Date: 25/01/2021 10:23:23 =============== 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://172.28.0.98:41279 .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001172 s ] [ CPU TIME: 0.056851 s ] <<<<< .. * mo_num 80 Read mo_coef .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.070701 s ] [ CPU TIME: 2.352396 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.082670 s ] [ CPU TIME: 2.913637 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019939 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.086200 s ] [ CPU TIME: 3.072123 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.089068 s ] [ CPU TIME: 3.198195 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019962 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.091634 s ] [ CPU TIME: 3.315233 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.020138 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.095887 s ] [ CPU TIME: 3.513840 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020138 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.110460 s ] [ CPU TIME: 4.197757 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.020168 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.113019 s ] [ CPU TIME: 4.318679 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.020172 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.115705 s ] [ CPU TIME: 4.445239 s ] <<<<< .. .. >>>>> [ RES MEM : 0.020172 GB ] [ VIRT MEM : 4.928764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.118096 s ] [ CPU TIME: 4.557934 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 ================ ============ ============ ============ ============ * mo_label Canonical .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.022873 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.181713 s ] [ CPU TIME: 7.599760 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.022873 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.192650 s ] [ CPU TIME: 8.134919 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.022873 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.193228 s ] [ CPU TIME: 8.164026 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.022873 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.197697 s ] [ CPU TIME: 8.386334 s ] <<<<< .. .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.022873 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.203687 s ] [ CPU TIME: 8.718340 s ] <<<<< .. .. >>>>> [ RES MEM : 0.022873 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.203932 s ] [ CPU TIME: 8.732316 s ] <<<<< .. * Nuclear repulsion energy 99.44981960704467 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022873 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.216700 s ] [ CPU TIME: 9.432818 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022873 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.217379 s ] [ CPU TIME: 9.470889 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.023102 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.249423 s ] [ CPU TIME: 11.229121 s ] <<<<< .. AO map initialized : 6374235 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.023335 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.252349 s ] [ CPU TIME: 11.388370 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.023335 GB ] [ VIRT MEM : 5.015011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.253103 s ] [ CPU TIME: 11.431105 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 36.3832054138184 MB Number of AO integrals : 3212443 cpu time : 78.5885690000000 s wall time : 1.43303608894348 s ( x 54.8406070205392 ) .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.091606 GB ] [ VIRT MEM : 5.276009 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.719191 s ] [ CPU TIME: 92.341569 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.091629 GB ] [ VIRT MEM : 5.276009 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.722753 s ] [ CPU TIME: 92.584673 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.091629 GB ] [ VIRT MEM : 5.276009 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.723421 s ] [ CPU TIME: 92.631575 s ] <<<<< .. .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.091629 GB ] [ VIRT MEM : 5.276009 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.724028 s ] [ CPU TIME: 92.673741 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.095730 GB ] [ VIRT MEM : 5.378860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.728166 s ] [ CPU TIME: 92.952548 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.097569 GB ] [ VIRT MEM : 5.378860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.729899 s ] [ CPU TIME: 93.074836 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.097569 GB ] [ VIRT MEM : 5.378860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.730471 s ] [ CPU TIME: 93.115576 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.097569 GB ] [ VIRT MEM : 5.378860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.731053 s ] [ CPU TIME: 93.156451 s ] <<<<< .. .. >>>>> [ RES MEM : 0.097569 GB ] [ VIRT MEM : 5.378860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.731384 s ] [ CPU TIME: 93.180077 s ] <<<<< .. Energy of the guess = -153.599389512946 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -153.5993895130 -0.0000000001 0.0000034377 0.0000000000 1 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.098083 GB ] [ VIRT MEM : 5.378860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.760176 s ] [ CPU TIME: 95.210647 s ] <<<<< .. ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.099491 GB ] [ VIRT MEM : 5.379044 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.027978 s ] [ CPU TIME: 111.417749 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.2582129542 2 -11.2574243549 3 -11.2571934249 4 -11.2564069300 5 -1.1810993645 6 -0.8822357897 7 -0.8765085885 8 -0.7110169765 9 -0.7097069937 10 -0.5532126789 11 -0.5256075265 12 -0.5186928100 13 -0.4774933842 14 -0.2324523136 15 0.0308223275 16 0.0808021385 17 0.0855869638 18 0.0859007797 19 0.1015334131 20 0.1321082632 21 0.1395712692 22 0.1621307534 23 0.1688031825 24 0.1697767926 25 0.1699055327 26 0.1750246992 27 0.1806473526 28 0.2192981037 29 0.2496253769 30 0.2519490134 31 0.2897502638 32 0.3032290963 33 0.3457430700 34 0.3823558674 35 0.3908671035 36 0.4019257753 37 0.4489032318 38 0.4577708509 39 0.5239539216 40 0.7807133618 41 0.8095481360 42 0.8798444013 43 0.9198551774 44 0.9369595150 45 0.9396366930 46 0.9506154725 47 0.9540462874 48 0.9938006759 49 1.0279730232 50 1.0860991245 51 1.1282350636 52 1.1331850606 53 1.1544277187 54 1.2354162382 55 1.2492301160 56 1.2615740008 57 1.4862947689 58 1.4884987855 59 1.4897282261 60 1.5624843882 61 1.5828334402 62 1.8064649241 63 1.8095000148 64 1.8900276395 65 1.9029418510 66 2.1567140501 67 2.2903174600 68 2.2934629435 69 2.2966236161 70 2.4888396373 71 2.4947238048 72 2.6322453612 73 2.7388078729 74 2.7476784316 75 2.7483539819 76 2.9866339097 77 2.9898933049 78 2.9938804771 79 3.2835795787 80 3.4109894432 ======== ================ .. >>>>> [ RES MEM : 0.100845 GB ] [ VIRT MEM : 5.553368 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.031658 s ] [ CPU TIME: 111.659883 s ] <<<<< .. * SCF energy -153.5993895130135 .. >>>>> [ RES MEM : 0.101986 GB ] [ VIRT MEM : 5.553368 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.136353 s ] [ CPU TIME: 118.571185 s ] <<<<< .. Wall time: 0:00:06