Date: 06/11/2020 00:11:09 =============== 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 : pyridazine Task server running : tcp://172.28.1.76:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.009010 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.041256 s ] [ CPU TIME: 0.019568 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.042845 s ] [ CPU TIME: 0.020089 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.072318 s ] [ CPU TIME: 0.020884 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.072908 s ] [ CPU TIME: 0.021290 s ] <<<<< .. * mo_num 104 Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.281496 s ] [ CPU TIME: 3.365470 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.857162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.311523 s ] [ CPU TIME: 5.147618 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 10485760 * Dimension of the psi arrays 10485760 * N_int 2 Read psi_det * Number of unique beta determinants 1152883 * Number of unique alpha determinants 1183799 Read psi_coef 10485760 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 2.215717 GB ] [ VIRT MEM : 7.177837 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.694821 s ] [ CPU TIME: 3511.686512 s ] <<<<< .. * Number of active MOs 98 * Number of core MOs 6 * Number of inactive MOs 0 Core MOs: 1 2 3 4 5 6 Active MOs: 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 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 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 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 .. >>>>> [ RES MEM : 2.215866 GB ] [ VIRT MEM : 7.177837 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.698893 s ] [ CPU TIME: 3511.977013 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 2.0000000000 10.0000000000 6 2.0000000000 12.0000000000 7 1.9890423034 13.9890423034 8 1.9868705722 15.9759128756 9 1.9862726396 17.9621855151 10 1.9823962657 19.9445817809 11 1.9821513098 21.9267330907 12 1.9809594548 23.9076925455 13 1.9788918080 25.8865843535 14 1.9773992991 27.8639836526 15 1.9773528458 29.8413364984 16 1.9751264842 31.8164629826 17 1.9727390319 33.7892020145 18 1.9717705635 35.7609725780 19 1.9694972026 37.7304697806 20 1.9428675550 39.6733373357 21 1.9339943309 41.6073316665 22 0.0622364438 41.6695681103 23 0.0442929943 41.7138611046 24 0.0212152855 41.7350763900 25 0.0202972651 41.7553736551 26 0.0166908577 41.7720645129 27 0.0165862619 41.7886507748 28 0.0141579895 41.8028087643 29 0.0126278443 41.8154366086 30 0.0121863088 41.8276229174 31 0.0106204452 41.8382433626 32 0.0102114586 41.8484548212 33 0.0100418933 41.8584967146 34 0.0088143327 41.8673110473 35 0.0075169373 41.8748279846 36 0.0064580248 41.8812860094 37 0.0062759637 41.8875619730 38 0.0060765004 41.8936384735 39 0.0050816483 41.8987201217 40 0.0050403581 41.9037604798 41 0.0050012286 41.9087617084 42 0.0046727391 41.9134344475 43 0.0046069200 41.9180413675 44 0.0044905951 41.9225319627 45 0.0044590911 41.9269910538 46 0.0041199647 41.9311110184 47 0.0039779579 41.9350889763 48 0.0039009900 41.9389899663 49 0.0036987970 41.9426887633 50 0.0034849986 41.9461737618 51 0.0034604155 41.9496341773 52 0.0031467609 41.9527809382 53 0.0031148297 41.9558957680 54 0.0027772340 41.9586730020 55 0.0024617736 41.9611347756 56 0.0023165363 41.9634513119 57 0.0020459392 41.9654972511 58 0.0020373326 41.9675345837 59 0.0019967362 41.9695313199 60 0.0019427454 41.9714740654 61 0.0019315817 41.9734056471 62 0.0017696412 41.9751752883 63 0.0015459975 41.9767212858 64 0.0015202019 41.9782414878 65 0.0013647140 41.9796062017 66 0.0012714438 41.9808776456 67 0.0012506603 41.9821283058 68 0.0011647791 41.9832930850 69 0.0010957657 41.9843888507 70 0.0010582201 41.9854470708 71 0.0009745203 41.9864215911 72 0.0009486031 41.9873701942 73 0.0008914205 41.9882616147 74 0.0008858557 41.9891474704 75 0.0008023321 41.9899498025 76 0.0007630883 41.9907128907 77 0.0007539298 41.9914668206 78 0.0006961186 41.9921629391 79 0.0006853795 41.9928483187 80 0.0006055047 41.9934538234 81 0.0005918056 41.9940456289 82 0.0005293461 41.9945749750 83 0.0005123383 41.9950873133 84 0.0004787026 41.9955660159 85 0.0004322247 41.9959982406 86 0.0004120504 41.9964102910 87 0.0003984226 41.9968087136 88 0.0003978102 41.9972065239 89 0.0003350786 41.9975416025 90 0.0003103822 41.9978519847 91 0.0003078800 41.9981598647 92 0.0002553846 41.9984152493 93 0.0002541398 41.9986693891 94 0.0002055178 41.9988749069 95 0.0001649786 41.9990398856 96 0.0001645211 41.9992044067 97 0.0001346337 41.9993390404 98 0.0001266157 41.9994656561 99 0.0001130907 41.9995787468 100 0.0001042762 41.9996830230 101 0.0001013895 41.9997844125 102 0.0000920724 41.9998764849 103 0.0000790585 41.9999555434 104 0.0000444566 42.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 2.219719 GB ] [ VIRT MEM : 7.268013 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.728946 s ] [ CPU TIME: 3514.103637 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 2.219936 GB ] [ VIRT MEM : 7.268013 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.730013 s ] [ CPU TIME: 3514.179141 s ] <<<<< .. * Saved determinants 1 Wall time: 0:02:27