Date: 26/10/2020 21:56:03 =============== 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://172.28.1.41:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001232 s ] [ CPU TIME: 0.056014 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.020348 s ] [ CPU TIME: 0.057020 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.023114 s ] [ CPU TIME: 0.057865 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.026793 s ] [ CPU TIME: 0.058756 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.027416 s ] [ CPU TIME: 0.059198 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.148965 s ] [ CPU TIME: 1.486439 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019501 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.156462 s ] [ CPU TIME: 1.842340 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.163534 s ] [ CPU TIME: 2.226218 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.168165 s ] [ CPU TIME: 2.522617 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.173999 s ] [ CPU TIME: 2.915185 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.181869 s ] [ CPU TIME: 3.465447 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019920 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.184716 s ] [ CPU TIME: 3.664776 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.187771 s ] [ CPU TIME: 3.878472 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.190724 s ] [ CPU TIME: 4.085193 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 : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.203710 s ] [ CPU TIME: 5.017125 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.021164 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.234911 s ] [ CPU TIME: 7.248191 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.022667 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.237635 s ] [ CPU TIME: 7.442749 s ] <<<<< .. * mo_num 264 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.360549 s ] [ CPU TIME: 16.136818 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.361342 s ] [ CPU TIME: 16.192944 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.362126 s ] [ CPU TIME: 16.248123 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.378755 s ] [ CPU TIME: 17.408285 s ] <<<<< .. AO map initialized : 1019283825 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.047382 GB ] [ VIRT MEM : 5.079540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.397491 s ] [ CPU TIME: 18.716187 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.047382 GB ] [ VIRT MEM : 5.079540 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.398488 s ] [ CPU TIME: 18.785943 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 6155.62860298157 MB Number of AO integrals : 516392532 cpu time : 8753.35238400000 s wall time : 130.420612096786 s ( x 67.1163265013972 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 5.422318 GB ] [ VIRT MEM : 11.677208 GB ] <<<<< .. .. >>>>> [ WALL TIME: 132.838461 s ] [ CPU TIME: 8916.998046 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 5.428787 GB ] [ VIRT MEM : 11.695393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 132.857174 s ] [ CPU TIME: 8918.339609 s ] <<<<< .. .. >>>>> [ RES MEM : 5.428787 GB ] [ VIRT MEM : 11.695393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 132.857693 s ] [ CPU TIME: 8918.377234 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 5.435802 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.485287 s ] [ CPU TIME: 8949.740552 s ] <<<<< .. .. >>>>> [ RES MEM : 5.435802 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.485654 s ] [ CPU TIME: 8949.767654 s ] <<<<< .. * Nuclear repulsion energy 385.2770194060182 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 5.439949 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.537662 s ] [ CPU TIME: 9097.137614 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 5.440163 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.546399 s ] [ CPU TIME: 9097.764972 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.700005 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.553152 s ] [ CPU TIME: 9098.249775 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.700005 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.553957 s ] [ CPU TIME: 9098.307433 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.700005 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.554754 s ] [ CPU TIME: 9098.364000 s ] <<<<< .. .. