Date: 01/03/2021 09:00:35 =============== 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://172.28.1.33:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.077088 s ] [ CPU TIME: 0.058523 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.093276 s ] [ CPU TIME: 0.059354 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.107061 s ] [ CPU TIME: 0.060027 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.121105 s ] [ CPU TIME: 0.060926 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.121606 s ] [ CPU TIME: 0.061290 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019165 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.156506 s ] [ CPU TIME: 1.371792 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.160679 s ] [ CPU TIME: 1.578504 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019516 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.164346 s ] [ CPU TIME: 1.761816 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019524 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.167321 s ] [ CPU TIME: 1.929610 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.170819 s ] [ CPU TIME: 2.138138 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.186294 s ] [ CPU TIME: 3.080584 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019756 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.202028 s ] [ CPU TIME: 4.039040 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019760 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.204672 s ] [ CPU TIME: 4.200658 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019760 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.206865 s ] [ CPU TIME: 4.333905 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.017702 0.000000 C 6.000000 1.017702 0.000000 0.000000 C 6.000000 -1.017702 0.000000 0.000000 C 6.000000 0.000000 -1.017702 0.000000 H 1.000000 0.000000 2.092429 0.000000 H 1.000000 2.092429 0.000000 0.000000 H 1.000000 0.000000 -2.092429 0.000000 H 1.000000 -2.092429 0.000000 0.000000 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.019760 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.212668 s ] [ CPU TIME: 4.694612 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.019981 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.218920 s ] [ CPU TIME: 5.080307 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.220059 s ] [ CPU TIME: 5.151733 s ] <<<<< .. * mo_num 128 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.026031 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.337474 s ] [ CPU TIME: 12.633884 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.026031 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.338025 s ] [ CPU TIME: 12.669978 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.026031 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.338563 s ] [ CPU TIME: 12.705130 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.026031 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.349391 s ] [ CPU TIME: 13.406901 s ] <<<<< .. AO map initialized : 43398586 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.026913 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.351873 s ] [ CPU TIME: 13.570975 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.026913 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.352544 s ] [ CPU TIME: 13.614935 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 244.073244094849 MB Number of AO integrals : 21361963 cpu time : 430.017521000000 s wall time : 7.33464384078979 s ( x 58.6282756646703 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.296089 GB ] [ VIRT MEM : 5.515297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.769752 s ] [ CPU TIME: 449.515852 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.299271 GB ] [ VIRT MEM : 5.642845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.779709 s ] [ CPU TIME: 450.217441 s ] <<<<< .. .. >>>>> [ RES MEM : 0.299271 GB ] [ VIRT MEM : 5.642845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.780687 s ] [ CPU TIME: 450.287370 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.303833 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.013828 s ] [ CPU TIME: 465.761794 s ] <<<<< .. .. >>>>> [ RES MEM : 0.303833 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.014111 s ] [ CPU TIME: 465.783088 s ] <<<<< .. * Nuclear repulsion energy 99.44981960704467 