Date: 05/11/2020 08:41:04 =============== 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 : pyridazine Task server running : tcp://172.28.1.76:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.054941 s ] [ CPU TIME: 0.039662 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.102661 s ] [ CPU TIME: 0.041065 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.110446 s ] [ CPU TIME: 0.041919 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.118099 s ] [ CPU TIME: 0.042894 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.118684 s ] [ CPU TIME: 0.043316 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.010792 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.178319 s ] [ CPU TIME: 0.898682 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011066 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.183843 s ] [ CPU TIME: 1.186213 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.187742 s ] [ CPU TIME: 1.416263 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011116 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.191084 s ] [ CPU TIME: 1.627915 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.011276 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.195604 s ] [ CPU TIME: 1.925340 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011276 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.203084 s ] [ CPU TIME: 2.433713 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.011299 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.206074 s ] [ CPU TIME: 2.636867 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.011314 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.208716 s ] [ CPU TIME: 2.819822 s ] <<<<< .. .. >>>>> [ RES MEM : 0.011314 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.211155 s ] [ CPU TIME: 2.988050 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.688729 -1.225325 C 6.000000 0.000000 -0.688729 -1.225325 C 6.000000 0.000000 1.319090 0.018592 C 6.000000 0.000000 -1.319090 0.018592 N 7.000000 0.000000 0.667971 1.180619 N 7.000000 0.000000 -0.667971 1.180619 H 1.000000 0.000000 2.396137 0.102130 H 1.000000 0.000000 -2.396137 0.102130 H 1.000000 0.000000 1.264794 -2.137705 H 1.000000 0.000000 -1.264794 -2.137705 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.011314 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.215593 s ] [ CPU TIME: 3.296475 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.011517 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.225812 s ] [ CPU TIME: 4.001907 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.011761 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.227316 s ] [ CPU TIME: 4.107876 s ] <<<<< .. * mo_num 104 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016098 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.314870 s ] [ CPU TIME: 10.201382 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.016338 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.315582 s ] [ CPU TIME: 10.251801 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016338 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.316348 s ] [ CPU TIME: 10.305439 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016338 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.350838 s ] [ CPU TIME: 12.713818 s ] <<<<< .. AO map initialized : 18638565 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016796 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.366924 s ] [ CPU TIME: 13.836951 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.017036 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.368278 s ] [ CPU TIME: 13.931428 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 113.518476486206 MB Number of AO integrals : 9772013 cpu time : 345.018941000000 s wall time : 5.55936384201050 s ( x 62.0608671792251 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.164474 GB ] [ VIRT MEM : 5.304680 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.997616 s ] [ CPU TIME: 363.864939 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 5.439178 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.004669 s ] [ CPU TIME: 364.352244 s ] <<<<< .. .. