Date: 11/05/2021 17:32:51 =============== Quantum Package =============== Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 Git Date : Fri Apr 23 23:57:13 2021 +0200 Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e EZFIO Dir : thiophene Task server running : tcp://10.131.16.178:41279 .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.012638 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.065342 s ] [ CPU TIME: 0.032788 s ] <<<<< .. * mo_num 94 Read mo_coef .. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. .. >>>>> [ RES MEM : 0.016510 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.147265 s ] [ CPU TIME: 4.431837 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.016510 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.151274 s ] [ CPU TIME: 4.943787 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.229279 s ] [ CPU TIME: 14.844392 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.232409 s ] [ CPU TIME: 15.241864 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.233301 s ] [ CPU TIME: 15.355632 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.017139 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.246168 s ] [ CPU TIME: 16.922292 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.017185 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.252573 s ] [ CPU TIME: 17.700889 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.017212 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.268305 s ] [ CPU TIME: 19.616109 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.281183 s ] [ CPU TIME: 21.242950 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.320132 s ] [ CPU TIME: 26.190998 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.017406 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.343258 s ] [ CPU TIME: 29.128792 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.017414 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.351276 s ] [ CPU TIME: 30.148238 s ] <<<<< .. .. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.359293 s ] [ CPU TIME: 31.166366 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.234796 -0.052169 C 6.000000 0.000000 -1.234796 -0.052169 C 6.000000 0.000000 0.711065 -1.313935 C 6.000000 0.000000 -0.711065 -1.313935 S 16.000000 0.000000 0.000000 1.149641 H 1.000000 0.000000 2.270319 0.235893 H 1.000000 0.000000 -2.270319 0.235893 H 1.000000 0.000000 1.316382 -2.205444 H 1.000000 0.000000 -1.316382 -2.205444 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0748 Angstrom .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020164 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.477062 s ] [ CPU TIME: 46.110790 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.020164 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.479572 s ] [ CPU TIME: 46.433289 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 0.020164 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.483228 s ] [ CPU TIME: 46.900930 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.020164 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.506864 s ] [ CPU TIME: 49.902654 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020470 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.559965 s ] [ CPU TIME: 56.652067 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020470 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.654880 s ] [ CPU TIME: 68.707538 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020470 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.655839 s ] [ CPU TIME: 68.829993 s ] <<<<< .. AO map initialized : 12253725 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020699 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.657088 s ] [ CPU TIME: 68.989573 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.020699 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.658071 s ] [ CPU TIME: 69.114513 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.023109 GB ] [ VIRT MEM : 8.998444 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.732551 s ] [ CPU TIME: 74.323828 s ] <<<<< .. Sorting the map AO integrals provided: Size of AO map : 75.8041572570801 MB Number of AO integrals : 6444674 cpu time : 376.543177000000 s wall time : 3.22214603424072 s ( x 116.860990469890 ) .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.161427 GB ] [ VIRT MEM : 9.201946 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.893313 s ] [ CPU TIME: 447.264536 s ] <<<<< .. .. >>>>> [ RES MEM : 0.161427 GB ] [ VIRT MEM : 9.201946 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.893591 s ] [ CPU TIME: 447.305300 s ] <<<<< .. * Nuclear repulsion energy 202.7006506490766 * mo_label Canonical .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.161427 GB ] [ VIRT MEM : 9.201946 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.916569 s ] [ CPU TIME: 450.223266 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.161427 GB ] [ VIRT MEM : 9.201946 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.917697 s ] [ CPU TIME: 450.367581 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.161427 GB ] [ VIRT MEM : 9.201946 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.918549 s ] [ CPU TIME: 450.476151 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 0.162514 GB ] [ VIRT MEM : 9.201946 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.002257 s ] [ CPU TIME: 461.107118 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.170284 GB ] [ VIRT MEM : 9.212093 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.035835 s ] [ CPU TIME: 465.395480 s ] <<<<< .. .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.171829 GB ] [ VIRT MEM : 9.212093 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.107997 s ] [ CPU TIME: 474.633765 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.171829 GB ] [ VIRT MEM : 9.212093 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.108808 s ] [ CPU TIME: 474.736413 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.171829 GB ] [ VIRT MEM : 9.212093 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.112120 s ] [ CPU TIME: 475.157955 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.171829 GB ] [ VIRT MEM : 9.212093 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.189405 s ] [ CPU TIME: 484.973047 s ] <<<<< .. Read mo_occ .. >>>>> [ RES MEM : 0.173908 GB ] [ VIRT MEM : 9.214298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.267407 s ] [ CPU TIME: 490.397840 s ] <<<<< .. Energy of the guess = -551.321002446434 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -551.3210024465 -0.0000000000 0.0000020726 0.0000000000 1 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.188011 GB ] [ VIRT MEM : 9.214298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.587250 s ] [ CPU TIME: 531.273807 s ] <<<<< .. ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.188126 GB ] [ VIRT MEM : 9.216381 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.962475 s ] [ CPU TIME: 568.524709 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -91.9782080652 2 -11.2640169282 3 -11.2639881955 4 -11.2410931824 5 -11.2400977367 6 -8.9821081009 7 -6.6636846515 8 -6.6626759495 9 -6.6608347117 10 -1.1708868096 11 -0.9848017507 12 -0.9835370449 13 -0.7668650107 14 -0.7493889856 15 -0.6962100550 16 -0.5742974239 17 -0.5490885469 18 -0.5247509034 19 -0.5201043993 20 -0.4721138315 21 -0.3439035383 22 -0.3252054198 23 0.1259646793 24 0.1931668259 25 0.1948037596 26 0.2213836863 27 0.2324285448 28 0.2343070231 29 0.2641461572 30 0.2862506877 31 0.4092140000 32 0.4419841999 33 0.5437944558 34 0.5915998818 35 0.6042911730 36 0.6472281337 37 0.6740442900 38 0.6910958147 39 0.6963736406 40 0.6995724367 41 0.7227098236 42 0.7244088902 43 0.7398409573 44 0.8029714385 45 0.8058767007 46 0.8179131574 47 0.8429506438 48 0.8672048249 49 0.8771543082 50 0.9245929228 51 0.9372636346 52 0.9800802935 53 0.9885829648 54 1.0814216397 55 1.1093865545 56 1.1427194095 57 1.1679085252 58 1.2176534427 59 1.2266670091 60 1.2506242182 61 1.2844668584 62 1.3162932397 63 1.3554409715 64 1.4142138642 65 1.5264999042 66 1.5357304832 67 1.5921859086 68 1.6386700721 69 1.7476811727 70 1.7568678008 71 1.8270028721 72 1.8461574237 73 1.8757952083 74 1.9279801812 75 1.9434086794 76 1.9665753995 77 2.0193282775 78 2.0283231054 79 2.0950787108 80 2.1038944993 81 2.2248765977 82 2.2301607949 83 2.2397506018 84 2.2747751731 85 2.3467874033 86 2.4356956788 87 2.4652058997 88 2.7105097898 89 2.7114152126 90 2.7618525264 91 2.8798562109 92 2.9674360931 93 3.0756486810 94 3.5947928920 ======== ================ .. >>>>> [ RES MEM : 0.188194 GB ] [ VIRT MEM : 9.216381 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.969941 s ] [ CPU TIME: 569.480579 s ] <<<<< .. * SCF energy -551.3210024464760 .. >>>>> [ RES MEM : 0.188522 GB ] [ VIRT MEM : 9.216381 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.542087 s ] [ CPU TIME: 620.080288 s ] <<<<< .. Wall time: 0:00:12