Date: 07/03/2021 09:11:50 =============== 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 : CBD_D4h Task server running : tcp://172.28.0.226:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001138 s ] [ CPU TIME: 0.059166 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.007449 s ] [ CPU TIME: 0.060093 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.009627 s ] [ CPU TIME: 0.060857 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.012776 s ] [ CPU TIME: 0.061858 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.017601 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.013241 s ] [ CPU TIME: 0.062186 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019230 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.033846 s ] [ CPU TIME: 0.148861 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.040668 s ] [ CPU TIME: 0.444998 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019619 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.046601 s ] [ CPU TIME: 0.715612 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.050079 s ] [ CPU TIME: 0.916090 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019924 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.054417 s ] [ CPU TIME: 1.190992 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019924 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056965 s ] [ CPU TIME: 1.360562 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019962 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.058977 s ] [ CPU TIME: 1.493512 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019966 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.061488 s ] [ CPU TIME: 1.658676 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019966 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.063764 s ] [ CPU TIME: 1.808338 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.017702 0.000000 C 6.000000 1.017702 0.000000 0.000000 C 6.000000 -1.017702 0.000000 0.000000 C 6.000000 0.000000 -1.017702 0.000000 H 1.000000 0.000000 2.092429 0.000000 H 1.000000 2.092429 0.000000 0.000000 H 1.000000 0.000000 -2.092429 0.000000 H 1.000000 -2.092429 0.000000 0.000000 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.019966 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.075765 s ] [ CPU TIME: 2.609610 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.021446 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.098768 s ] [ CPU TIME: 4.160483 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.023201 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.101213 s ] [ CPU TIME: 4.325728 s ] <<<<< .. * mo_num 276 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.038189 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.209482 s ] [ CPU TIME: 11.668229 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.038189 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.210097 s ] [ CPU TIME: 11.711900 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.038189 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.210691 s ] [ CPU TIME: 11.752784 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.038189 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.224440 s ] [ CPU TIME: 12.698566 s ] <<<<< .. AO map initialized : 1318950480 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.052540 GB ] [ VIRT MEM : 5.107723 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.247407 s ] [ CPU TIME: 14.299584 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.052540 GB ] [ VIRT MEM : 5.107723 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.248110 s ] [ CPU TIME: 14.349634 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 7401.05234909058 MB Number of AO integrals : 625474990 cpu time : 7859.80312100000 s wall time : 125.165923833847 s ( x 62.7950713760846 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 6.517517 GB ] [ VIRT MEM : 12.965652 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.148962 s ] [ CPU TIME: 8059.126696 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 6.523655 GB ] [ VIRT MEM : 12.986553 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.166714 s ] [ CPU TIME: 8059.921710 s ] <<<<< .. .. >>>>> [ RES MEM : 6.523655 GB ] [ VIRT MEM : 12.986553 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.167033 s ] [ CPU TIME: 8059.936445 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 6.530899 GB ] [ VIRT MEM : 12.988445 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.857158 s ] [ CPU TIME: 8090.782562 s ] <<<<< .. .. >>>>> [ RES MEM : 6.530899 GB ] [ VIRT MEM : 12.988445 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.857471 s ] [ CPU TIME: 8090.805750 s ] <<<<< .. * Nuclear repulsion energy 99.44981960704467 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 6.534271 GB ] [ VIRT MEM : 12.988445 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.377936 s ] [ CPU TIME: 8271.824471 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 6.534531 GB ] [ VIRT MEM : 12.988445 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.387464 s ] [ CPU TIME: 