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 5.439178 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.005141 s ] [ CPU TIME: 364.385933 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.171047 GB ] [ VIRT MEM : 5.439362 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.233697 s ] [ CPU TIME: 379.842012 s ] <<<<< .. .. >>>>> [ RES MEM : 0.171047 GB ] [ VIRT MEM : 5.439362 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.234043 s ] [ CPU TIME: 379.866933 s ] <<<<< .. * Nuclear repulsion energy 208.2702930850542 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.175102 GB ] [ VIRT MEM : 5.439362 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.297933 s ] [ CPU TIME: 384.390909 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.175117 GB ] [ VIRT MEM : 5.439362 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.301768 s ] [ CPU TIME: 384.662645 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.175129 GB ] [ VIRT MEM : 5.439362 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.303300 s ] [ CPU TIME: 384.770982 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.175129 GB ] [ VIRT MEM : 5.439362 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.304029 s ] [ CPU TIME: 384.822438 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.175129 GB ] [ VIRT MEM : 5.439362 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.304764 s ] [ CPU TIME: 384.874218 s ] <<<<< .. .. >>>>> [ RES MEM : 0.175129 GB ] [ VIRT MEM : 5.442085 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.305206 s ] [ CPU TIME: 384.905688 s ] <<<<< .. Energy of the guess = -247.774217997021 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -261.5214979449 -13.7472799479 0.3122529526 0.0000000000 1 2 -262.0663547206 -0.5448567757 0.4562238676 0.0000000000 2 3 -262.6287079226 -0.5623532021 0.0658598263 0.0000000000 3 4 -262.6587924216 -0.0300844989 0.0666448496 0.0000000000 4 5 -262.6687935815 -0.0100011600 0.0148998829 0.0000000000 5 6 -262.6696862261 -0.0008926446 0.0041016628 0.0000000000 6 7 -262.6698233014 -0.0001370753 0.0021508661 0.0000000000 7 8 -262.6698638932 -0.0000405919 0.0016963381 0.0000000000 8 9 -262.6698708727 -0.0000069794 0.0009753089 0.0000000000 9 10 -262.6698710505 -0.0000001778 0.0010236629 0.0000000000 10 11 -262.6698710613 -0.0000000108 0.0010773454 0.0000000000 11 12 -262.6698712763 -0.0000002149 0.0009230982 0.0000000000 12 13 -262.6698728466 -0.0000015703 0.0009175183 0.5000000000 0 14 -262.6698731083 -0.0000002617 0.0002684518 0.2500000000 1 15 -262.6698732861 -0.0000001779 0.0001739564 0.1250000000 0 16 -262.6698733818 -0.0000000956 0.0001081329 0.0625000000 1 17 -262.6698734395 -0.0000000577 0.0000568714 0.0312500000 2 18 -262.6698734446 -0.0000000051 0.0000156026 0.0156250000 3 19 -262.6698734459 -0.0000000013 0.0000081889 0.0078125000 4 20 -262.6698734462 -0.0000000003 0.0000029644 0.0039062500 5 21 -262.6698734462 -0.0000000000 0.0000008506 0.0019531250 6 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.177990 GB ] [ VIRT MEM : 5.442085 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.898777 s ] [ CPU TIME: 624.115248 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -15.6110134543 2 -15.6102201369 3 -11.2869420532 4 -11.2869168597 5 -11.2750635223 6 -11.2737713568 7 -1.3448932160 8 -1.1161952118 9 -1.1139908253 10 -0.9015292641 11 -0.8864630658 12 -0.7298064504 13 -0.6968474825 14 -0.6660338845 15 -0.6002276386 16 -0.5873658514 17 -0.5743639246 18 -0.4763651394 19 -0.4027578577 20 -0.4024084517 21 -0.3824362440 22 0.0908187576 23 0.1172206902 24 0.1750536479 25 0.2081456089 26 0.2340031753 27 0.2456082162 28 0.3268044593 29 0.3740798483 30 0.3969899566 31 0.4422809411 32 0.4695853054 33 0.5920028405 34 0.6083700003 35 0.6321183818 36 0.6554429617 37 0.6766996643 38 0.7074215761 39 0.7155888558 40 0.7156631667 41 0.7476658666 42 0.7587878851 43 0.8103481791 44 0.8266338970 45 0.8477390800 46 0.9163858649 47 0.9292433248 48 0.9551185985 49 0.9646047872 50 1.0273218150 51 1.0357961232 52 1.0783147596 53 1.0874287830 54 1.1110477646 55 1.1737927015 56 1.1768980172 57 1.2056965545 58 1.2128048698 59 1.2457375805 60 1.2779171691 61 1.2846710075 62 1.3471457129 63 1.4078847707 64 1.4247100401 65 1.4922334135 66 1.5549725306 67 1.6504999341 68 1.7001801367 69 1.7316475273 70 1.7356846912 71 1.8224742880 72 1.8382618239 73 1.8532319135 74 1.8782913789 75 1.9119935933 76 1.9179230867 77 1.9402142000 78 1.9782863883 79 1.9783048971 80 2.0382287672 81 2.1227022549 82 2.1668997432 83 2.1745061193 84 2.1866647428 85 2.2031335387 86 2.2626442164 87 2.3173360428 88 2.3597133465 89 2.3864992601 90 2.4470882829 91 2.6569818067 92 2.6959386576 93 2.7010328718 94 2.7082410987 95 2.7794805005 96 2.7945946515 97 2.9455347670 98 3.0032028269 99 3.0083827691 100 3.0305933188 101 3.2051188937 102 3.3110016686 103 3.4593234912 104 3.9122970241 ======== ================ .. >>>>> [ RES MEM : 0.178143 GB ] [ VIRT MEM : 5.580807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.905594 s ] [ CPU TIME: 624.599749 s ] <<<<< .. * SCF energy -262.6698734462187 .. >>>>> [ RES MEM : 0.178249 GB ] [ VIRT MEM : 5.580807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.149170 s ] [ CPU TIME: 640.493889 s ] <<<<< .. Wall time: 0:00:15