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.720520 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.555162 s ] [ CPU TIME: 9098.393786 s ] <<<<< .. Energy of the guess = -135.486896379862 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -201.3656437466 -65.8787473667 2.0191165594 0.0000000000 1 2 -210.7735740142 -9.4079302676 2.1117475229 0.5000000000 0 3 -216.8879894253 -6.1144154111 0.3336950498 0.2500000000 1 4 -217.2344841672 -0.3464947419 0.1336559630 0.1250000000 0 5 -217.2896592658 -0.0551750986 0.0638718536 0.0625000000 1 6 -217.3006920855 -0.0110328197 0.0351021211 0.0312500000 0 7 -217.3035598382 -0.0028677528 0.0233673275 0.0156250000 1 8 -217.3045653733 -0.0010055351 0.0151925076 0.0078125000 0 9 -217.3049801578 -0.0004147845 0.0105695101 0.0039062500 1 10 -217.3051713412 -0.0001911834 0.0072567899 0.0019531250 0 11 -217.3052615703 -0.0000902290 0.0050912083 0.0009765625 1 12 -217.3053055253 -0.0000439550 0.0035533942 0.0004882812 0 13 -217.3053269403 -0.0000214150 0.0024957745 0.0002441406 1 14 -217.3053374874 -0.0000105471 0.0017499893 0.0001220703 0 15 -217.3053426698 -0.0000051825 0.0012292137 0.0000610352 1 16 -217.3053472670 -0.0000045972 0.0003657595 0.0000305176 2 17 -217.3053255834 0.0000216837 0.0027061537 0.0000610352 0 18 -217.3053368181 -0.0000112348 0.0018068826 0.0000305176 1 19 -217.3053423369 -0.0000055188 0.0012684583 0.0000152588 0 20 -217.3053450623 -0.0000027254 0.0008912527 0.0000076294 1 21 -217.3053464054 -0.0000013431 0.0006258960 0.0000038147 0 22 -217.3053470684 -0.0000006630 0.0004396385 0.0000019073 1 23 -217.3053473953 -0.0000003269 0.0003087817 0.0000009537 0 24 -217.3053475566 -0.0000001613 0.0002168830 0.0000004768 1 25 -217.3053476362 -0.0000000796 0.0001523324 0.0000002384 0 26 -217.3053476755 -0.0000000393 0.0001069949 0.0000001192 1 27 -217.3053476948 -0.0000000194 0.0000751505 0.0000000596 0 28 -217.3053477044 -0.0000000096 0.0000527840 0.0000000298 1 29 -217.3053477091 -0.0000000047 0.0000370742 0.0000000149 0 30 -217.3053477114 -0.0000000023 0.0000260401 0.0000000075 1 31 -217.3053477135 -0.0000000021 0.0000077503 0.0000000037 2 32 -217.3053477136 -0.0000000001 0.0000054436 0.0000000019 0 33 -217.3053477136 -0.0000000001 0.0000038235 0.0000000009 1 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 5.451611 GB ] [ VIRT MEM : 11.722370 GB ] <<<<< .. .. >>>>> [ WALL TIME: 247.601925 s ] [ CPU TIME: 16705.851679 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.3053198787 2 -11.2339149902 3 -11.2339149836 4 -11.0907136544 5 -11.0907136523 6 -11.0187112723 7 -1.8180758615 8 -1.2586120632 9 -1.1833552884 10 -1.1833552876 11 -1.1489364865 12 -0.9876494664 13 -0.9876494626 14 -0.9065905699 15 -0.5647909124 16 -0.5647909072 17 -0.5638476740 18 -0.5638476661 19 -0.4963339905 20 -0.2972903656 21 -0.2972903546 22 0.1331956910 23 0.1485391023 24 0.1485391025 25 0.2037722460 26 0.2037722463 27 0.2481380928 28 0.2775924992 29 0.2997177977 30 0.3592156870 31 0.3592156870 32 0.3610618736 33 0.3610618746 34 0.4182240674 35 0.4707871592 36 0.4707871611 37 0.5003527059 38 0.5003527100 39 0.5331316803 40 0.5389754161 41 0.5389754163 42 0.5925344431 43 0.6108495545 44 0.6262593959 45 0.6262593965 46 0.6475109663 47 0.6475109697 48 0.7080618479 49 0.7080618517 50 0.7430661810 51 0.7430661937 52 0.7894614141 53 0.8065782111 54 0.8540228235 55 