Date: 24/10/2020 12:18:14 =============== Quantum Package =============== Git Commit: Fixed NaN bug in DIIS Git Date : Wed Sep 2 18:48:45 2020 +0200 Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 EZFIO Dir : furan Task server running : tcp://172.28.1.65:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.017376 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001231 s ] [ CPU TIME: 0.058503 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017376 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.021290 s ] [ CPU TIME: 0.059499 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.023631 s ] [ CPU TIME: 0.060312 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.026872 s ] [ CPU TIME: 0.061259 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.027521 s ] [ CPU TIME: 0.061734 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.104588 s ] [ CPU TIME: 1.503781 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019554 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.193568 s ] [ CPU TIME: 7.161161 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.200358 s ] [ CPU TIME: 7.524535 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.205360 s ] [ CPU TIME: 7.833691 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.211390 s ] [ CPU TIME: 8.225064 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.214670 s ] [ CPU TIME: 8.443851 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019909 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.217559 s ] [ CPU TIME: 8.636053 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.220746 s ] [ CPU TIME: 8.848272 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.223589 s ] [ CPU TIME: 9.037027 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.092041 -0.317778 C 6.000000 0.000000 -1.092041 -0.317778 C 6.000000 0.000000 0.716234 0.986050 C 6.000000 0.000000 -0.716234 0.986050 O 8.000000 0.000000 0.000000 -1.132150 H 1.000000 0.000000 2.044409 -0.813693 H 1.000000 0.000000 -2.044409 -0.813693 H 1.000000 0.000000 1.371462 1.837134 H 1.000000 0.000000 -1.371462 1.837134 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.231699 s ] [ CPU TIME: 9.578499 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.020657 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.248826 s ] [ CPU TIME: 10.714640 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.021656 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.250940 s ] [ CPU TIME: 10.855160 s ] <<<<< .. * mo_num 206 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.031464 GB ] [ VIRT MEM : 5.034641 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.373273 s ] [ CPU TIME: 19.021167 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.031464 GB ] [ VIRT MEM : 5.034641 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.374086 s ] [ CPU TIME: 19.076687 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.031464 GB ] [ VIRT MEM : 5.034641 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.375145 s ] [ CPU TIME: 19.148188 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.031464 GB ] [ VIRT MEM : 5.034641 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.387868 s ] [ CPU TIME: 20.010495 s ] <<<<< .. AO map initialized : 384490315 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.036495 GB ] [ VIRT MEM : 5.046253 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.397842 s ] [ CPU TIME: 20.686782 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.036495 GB ] [ VIRT MEM : 5.046253 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.398795 s ] [ CPU TIME: 20.751568 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 2246.25938415527 MB Number of AO integrals : 188930778 cpu time : 2342.20551000000 s wall time : 38.5169990062714 s ( x 60.8096573053015 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 2.066486 GB ] [ VIRT MEM : 7.625118 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.621632 s ] [ CPU TIME: 2413.553649 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 2.071499 GB ] [ VIRT MEM : 7.635906 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.646581 s ] [ CPU TIME: 2415.312230 s ] <<<<< .. .. >>>>> [ RES MEM : 2.071499 GB ] [ VIRT MEM : 7.635906 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.647540 s ] [ CPU TIME: 2415.380856 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 2.078384 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.064142 s ] [ CPU TIME: 2441.332602 s ] <<<<< .. .. >>>>> [ RES MEM : 2.078384 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.064535 s ] [ CPU TIME: 2441.361210 s ] <<<<< .. * Nuclear repulsion energy 161.1082297787890 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 2.082672 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.770888 s ] [ CPU TIME: 2492.091992 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 2.082775 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.777880 s ] [ CPU TIME: 2492.593582 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 2.082775 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.779484 s ] [ CPU TIME: 2492.708817 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 2.082775 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.780345 s ] [ CPU TIME: 2492.770340 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 2.082775 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.781197 s ] [ CPU TIME: 2492.830940 