 s ] [ CPU TIME: 12.529377 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 14883125 * Dimension of the psi arrays 14883125 * N_int 2 Read psi_det * Number of unique beta determinants 1242861 * Number of unique alpha determinants 1242861 Read psi_coef 14883125 2 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 4.032543 GB ] [ VIRT MEM : 9.013744 GB ] <<<<< .. .. >>>>> [ WALL TIME: 197.558993 s ] [ CPU TIME: 4074.311452 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 : 4.032677 GB ] [ VIRT MEM : 9.013744 GB ] <<<<< .. .. >>>>> [ WALL TIME: 197.573410 s ] [ CPU TIME: 4075.333643 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 1.9845835042 9.9845835042 6 1.9808275120 11.9654110162 7 1.9798753681 13.9452863843 8 1.9774573482 15.9227437326 9 1.9760198831 17.8987636157 10 1.9709242072 19.8696878229 11 1.9616851245 21.8313729474 12 1.9614589884 23.7928319358 13 1.8956945136 25.6885264494 14 1.0206593241 26.7091857736 15 0.9691388431 27.6783246167 16 0.0828958839 27.7612205006 17 0.0293763437 27.7905968443 18 0.0226981489 27.8132949932 19 0.0168554368 27.8301504299 20 0.0156753596 27.8458257895 21 0.0154057128 27.8612315023 22 0.0140709414 27.8753024437 23 0.0131892686 27.8884917124 24 0.0098561173 27.8983478296 25 0.0086157250 27.9069635546 26 0.0077099003 27.9146734550 27 0.0066799383 27.9213533933 28 0.0060915613 27.9274449546 29 0.0059973271 27.9334422817 30 0.0057386667 27.9391809484 31 0.0051019400 27.9442828884 32 0.0049418321 27.9492247206 33 0.0044819320 27.9537066526 34 0.0038855772 27.9575922297 35 0.0034433254 27.9610355551 36 0.0030607491 27.9640963043 37 0.0027910431 27.9668873474 38 0.0025156088 27.9694029562 39 0.0024472991 27.9718502553 40 0.0024437247 27.9742939801 41 0.0022441105 27.9765380906 42 0.0021194502 27.9786575408 43 0.0016277109 27.9802852517 44 0.0016166835 27.9819019352 45 0.0015601710 27.9834621061 46 0.0014060775 27.9848681837 47 0.0013358386 27.9862040222 48 0.0013185839 27.9875226061 49 0.0012440238 27.9887666300 50 0.0010897164 27.9898563463 51 0.0009729396 27.9908292860 52 0.0009311972 27.9917604832 53 0.0008665048 27.9926269881 54 0.0008485135 27.9934755016 55 0.0007542832 27.9942297848 56 0.0006795641 27.9949093489 57 0.0005296711 27.9954390200 58 0.0004767193 27.9959157393 59 0.0004135067 27.9963292460 60 0.0004058633 27.9967351093 61 0.0003788771 27.9971139864 62 0.0003232097 27.9974371960 63 0.0003206383 27.9977578343 64 0.0002952225 27.9980530568 65 0.0002692197 27.9983222765 66 0.0002679676 27.9985902442 67 0.0002447916 27.9988350358 68 0.0001887198 27.9990237556 69 0.0001450268 27.9991687824 70 0.0001387756 27.9993075580 71 0.0001283990 27.9994359571 72 0.0001175873 27.9995535443 73 0.0000962835 27.9996498278 74 0.0000780910 27.9997279188 75 0.0000753147 27.9998032335 76 0.0000697801 27.9998730136 77 0.0000569457 27.9999299593 78 0.0000303009 27.9999602601 79 0.0000242674 27.9999845275 80 0.0000154725 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 4.037712 GB ] [ VIRT MEM : 9.099873 GB ] <<<<< .. .. >>>>> [ WALL TIME: 197.595897 s ] [ CPU TIME: 4076.924152 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 4.037712 GB ] [ VIRT MEM : 9.099873 GB ] <<<<< .. .. >>>>> [ WALL TIME: 197.596726 s ] [ CPU TIME: 4076.982473 s ] <<<<< .. * Saved determinants 1 Wall time: 0:03:22