Date: 11/05/2021 17:27:40 =============== 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 : pyrrole Task server running : tcp://10.131.0.18:41279 .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.012634 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001106 s ] [ CPU TIME: 0.033282 s ] <<<<< .. * mo_num 95 Read mo_coef .. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. .. >>>>> [ RES MEM : 0.016502 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.118734 s ] [ CPU TIME: 9.109313 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.016502 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.119669 s ] [ CPU TIME: 9.230958 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.294511 s ] [ CPU TIME: 24.278601 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.295338 s ] [ CPU TIME: 24.382671 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.296103 s ] [ CPU TIME: 24.481719 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.017143 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.300590 s ] [ CPU TIME: 24.987580 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.017181 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.304163 s ] [ CPU TIME: 25.418374 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.017208 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.308366 s ] [ CPU TIME: 25.899413 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017361 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.312466 s ] [ CPU TIME: 26.413101 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017361 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.337611 s ] [ CPU TIME: 29.607987 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.470427 s ] [ CPU TIME: 46.476806 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.473816 s ] [ CPU TIME: 46.907882 s ] <<<<< .. .. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.477319 s ] [ CPU TIME: 47.352512 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.121457 0.331670 C 6.000000 0.000000 -1.121457 0.331670 C 6.000000 0.000000 0.712108 -0.981660 C 6.000000 0.000000 -0.712108 -0.981660 N 7.000000 0.000000 0.000000 1.116217 H 1.000000 0.000000 0.000000 2.118071 H 1.000000 0.000000 2.104265 0.766408 H 1.000000 0.000000 -2.104265 0.766408 H 1.000000 0.000000 1.358539 -1.840675 H 1.000000 0.000000 -1.358539 -1.840675 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0019 Angstrom .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.600582 s ] [ CPU TIME: 62.985296 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.601302 s ] [ CPU TIME: 63.080577 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.603925 s ] [ CPU TIME: 63.416511 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.611319 s ] [ CPU TIME: 64.355851 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020359 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.616083 s ] [ CPU TIME: 64.963459 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020359 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.624596 s ] [ CPU TIME: 66.045701 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020359 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.625521 s ] [ CPU TIME: 66.163640 s ] <<<<< .. AO map initialized : 12753775 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020584 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.626717 s ] [ CPU TIME: 66.316605 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.020584 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.627628 s ] [ CPU TIME: 66.432508 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.022652 GB ] [ VIRT MEM : 8.998444 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.689548 s ] [ CPU TIME: 70.598623 s ] <<<<< .. Sorting the map AO integrals provided: Size of AO map : 79.9365100860596 MB Number of AO integrals : 6728921 cpu time : 227.678875000000 s wall time : 2.35609197616577 s ( x 96.6341201036291 ) .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.161552 GB ] [ VIRT MEM : 9.207817 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.997584 s ] [ CPU TIME: 295.822328 s ] <<<<< .. .. >>>>> [ RES MEM : 0.161552 GB ] [ VIRT MEM : 9.207817 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.997859 s ] [ CPU TIME: 295.861504 s ] <<<<< .. * Nuclear repulsion energy 161.2755758666519 * mo_label Canonical .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.161552 GB ] [ VIRT MEM : 9.207817 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.019448 s ] [ CPU TIME: 298.602761 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.161552 GB ] [ VIRT MEM : 9.207817 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.020157 s ] [ CPU TIME: 298.692960 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.161552 GB ] [ VIRT MEM : 9.207817 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.020826 s ] [ CPU TIME: 298.780226 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 0.161880 GB ] [ VIRT MEM : 9.207817 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.054526 s ] [ CPU TIME: 303.060837 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.167793 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.090446 s ] [ CPU TIME: 307.647189 s ] <<<<< .. .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.169979 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.168711 s ] [ CPU TIME: 317.661904 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.169979 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.169373 s ] [ CPU TIME: 317.746496 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.169979 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.187073 s ] [ CPU TIME: 319.994205 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.169979 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.188033 s ] [ CPU TIME: 320.116491 s ] <<<<< .. Read mo_occ .. >>>>> [ RES MEM : 0.172188 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.218031 s ] [ CPU TIME: 323.920003 s ] <<<<< .. Energy of the guess = -208.828614693048 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -208.8286146931 -0.0000000001 0.0000006980 0.0000000000 1 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.172569 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.533013 s ] [ CPU TIME: 364.137822 s ] <<<<< .. ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.179123 GB ] [ VIRT MEM : 9.218334 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.848011 s ] [ CPU TIME: 384.919713 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -15.6048826127 2 -11.2514550427 3 -11.2514157257 4 -11.2084708535 5 -11.2074745542 6 -1.2891815036 7 -1.0375713729 8 -0.9742487595 9 -0.7888801429 10 -0.7637336080 11 -0.7323376627 12 -0.5872422188 13 -0.5785455643 14 -0.5627510180 15 -0.5424897316 16 -0.5215240613 17 -0.3405027533 18 -0.2929027634 19 0.1790317456 20 0.1932587855 21 0.2304529437 22 0.2308231072 23 0.2471411983 24 0.2495049726 25 0.2564955335 26 0.3989847802 27 0.4002231907 28 0.4573393406 29 0.4770705197 30 0.5730942037 31 0.6228030325 32 0.6966112104 33 0.6973162849 34 0.7309012873 35 0.7391421711 36 0.7499869102 37 0.7630732441 38 0.7792167247 39 0.7809902423 40 0.8624223865 41 0.8783968202 42 0.8892674008 43 0.9786230158 44 0.9804297914 45 1.0048283734 46 1.0636286231 47 1.0773378544 48 1.0897712155 49 1.1314976896 50 1.1463035939 51 1.2420809910 52 1.2508688891 53 1.2791345964 54 1.2993116322 55 1.3350299992 56 1.3575060979 57 1.3740722184 58 1.4672121024 59 1.5540114380 60 1.5701415510 61 1.6999712164 62 1.7639262633 63 1.7688108605 64 1.7692377417 65 1.7982561663 66 1.8627793177 67 1.9001806333 68 1.9723811778 69 1.9936530547 70 2.0116954717 71 2.0257494851 72 2.0575671493 73 2.0805935170 74 2.1041280548 75 2.1122207336 76 2.1563951651 77 2.1976395255 78 2.2268707679 79 2.3026158921 80 2.3295702419 81 2.4895306472 82 2.5080504290 83 2.5099576799 84 2.6496458439 85 2.7129610635 86 2.7347292479 87 2.7569397541 88 2.8063880664 89 2.9538833605 90 2.9822361537 91 3.0012306417 92 3.0715875061 93 3.1733296028 94 3.7138508551 95 3.7934272745 ======== ================ .. >>>>> [ RES MEM : 0.183937 GB ] [ VIRT MEM : 9.218334 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.857306 s ] [ CPU TIME: 386.051103 s ] <<<<< .. * SCF energy -208.8286146931005 .. >>>>> [ RES MEM : 0.187412 GB ] [ VIRT MEM : 9.218334 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.462563 s ] [ CPU TIME: 448.450872 s ] <<<<< .. Wall time: 0:00:09