Date: 24/10/2020 12:23:12 =============== Quantum Package =============== Git Commit: Fixed NaN bug in DIIS Git Date : Wed Sep 2 18:48:45 2020 +0200 Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 EZFIO Dir : benzene Task server running : tcp://172.28.1.114:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001409 s ] [ CPU TIME: 0.058004 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.007694 s ] [ CPU TIME: 0.059073 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.017593 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.010442 s ] [ CPU TIME: 0.059968 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.017593 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.014102 s ] [ CPU TIME: 0.060996 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.017593 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.014750 s ] [ CPU TIME: 0.061437 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019196 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.033845 s ] [ CPU TIME: 0.254660 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.066590 s ] [ CPU TIME: 1.923303 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019531 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.072583 s ] [ CPU TIME: 2.258527 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.077032 s ] [ CPU TIME: 2.541641 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019726 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.082919 s ] [ CPU TIME: 2.929823 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019726 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.086590 s ] [ CPU TIME: 3.178169 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019753 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.089409 s ] [ CPU TIME: 3.368715 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.093143 s ] [ CPU TIME: 3.621025 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.096259 s ] [ CPU TIME: 3.829816 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.736881 0.000000 C 6.000000 -0.638158 0.368441 0.000000 C 6.000000 -0.638158 -0.368441 0.000000 C 6.000000 0.000000 -0.736881 0.000000 C 6.000000 0.638158 -0.368441 0.000000 C 6.000000 0.638158 0.368441 0.000000 H 1.000000 -1.133348 0.654339 0.000000 H 1.000000 -1.133348 -0.654339 0.000000 H 1.000000 0.000000 -1.308677 0.000000 H 1.000000 1.133348 -0.654339 0.000000 H 1.000000 1.133348 0.654339 0.000000 H 1.000000 0.000000 1.308677 0.000000 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.102383 s ] [ CPU TIME: 4.244930 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.019978 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.113130 s ] [ CPU TIME: 4.981688 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.020222 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.114672 s ] [ CPU TIME: 5.087527 s ] <<<<< .. * mo_num 114 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.314050 s ] [ CPU TIME: 18.867438 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.314769 s ] [ CPU TIME: 18.893600 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.315480 s ] [ CPU TIME: 18.918728 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.332291 s ] [ CPU TIME: 19.506612 s ] <<<<< .. AO map initialized : 26357430 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.025963 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.345306 s ] [ CPU TIME: 20.388168 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.025963 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.364298 s ] [ CPU TIME: 21.733939 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 163.234077453613 MB Number of AO integrals : 13834782 cpu time : 606.321816000000 s wall time : 9.52039003372192 s ( x 63.6866571487474 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.216824 GB ] [ VIRT MEM : 5.423626 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.939236 s ] [ CPU TIME: 631.924453 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.221405 GB ] [ VIRT MEM : 5.534389 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.945548 s ] [ CPU TIME: 632.369080 s ] <<<<< .. .. >>>>> [ RES MEM : 0.221405 GB ] [ VIRT MEM : 5.534389 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.946102 s ] [ CPU TIME: 632.408949 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.224789 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.084802 s ] [ CPU TIME: 641.686417 s ] <<<<< .. .. >>>>> [ RES MEM : 0.224789 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.085165 s ] [ CPU TIME: 641.712806 s ] <<<<< .. * Nuclear repulsion energy 385.2770194060182 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.229774 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.139508 s ] [ CPU TIME: 645.615162 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.142720 s ] [ CPU TIME: 645.845812 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.143885 s ] [ CPU TIME: 645.929229 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.144666 s ] [ CPU TIME: 645.985114 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.145449 s ] [ CPU TIME: 646.040970 s ] <<<<< .. .. