Date: 01/03/2021 18:39:03 =============== 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 Task server running : tcp://172.28.0.212:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.014344 s ] [ CPU TIME: 0.033424 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.023643 s ] [ CPU TIME: 0.034070 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.044456 s ] [ CPU TIME: 0.035118 s ] <<<<< .. * mo_num 128 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.057972 s ] [ CPU TIME: 0.036141 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019409 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.117274 s ] [ CPU TIME: 1.727123 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019409 GB ] [ VIRT MEM : 4.923653 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.134019 s ] [ CPU TIME: 2.729170 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 16883182 * Dimension of the psi arrays 16883182 * N_int 2 Read psi_det * Number of unique beta determinants 1598935 * Number of unique alpha determinants 1598935 Read psi_coef 16883182 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 3.569538 GB ] [ VIRT MEM : 8.552437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 209.387907 s ] [ CPU TIME: 5347.631285 s ] <<<<< .. * Number of active MOs 124 * 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 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 .. >>>>> [ RES MEM : 3.569580 GB ] [ VIRT MEM : 8.552437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 209.407496 s ] [ CPU TIME: 5349.020046 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 1.9846686640 9.9846686640 6 1.9798346463 11.9645033102 7 1.9776390040 13.9421423142 8 1.9748531213 15.9169954356 9 1.9734894378 17.8904848734 10 1.9668396983 19.8573245717 11 1.9666279851 21.8239525568 12 1.9641923692 23.7881449260 13 1.9344402422 25.7225851681 14 1.9295564976 27.6521416658 15 0.0543190316 27.7064606974 16 0.0471759678 27.7536366652 17 0.0223345439 27.7759712091 18 0.0184412414 27.7944124505 19 0.0175964832 27.8120089337 20 0.0174655375 27.8294744712 21 0.0154579492 27.8449324204 22 0.0132664649 27.8581988853 23 0.0128242369 27.8710231221 24 0.0105445743 27.8815676964 25 0.0095264377 27.8910941341 26 0.0078391035 27.8989332376 27 0.0075048131 27.9064380507 28 0.0073153403 27.9137533910 29 0.0072371776 27.9209905686 30 0.0069612103 27.9279517789 31 0.0062320212 27.9341838001 32 0.0049640327 27.9391478329 33 0.0043656242 27.9435134571 34 0.0042060250 27.9477194821 35 0.0041510635 27.9518705456 36 0.0031429062 27.9550134518 37 0.0029934751 27.9580069269 38 0.0029113680 27.9609182949 39 0.0025737792 27.9634920741 40 0.0025496018 27.9660416759 41 0.0023314198 27.9683730957 42 0.0023140912 27.9706871869 43 0.0019707325 27.9726579194 44 0.0018318257 27.9744897452 45 0.0015214696 27.9760112147 46 0.0015007838 27.9775119985 47 0.0014410131 27.9789530116 48 0.0013147982 27.9802678097 49 0.0013020141 27.9815698238 50 0.0010257663 27.9825955900 51 0.0009737225 27.9835693125 52 0.0009324390 27.9845017515 53 0.0009210489 27.9854228004 54 0.0009054109 27.9863282113 55 0.0007786878 27.9871068991 56 0.0007441189 27.9878510179 57 0.0007286392 27.9885796571 58 0.0006962652 27.9892759224 59 0.0006086404 27.9898845628 60 0.0005598284 27.9904443912 61 0.0005296681 27.9909740593 62 0.0005054757 27.9914795350 63 0.0004927107 27.9919722457 64 0.0004771374 27.9924493831 65 0.0004592750 27.9929086581 66 0.0004053185 27.9933139766 67 0.0003998319 27.9937138085 68 0.0003266200 27.9940404286 69 0.0003257175 27.9943661460 70 0.0003200585 27.9946862046 71 0.0003096779 27.9949958825 72 0.0003076868 27.9953035693 73 0.0002981895 27.9956017588 74 0.0002603276 27.9958620864 75 0.0002277578 27.9960898442 76 0.0001933976 27.9962832417 77 0.0001738197 27.9964570615 78 0.0001734733 27.9966305348 79 0.0001689505 27.9967994852 80 0.0001688377 27.9969683229 81 0.0001674204 27.9971357433 82 0.0001585968 27.9972943401 83 0.0001510895 27.9974454296 84 0.0001480973 27.9975935269 85 0.0001326321 27.9977261590 86 0.0001231892 27.9978493482 87 0.0001183942 27.9979677424 88 0.0001153922 27.9980831346 89 0.0001129473 27.9981960818 90 0.0001091758 27.9983052576 91 0.0001064804 27.9984117381 92 0.0001013442 27.9985130823 93 0.0000953211 27.9986084033 94 0.0000888715 27.9986972749 95 0.0000879274 27.9987852023 96 0.0000858499 27.9988710522 97 0.0000808410 27.9989518932 98 0.0000690088 27.9990209020 99 0.0000682832 27.9990891852 100 0.0000637739 27.9991529591 101 0.0000610131 27.9992139722 102 0.0000579328 27.9992719050 103 0.0000564896 27.9993283946 104 0.0000526468 27.9993810414 105 0.0000512659 27.9994323073 106 0.0000492312 27.9994815385 107 0.0000452738 27.9995268123 108 0.0000436872 27.9995704995 109 0.0000427829 27.9996132824 110 0.0000413206 27.9996546030 111 0.0000398410 27.9996944440 112 0.0000357593 27.9997302033 113 0.0000342502 27.9997644535 114 0.0000339383 27.9997983918 115 0.0000322504 27.9998306422 116 0.0000261530 27.9998567952 117 0.0000257116 27.9998825068 118 0.0000246975 27.9999072043 119 0.0000206743 27.9999278786 120 0.0000146485 27.9999425271 121 0.0000130721 27.9999555992 122 0.0000107880 27.9999663872 123 0.0000076573 27.9999740445 124 0.0000069871 27.9999810316 125 0.0000058138 27.9999868453 126 0.0000057290 27.9999925744 127 0.0000040750 27.9999966493 128 0.0000033507 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 3.575687 GB ] [ VIRT MEM : 8.642551 GB ] <<<<< .. .. >>>>> [ WALL TIME: 209.436948 s ] [ CPU TIME: 5351.104358 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 3.575687 GB ] [ VIRT MEM : 8.642551 GB ] <<<<< .. .. >>>>> [ WALL TIME: 209.437784 s ] [ CPU TIME: 5351.163508 s ] <<<<< .. * Saved determinants 1 Wall time: 0:03:34