s ] <<<<< .. .. >>>>> [ RES MEM : 2.082790 GB ] [ VIRT MEM : 7.649174 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.781686 s ] [ CPU TIME: 2492.866432 s ] <<<<< .. Energy of the guess = -211.802914342866 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -227.4785069820 -15.6755926391 0.4319759888 0.0000000000 1 2 -228.3596113575 -0.8811043756 0.2974287894 0.0000000000 2 3 -228.6972124280 -0.3376010704 0.0401249394 0.0000000000 3 4 -228.7051253895 -0.0079129615 0.0209800250 0.0000000000 4 5 -228.7068207125 -0.0016953230 0.0053407381 0.0000000000 5 6 -228.7070201025 -0.0001993900 0.0016582320 0.0000000000 6 7 -228.7070320301 -0.0000119276 0.0006917401 0.0000000000 7 8 -228.7070353195 -0.0000032894 0.0003429889 0.0000000000 8 9 -228.7070360747 -0.0000007552 0.0002426732 0.0000000000 9 10 -228.7070360897 -0.0000000150 0.0002390671 0.0000000000 10 11 -228.7070364242 -0.0000003345 0.0002361863 0.5000000000 0 12 -228.7070364548 -0.0000000306 0.0000775863 0.2500000000 1 13 -228.7070364704 -0.0000000156 0.0000575970 0.1250000000 0 14 -228.7070364780 -0.0000000076 0.0000355883 0.0625000000 1 15 -228.7070364811 -0.0000000031 0.0000203696 0.0312500000 0 16 -228.7070364821 -0.0000000010 0.0000107470 0.0156250000 1 17 -228.7070364826 -0.0000000004 0.0000015554 0.0078125000 2 18 -228.7070364826 -0.0000000000 0.0000005166 0.0039062500 3 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 2.095345 GB ] [ VIRT MEM : 7.652107 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.947327 s ] [ CPU TIME: 3944.565725 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -20.6211266203 2 -11.2853947179 3 -11.2853466843 4 -11.2287507385 5 -11.2277722819 6 -1.4554933970 7 -1.0829976360 8 -1.0026855518 9 -0.8055698433 10 -0.7803575938 11 -0.7386137554 12 -0.6312744661 13 -0.6078839486 14 -0.5758829030 15 -0.5642298787 16 -0.5389501088 17 -0.3970364442 18 -0.3189899293 19 0.1497971323 20 0.1585430327 21 0.1737570316 22 0.1834331754 23 0.1930833603 24 0.2187611475 25 0.2791605103 26 0.3112953909 27 0.3434728365 28 0.3878772658 29 0.3983602283 30 0.4225524155 31 0.4747070639 32 0.4754983105 33 0.5145504217 34 0.5176493333 35 0.5346045020 36 0.5428559789 37 0.5791968796 38 0.5848157643 39 0.5997139850 40 0.6141733199 41 0.6160016090 42 0.6492037922 43 0.6531263883 44 0.6949336494 45 0.7476364458 46 0.7598356585 47 0.8341585916 48 0.8557027811 49 0.8646165607 50 0.8839221429 51 0.8905422931 52 0.8999780734 53 0.9045046648 54 0.9482127386 55 0.9905902732 56 1.0251411877 57 1.1174403104 58 1.1371138857 59 1.1736490274 60 1.1761342862 61 1.1874574809 62 1.1885953770 63 1.1994449885 64 1.2663935564 65 1.2967138877 66 1.3540681800 67 1.3805694403 68 1.3952360475 69 1.4112787789 70 1.4300934870 71 1.4433857077 72 1.4735242077 73 1.5047852506 74 1.5057684540 75 1.5474504036 76 1.5735141787 77 1.5973818317 78 1.6888805205 79 1.6956452195 80 1.7603747010 81 1.7992782036 82 1.8514841273 83 1.9985559031 84 2.0992984100 85 2.1023672017 86 2.1343737506 87 2.1537025431 88 2.1595115927 89 2.3704922509 90 2.4113161183 91 2.4308949718 92 2.4945140707 93 2.5271068501 94 2.5278843098 95 2.5646048836 96 2.6867400015 97 2.7011702663 98 2.7163151180 99 2.7615410046 100 2.7648941869 101 2.8274156707 102 2.8535110753 103 2.9233986618 104 2.9241439241 105 2.9242163694 106 2.9635367283 107 3.0529624585 108 3.0759799053 109 3.0961524529 110 3.1486459324 111 3.1561588737 112 3.2196431870 113 3.2219995636 114 3.2472435420 115 3.2493485523 116 3.2695324145 117 3.2826684971 118 3.2935811052 119 3.2940216017 120 3.3290372898 121 3.3969921020 122 3.4131868807 123 3.4231513016 124 3.4419397002 125 3.4480365388 126 3.4756051201 127 3.4824015186 128 3.5020936364 129 3.5263805060 130 3.5333574653 131 3.5776150820 132 3.6455752986 133 3.6722661142 134 3.6730047100 135 3.7217190625 136 3.7241658011 137 3.8232819880 138 3.8246328591 139 3.8756510498 140 3.8801379638 141 3.9263358381 142 3.9523244783 143 3.9551074034 144 3.9920981894 145 4.0422175864 146 4.0710046330 147 4.0994322456 148 4.1295765673 149 4.1354962459 150 4.1533598972 151 4.2042224600 152 4.2501822372 153 4.2562547121 154 4.2686256603 155 4.3721202016 156 4.4192654435 157 4.4998339844 158 4.5031666102 159 4.5189033756 160 4.5425117247 161 4.6388069153 162 4.6712508932 163 4.6917433416 164 4.7218994871 165 4.7635051930 166 4.7791794722 167 4.8293762111 168 4.8804405732 169 4.9926740458 170 5.0022638042 171 5.0535658214 172 5.0620476471 173 5.1999273178 174 5.2134368850 175 5.2247027032 176 5.2533524958 177 5.3604755919 178 5.3605567943 179 5.4193003308 180 5.5357660505 181 5.5526820620 182 5.8247755308 183 5.8348912533 184 5.9667573082 185 5.9912649874 186 6.0138571963 187 6.0787538853 188 6.2463807239 189 6.2479855267 190 6.3128354282 191 6.4030328047 192 6.4490838807 193 6.8507518680 194 6.8525801952 195 7.0041945174 196 7.2070316945 197 7.3179294829 198 7.3255217222 199 7.4118300467 200 7.7909481494 201 7.8633208173 202 10.0452456264 203 11.9847907897 204 12.2216065988 205 13.7650481502 206 14.9128718045 ======== ================ .. >>>>> [ RES MEM : 2.095821 GB ] [ VIRT MEM : 7.652107 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.964475 s ] [ CPU TIME: 3945.794145 s ] <<<<< .. * SCF energy -228.7070364825903 .. >>>>> [ RES MEM : 2.095844 GB ] [ VIRT MEM : 7.652107 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62.314325 s ] [ CPU TIME: 3967.551333 s ] <<<<< .. Wall time: 0:01:04