0.9719066095 56 1.0694812295 57 1.0971492449 58 1.0971492456 59 1.1093996732 60 1.1764253269 61 1.1764253318 62 1.1966883823 63 1.1966883841 64 1.2165565288 65 1.2452761092 66 1.2542690550 67 1.3645513191 68 1.3645513196 69 1.3851496835 70 1.3851496886 71 1.4108681007 72 1.4108681030 73 1.4267346586 74 1.4267346608 75 1.4296834898 76 1.4296834919 77 1.5206803475 78 1.5206803483 79 1.5630218978 80 1.5676256027 81 1.5676256090 82 1.5940350878 83 1.5940350891 84 1.6648783935 85 1.7029434314 86 1.8191190256 87 1.8191190330 88 1.8371286130 89 1.8457833415 90 1.8977446759 91 1.8977446775 92 1.9301777892 93 1.9797069326 94 1.9810126034 95 2.1285209108 96 2.1285209118 97 2.1397862543 98 2.1640109814 99 2.1640109833 100 2.1782768330 101 2.1782768362 102 2.2595718208 103 2.2778259151 104 2.3303496294 105 2.3303496328 106 2.3340559938 107 2.3867230739 108 2.4343719967 109 2.4343720071 110 2.4851882059 111 2.5030853689 112 2.5030853726 113 2.5393319913 114 2.6107882149 115 2.6107882156 116 2.6249760556 117 2.7066748905 118 2.7066748923 119 2.7610520954 120 2.8672902688 121 2.9162989338 122 2.9162989404 123 2.9334365463 124 2.9334365493 125 2.9870929483 126 3.0888490928 127 3.0888490930 128 3.1098817129 129 3.1098817156 130 3.1370103136 131 3.1370103140 132 3.1664827362 133 3.1664827379 134 3.2106568138 135 3.2154737788 136 3.4290405593 137 3.6491397159 138 3.6491397171 139 3.6560561270 140 3.6570744115 141 3.6600377317 142 3.6600377396 143 3.6838330790 144 3.6838330810 145 3.6863937190 146 3.6863937266 147 3.8089144618 148 3.8761701507 149 4.0495966274 150 4.0495966318 151 4.1049246696 152 4.1142437822 153 4.1142437852 154 4.1359905412 155 4.2107838331 156 4.2107838370 157 4.2340341178 158 4.3097992602 159 4.3097992635 160 4.3315467236 161 4.3315467295 162 4.6043944280 163 4.6044758558 164 4.6044758565 165 4.7295394999 166 4.7295395029 167 4.7304687290 168 4.9200494897 169 5.0037563245 170 5.0172876136 171 5.0172876274 172 5.0783275583 173 5.2942913127 174 5.2942913162 175 5.2966369038 176 5.2966369049 177 5.2990824120 178 5.2990824167 179 5.3012914715 180 5.3485710510 181 5.3751462132 182 5.3751462138 183 5.4621575119 184 5.5271781874 185 5.6281054656 186 5.6281054679 187 5.6729442894 188 5.7384297098 189 5.7394992313 190 5.7396508586 191 5.7396508640 192 5.7976355437 193 5.7976355487 194 5.9219440463 195 5.9219440613 196 5.9629219841 197 5.9629219865 198 5.9805257977 199 6.0432400266 200 6.0432400350 201 6.0783372622 202 6.2675703741 203 6.2675703764 204 6.3452628102 205 6.3452628107 206 6.3826045772 207 6.4878260781 208 6.5621024855 209 6.6766369833 210 6.6766369836 211 6.7378763455 212 6.7389831799 213 6.7389831807 214 6.8932732178 215 6.8932732628 216 7.0046331300 217 7.0874026580 218 7.0874026593 219 7.1144225908 220 7.1144226018 221 7.3365981076 222 7.3365981282 223 7.4694962441 224 7.4694962451 225 7.5318260201 226 7.5591228066 227 7.6483415991 228 7.6483416010 229 7.7435688928 230 7.8505248193 231 7.9483021089 232 7.9483021187 233 8.1418644097 234 8.4037355295 235 8.4735121088 236 8.4735121439 237 8.5001558668 238 8.5001558743 239 8.8022123767 240 9.2917033921 241 9.4178970944 242 9.6877271877 243 9.6877272185 244 10.6085861874 245 10.6493449844 246 10.6493450175 247 10.7960672553 248 10.7960672990 249 11.2498865765 250 11.5168351385 251 12.0409173372 252 12.0409173775 253 12.2813525253 254 12.2813525411 255 12.7777989582 256 13.2824316998 257 13.2824317023 258 15.9462505622 259 23.0513223976 260 27.2134501832 261 27.2134502652 262 29.9493135496 263 29.9493135994 264 32.1193355658 ======== ================ .. >>>>> [ RES MEM : 5.452217 GB ] [ VIRT MEM : 11.725304 GB ] <<<<< .. .. >>>>> [ WALL TIME: 247.630551 s ] [ CPU TIME: 16707.879425 s ] <<<<< .. * SCF energy -217.3053477136402 .. >>>>> [ RES MEM : 5.451694 GB ] [ VIRT MEM : 11.722370 GB ] <<<<< .. .. >>>>> [ WALL TIME: 248.178698 s ] [ CPU TIME: 16735.960522 s ] <<<<< .. Wall time: 0:04:11