Date: 23/01/2021 11:29:00 =============== 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://172.28.1.60:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001595 s ] [ CPU TIME: 0.059700 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.009917 s ] [ CPU TIME: 0.060607 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.012294 s ] [ CPU TIME: 0.061314 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.016399 s ] [ CPU TIME: 0.062417 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.016847 s ] [ CPU TIME: 0.062738 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019169 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.051972 s ] [ CPU TIME: 0.191767 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019455 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056353 s ] [ CPU TIME: 0.427722 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.069017 s ] [ CPU TIME: 1.221888 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.085637 s ] [ CPU TIME: 2.291524 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.090055 s ] [ CPU TIME: 2.575439 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.093432 s ] [ CPU TIME: 2.800352 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019669 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.095830 s ] [ CPU TIME: 2.961345 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.098055 s ] [ CPU TIME: 3.112932 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.100207 s ] [ CPU TIME: 3.259093 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 -0.782486 -0.672080 0.000000 C 6.000000 0.782486 -0.672080 0.000000 C 6.000000 -0.782486 0.672080 0.000000 C 6.000000 0.782486 0.672080 0.000000 H 1.000000 -1.542278 -1.434041 0.000000 H 1.000000 1.542278 -1.434041 0.000000 H 1.000000 -1.542278 1.434041 0.000000 H 1.000000 1.542278 1.434041 0.000000 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.102845 s ] [ CPU TIME: 3.439592 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.107256 s ] [ CPU TIME: 3.742561 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 4.923073 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.108548 s ] [ CPU TIME: 3.831979 s ] <<<<< .. * mo_num 80 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.009201 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.161427 s ] [ CPU TIME: 7.480639 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.009201 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.162063 s ] [ CPU TIME: 7.524919 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.009201 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.162714 s ] [ CPU TIME: 7.569416 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.022770 GB ] [ VIRT MEM : 5.009201 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.177465 s ] [ CPU TIME: 8.583854 s ] <<<<< .. AO map initialized : 6374235 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.022980 GB ] [ VIRT MEM : 5.009201 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.178855 s ] [ CPU TIME: 8.679231 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.022980 GB ] [ VIRT MEM : 5.009201 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.179671 s ] [ CPU TIME: 8.735390 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 36.0937938690186 MB Number of AO integrals : 3172943 cpu time : 96.0581440000000 s wall time : 1.64587402343750 s ( x 58.3629990097159 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.092548 GB ] [ VIRT MEM : 5.278072 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.842597 s ] [ CPU TIME: 105.969930 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.095619 GB ] [ VIRT MEM : 5.380924 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.846061 s ] [ CPU TIME: 106.213632 s ] <<<<< .. .. >>>>> [ RES MEM : 0.095619 GB ] [ VIRT MEM : 5.380924 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.846469 s ] [ CPU TIME: 106.242948 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.099083 GB ] [ VIRT MEM : 5.381107 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.029194 s ] [ CPU TIME: 118.765549 s ] <<<<< .. .. >>>>> [ RES MEM : 0.099083 GB ] [ VIRT MEM : 5.381107 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.029470 s ] [ CPU TIME: 118.786493 s ] <<<<< .. * Nuclear repulsion energy 98.83857178004062 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.105576 GB ] [ VIRT MEM : 5.381107 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.045178 s ] [ CPU TIME: 119.912568 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.105579 GB ] [ VIRT MEM : 5.381107 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.047120 s ] [ CPU TIME: 120.050483 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.105579 GB ] [ VIRT MEM : 5.381107 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.048272 s ] [ CPU TIME: 120.134641 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.105579 GB ] [ VIRT MEM : 5.381107 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.048928 s ] [ CPU TIME: 120.182529 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.105579 GB ] [ VIRT MEM : 5.381107 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.049571 s ] [ CPU TIME: 120.228115 s ] <<<<< .. .. >>>>> [ RES MEM : 0.105579 GB ] [ VIRT MEM : 5.385017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.049894 s ] [ CPU TIME: 120.251606 s ] <<<<< .. Energy of the guess = -150.055869054000 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -153.5295353160 -3.4736662620 0.2299224758 0.0000000000 1 2 -153.6252496941 -0.0957143781 0.0840535079 0.0000000000 2 3 -153.6457179950 -0.0204683009 0.0091378235 0.0000000000 3 4 -153.6462156374 -0.0004976424 0.0013501963 0.0000000000 4 5 -153.6462239582 -0.0000083208 0.0008792496 0.0000000000 5 6 -153.6462252088 -0.0000012507 0.0010006632 0.5000000000 0 7 -153.6462255188 -0.0000003100 0.0002568415 0.2500000000 1 8 -153.6462256834 -0.0000001646 0.0001748004 0.1250000000 0 9 -153.6462257537 -0.0000000703 0.0001038577 0.0625000000 1 10 -153.6462257766 -0.0000000229 0.0000528018 0.0312500000 0 11 -153.6462257825 -0.0000000058 0.0000239547 0.0156250000 1 12 -153.6462257837 -0.0000000012 0.0000101623 0.0078125000 0 13 -153.6462257839 -0.0000000002 0.0000041895 0.0039062500 1 14 -153.6462257840 -0.0000000000 0.0000017120 0.0019531250 0 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.107418 GB ] [ VIRT MEM : 5.385017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.052736 s ] [ CPU TIME: 252.658703 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.2483677165 2 -11.2479170793 3 -11.2468017661 4 -11.2463486262 5 -1.1627511292 6 -0.9152664843 7 -0.8306437457 8 -0.7059744415 9 -0.7000124505 10 -0.5576512415 11 -0.5400608375 12 -0.4740103539 13 -0.4624020459 14 -0.2749995460 15 0.0643821995 16 0.0827756791 17 0.0850529145 18 0.0874757801 19 0.1019597655 20 0.1331429877 21 0.1402249997 22 0.1638476149 23 0.1644249616 24 0.1666738166 25 0.1720304901 26 0.1775587190 27 0.1977898143 28 0.2192150864 29 0.2517733191 30 0.2525201305 31 0.2904586095 32 0.3093548128 33 0.3307263801 34 0.3494967352 35 0.3931865099 36 0.4198062719 37 0.4296464579 38 0.4965783748 39 0.5231077287 40 0.7714473636 41 0.8017429743 42 0.8963371916 43 0.9043140893 44 0.9164275830 45 0.9236941198 46 0.9629728021 47 1.0009063971 48 1.0200746714 49 1.0568519995 50 1.0972768433 51 1.1040512351 52 1.1647064948 53 1.1848213654 54 1.2260152390 55 1.2510067006 56 1.3017527841 57 1.4389855177 58 1.4996078943 59 1.5393847237 60 1.5540236587 61 1.6452620131 62 1.7984020391 63 1.8636766486 64 1.8869755146 65 1.9087871138 66 2.0448568801 67 2.2135746769 68 2.3371046495 69 2.3380746979 70 2.4020198105 71 2.5864681995 72 2.6393666640 73 2.7240007371 74 2.7786932038 75 2.8228288406 76 2.9004741015 77 2.9861870497 78 3.0900971850 79 3.3073572670 80 3.4000349414 ======== ================ .. >>>>> [ RES MEM : 0.107788 GB ] [ VIRT MEM : 5.559341 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.056260 s ] [ CPU TIME: 252.892474 s ] <<<<< .. * SCF energy -153.6462257839664 .. >>>>> [ RES MEM : 0.107845 GB ] [ VIRT MEM : 5.559341 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.154052 s ] [ CPU TIME: 259.383482 s ] <<<<< .. Wall time: 0:00:06