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.537800 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.145897 s ] [ CPU TIME: 646.073261 s ] <<<<< .. Energy of the guess = -169.607777753711 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -205.4391137371 -35.8313359834 1.6720632000 0.0000000000 1 2 -212.8579474673 -7.4188337302 2.1497697013 0.5000000000 0 3 -216.6878991617 -3.8299516944 0.1867916370 0.2500000000 1 4 -216.7865754263 -0.0986762646 0.0632050369 0.1250000000 0 5 -216.8036943752 -0.0171189489 0.0257425206 0.0625000000 1 6 -216.8064964890 -0.0028021138 0.0103567325 0.0312500000 0 7 -216.8069385297 -0.0004420407 0.0047705390 0.0156250000 1 8 -216.8070082276 -0.0000696978 0.0019596585 0.0078125000 0 9 -216.8070196499 -0.0000114224 0.0007604243 0.0039062500 1 10 -216.8070216392 -0.0000019892 0.0003536426 0.0019531250 0 11 -216.8070220227 -0.0000003835 0.0001560544 0.0009765625 1 12 -216.8070221070 -0.0000000843 0.0000946533 0.0004882812 0 13 -216.8070221281 -0.0000000212 0.0000509439 0.0002441406 1 14 -216.8070221341 -0.0000000059 0.0000301666 0.0001220703 0 15 -216.8070221358 -0.0000000018 0.0000169218 0.0000610352 1 16 -216.8070221365 -0.0000000007 0.0000071597 0.0000305176 2 17 -216.8070221273 0.0000000092 0.0000603926 0.0000610352 0 18 -216.8070221336 -0.0000000063 0.0000332995 0.0000305176 1 19 -216.8070221357 -0.0000000020 0.0000189919 0.0000152588 0 20 -216.8070221363 -0.0000000007 0.0000108975 0.0000076294 1 21 -216.8070221366 -0.0000000002 0.0000062264 0.0000038147 0 22 -216.8070221366 -0.0000000001 0.0000035671 0.0000019073 1 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.232967 GB ] [ VIRT MEM : 5.545757 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.485385 s ] [ CPU TIME: 993.663252 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.3670721412 2 -11.2968284999 3 -11.2968284950 4 -11.1552563805 5 -11.1552563664 6 -11.0839473897 7 -1.8189853769 8 -1.2506958957 9 -1.1860151465 10 -1.1860151458 11 -1.1291554942 12 -0.9821667239 13 -0.9821667155 14 -0.9095044914 15 -0.6021162889 16 -0.6021162849 17 -0.5614766878 18 -0.5614766846 19 -0.5035140455 20 -0.3154147456 21 -0.3154147396 22 0.1916076151 23 0.2093712730 24 0.2093712796 25 0.2741392699 26 0.2741392793 27 0.3329275377 28 0.4045318881 29 0.4202447594 30 0.4202447649 31 0.4475610094 32 0.5385990120 33 0.5385990153 34 0.5687194888 35 0.6595999438 36 0.6595999487 37 0.6711535124 38 0.6711535148 39 0.7018992036 40 0.7667783030 41 0.7667783109 42 0.8695199793 43 0.8872769064 44 0.8872769191 45 0.8924454260 46 0.8924454329 47 0.9681470031 48 1.0630820388 49 1.1179157334 50 1.1664563193 51 1.1664563233 52 1.1956330074 53 1.1956330110 54 1.4436291525 55 1.4618142250 56 1.4661405233 57 1.6864702942 58 1.6864703032 59 1.7071802105 60 1.7440903871 61 1.7493181427 62 1.7493181481 63 1.7621496029 64 1.7621496067 65 1.9342956187 66 1.9342956258 67 2.1696144589 68 2.1696144631 69 2.2453406718 70 2.2453406752 71 2.3308495593 72 2.3784389099 73 2.6143104759 74 2.6863984050 75 2.8330375531 76 2.8330375567 77 2.8557626991 78 2.8557627034 79 2.8565896755 80 2.8565896808 81 2.8628963804 82 2.8628964057 83 2.8795001373 84 2.9918277492 85 3.2121824094 86 3.2243183395 87 3.2243183560 88 3.4007317583 89 3.6048102399 90 3.6048102836 91 3.7598400237 92 3.7814924215 93 3.8544915797 94 3.8544915998 95 4.0172386507 96 4.0172386555 97 4.2926210418 98 4.5846076817 99 4.5846077003 100 5.1151022792 101 5.1151022904 102 5.6915486990 103 5.8704432515 104 5.8704432980 105 6.0724016624 106 6.2486670465 107 6.2486670511 108 6.4688192845 109 7.2227194164 110 11.9527106440 111 11.9527106669 112 14.3970799374 113 14.3970801460 114 25.3261135165 ======== ================ .. >>>>> [ RES MEM : 0.233246 GB ] [ VIRT MEM : 5.684479 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.494133 s ] [ CPU TIME: 994.280075 s ] <<<<< .. * SCF energy -216.8070221366238 .. >>>>> [ RES MEM : 0.233334 GB ] [ VIRT MEM : 5.684479 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.615531 s ] [ CPU TIME: 1002.104069 s ] <<<<< .. Wall time: 0:00:17