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.310268 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.130154 s ] [ CPU TIME: 473.998670 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.310291 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.136368 s ] [ CPU TIME: 474.438592 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.310432 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.139839 s ] [ CPU TIME: 474.684295 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.310432 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.140466 s ] [ CPU TIME: 474.728579 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.310432 GB ] [ VIRT MEM : 5.644985 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.141080 s ] [ CPU TIME: 474.772120 s ] <<<<< .. .. >>>>> [ RES MEM : 0.310432 GB ] [ VIRT MEM : 5.649128 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.141472 s ] [ CPU TIME: 474.799520 s ] <<<<< .. Energy of the guess = -142.345869903411 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -151.8548816750 -9.5090117716 0.7650104565 0.0000000000 1 2 -152.9000390760 -1.0451574010 0.3246789443 0.0000000000 2 3 -153.6312306077 -0.7311915317 0.0674788481 0.0000000000 3 4 -153.6591448596 -0.0279142519 0.0293009171 0.0000000000 4 5 -153.6637942039 -0.0046493443 0.0070710440 0.0000000000 5 6 -153.6641050760 -0.0003108721 0.0011266532 0.0000000000 6 7 -153.6641094266 -0.0000043506 0.0002153044 0.0000000000 7 8 -153.6641097633 -0.0000003367 0.0000993708 0.0000000000 8 9 -153.6641098098 -0.0000000465 0.0000165471 0.0000000000 9 10 -153.6641098108 -0.0000000010 0.0000041010 0.0000000000 10 11 -153.6641098109 -0.0000000001 0.0000012556 0.0000000000 11 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.315205 GB ] [ VIRT MEM : 5.649357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.573121 s ] [ CPU TIME: 764.070332 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.2601640011 2 -11.2593068210 3 -11.2593065221 4 -11.2582545074 5 -1.2183347890 6 -0.9219099298 7 -0.9219098111 8 -0.7302572414 9 -0.7178903286 10 -0.6422463826 11 -0.5679123370 12 -0.5293157561 13 -0.5293156660 14 -0.0906670363 15 -0.0906668304 16 0.0389384682 17 0.0441903292 18 0.0441903383 19 0.0581729096 20 0.1253032879 21 0.1269445710 22 0.1344444601 23 0.1344444653 24 0.1470500391 25 0.1591054064 26 0.1591054980 27 0.1618357786 28 0.1624779407 29 0.1695545779 30 0.1695546030 31 0.1834978577 32 0.1924750765 33 0.2647639164 34 0.2647639257 35 0.3293832918 36 0.3373078708 37 0.3518928897 38 0.3518929278 39 0.3766096947 40 0.3878352807 41 0.4033905356 42 0.4251602827 43 0.4251603602 44 0.4254483771 45 0.4389991004 46 0.4674718606 47 0.4674719161 48 0.4902682078 49 0.5268103841 50 0.5363858619 51 0.5686897512 52 0.5686897617 53 0.5753804884 54 0.6072030907 55 0.6072031015 56 0.6442100759 57 0.6528453312 58 0.6590566572 59 0.6590567102 60 0.6824133707 61 0.6824134233 62 0.7059876061 63 0.7116690078 64 0.7163878439 65 0.7289348029 66 0.7781440702 67 0.7781441253 68 0.8520611168 69 0.8577656254 70 0.8853097909 71 0.8853098768 72 0.9033719988 73 0.9473956540 74 1.0422480733 75 1.0424365318 76 1.0424365709 77 1.1108631230 78 1.1108632070 79 1.1136565112 80 1.1136565688 81 1.1397043253 82 1.2108989044 83 1.2983066429 84 1.3094421249 85 1.3758188990 86 1.4152324271 87 1.4893264885 88 1.5053800191 89 1.5171816436 90 1.5171816902 91 1.5904715627 92 1.6467391522 93 1.6557193776 94 1.6557194437 95 1.7342749205 96 1.7345131615 97 1.7508570352 98 1.7678738490 99 1.7678739494 100 1.8871304128 101 1.8871305199 102 1.9212867020 103 1.9212867417 104 1.9525216023 105 2.0485976715 106 2.0554439830 107 2.0554440243 108 2.1372462420 109 2.2636615410 110 2.2905612719 111 2.2905613905 112 2.3101858851 113 2.3266602424 114 2.3525246749 115 2.3525248324 116 2.3950240114 117 2.6420188208 118 2.7439165381 119 2.7572330440 120 2.7572331057 121 2.7798655003 122 2.8410342674 123 2.8410344233 124 3.0385533833 125 3.4668562169 126 3.6866333024 127 3.6866334719 128 4.4534440988 ======== ================ .. >>>>> [ RES MEM : 0.315567 GB ] [ VIRT MEM : 5.788078 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.581078 s ] [ CPU TIME: 764.615061 s ] <<<<< .. * SCF energy -153.6641098108791 .. >>>>> [ RES MEM : 0.315666 GB ] [ VIRT MEM : 5.788078 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.759924 s ] [ CPU TIME: 776.042355 s ] <<<<< .. Wall time: 0:00:22