8272.508892 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 6.534946 GB ] [ VIRT MEM : 12.992355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.391504 s ] [ CPU TIME: 8272.798957 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 6.534946 GB ] [ VIRT MEM : 12.992355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.392136 s ] [ CPU TIME: 8272.844739 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 6.534946 GB ] [ VIRT MEM : 12.992355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.392806 s ] [ CPU TIME: 8272.892324 s ] <<<<< .. .. >>>>> [ RES MEM : 6.534946 GB ] [ VIRT MEM : 13.015800 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.393137 s ] [ CPU TIME: 8272.916505 s ] <<<<< .. Energy of the guess = -139.766107882914 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -152.8653405797 -13.0992326968 0.4527351376 0.0000000000 1 2 -153.4614134078 -0.5960728281 0.1555545894 0.0000000000 2 3 -153.6354861840 -0.1740727761 0.0190332366 0.0000000000 3 4 -153.6392892690 -0.0038030850 0.0050817128 0.0000000000 4 5 -153.6394456988 -0.0001564298 0.0014211191 0.0000000000 5 6 -153.6394572401 -0.0000115413 0.0005707722 0.0000000000 6 7 -153.6394585737 -0.0000013336 0.0001792229 0.0000000000 7 8 -153.6394589246 -0.0000003509 0.0001170654 0.0000000000 8 9 -153.6394590209 -0.0000000963 0.0001176525 0.5000000000 0 10 -153.6394590338 -0.0000000129 0.0000366950 0.2500000000 1 11 -153.6394590400 -0.0000000062 0.0000279041 0.1250000000 0 12 -153.6394590430 -0.0000000030 0.0000184419 0.0625000000 1 13 -153.6394590442 -0.0000000012 0.0000105880 0.0312500000 0 14 -153.6394590446 -0.0000000004 0.0000054339 0.0156250000 1 15 -153.6394590448 -0.0000000001 0.0000026232 0.0078125000 0 16 -153.6394590448 -0.0000000000 0.0000012317 0.0039062500 1 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 6.555450 GB ] [ VIRT MEM : 13.017864 GB ] <<<<< .. .. >>>>> [ WALL TIME: 189.049928 s ] [ CPU TIME: 12003.227958 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.3212793141 2 -11.3212343608 3 -11.1916549700 4 -11.1916174746 5 -1.1793097720 6 -0.9036462893 7 -0.8572581541 8 -0.7526224559 9 -0.6662976282 10 -0.5567721432 11 -0.5424561376 12 -0.4993529267 13 -0.4805345097 14 -0.2236066823 15 0.0210281574 16 0.0297192556 17 0.0325697868 18 0.0391261849 19 0.0487504714 20 0.0963132567 21 0.1004598800 22 0.1095747811 23 0.1100499698 24 0.1156468766 25 0.1217935418 26 0.1226041096 27 0.1294825448 28 0.1296915228 29 0.1345349989 30 0.1434479129 31 0.1460142936 32 0.1643833802 33 0.2105551327 34 0.2188577697 35 0.2393590223 36 0.2575499784 37 0.2649830526 38 0.2750037537 39 0.2772769500 40 0.2810037305 41 0.2976748692 42 0.3108552614 43 0.3223192010 44 0.3244912804 45 0.3398185337 46 0.3458298365 47 0.3489606036 48 0.3541990076 49 0.3734433086 50 0.3928627230 51 0.3968538179 52 0.4014178599 53 0.4170019296 54 0.4205700706 55 0.4221160173 56 0.4501243362 57 0.4741677777 58 0.4759292519 59 0.4788256391 60 0.4818502439 61 0.4846663819 62 0.4973087285 63 0.5034169126 64 0.5144403426 65 0.5144683362 66 0.5243091333 67 0.5449524107 68 0.5519577511 69 0.5642294324 70 0.5725021083 71 0.5836365687 72 0.5999614353 73 0.6031655646 74 0.6559011383 75 0.6828901017 76 0.6919097888 77 0.6978484262 78 0.7213366069 79 0.7264847919 80 0.7306037805 81 0.7616940318 82 0.7646435858 83 0.7772410699 84 0.8079089076 85 0.8630447053 86 0.8726427773 87 0.8893603300 88 0.8987811536 89 0.9121200615 90 0.9164391934 91 0.9382169137 92 0.9417588664 93 0.9499919856 94 0.9537891516 95 0.9560596673 96 0.9636097649 97 0.9988842971 98 1.0117666328 99 1.0238414331 100 1.0386039253 101 1.0389364411 102 1.0472251550 103 1.0585387440 104 1.0740592996 105 1.1121276396 106 1.1123446000 107 1.1160357004 108 1.1205349195 109 1.1354790116 110 1.1474496692 111 1.1675163796 112 1.1876101006 113 1.1966672668 114 1.1984777948 115 1.2160020312 116 1.2586832351 117 1.2588992445 118 1.2604785587 119 1.2619265143 120 1.2826283434 121 1.3055054513 122 1.3201963210 123 1.3527753828 124 1.3831156948 125 1.4150086066 126 1.4306214975 127 1.4410974117 128 1.4489186090 129 1.4630822144 130 1.5151918498 131 1.5249220642 132 1.5279255618 133 1.5377884579 134 1.5939617326 135 1.6172499527 136 1.6449771569 137 1.6696055390 138 1.7070282168 139 1.7165303813 140 1.7262281613 141 1.7328404902 142 1.7906123350 143 1.8046951609 144 1.8213626580 145 1.8389345171 146 1.8476399257 147 1.8528530765 148 1.8585963035 149 1.9030185092 150 1.9483352106 151 1.9553222213 152 1.9593316019 153 1.9860654342 154 2.0027437226 155 2.0051389903 156 2.0390766870 157 2.0751368209 158 2.0821264315 159 2.0886079833 160 2.1084372832 161 2.1882883662 162 2.2121773131 163 2.2151573988 164 2.2693605838 165 2.2705214686 166 2.3536275460 167 2.3768986886 168 2.3982692024 169 2.4075367635 170 2.4175494720 171 2.6006607674 172 2.6157384046 173 2.6281046967 174 2.7693634098 175 2.8665049327 176 2.8723866946 177 2.8961208142 178 2.9680417073 179 3.1056970479 180 3.1307757096 181 3.1309000793 182 3.1873391118 183 3.2001972827 184 3.2144029535 185 3.2439868920 186 3.2518907408 187 3.2519906520 188 3.3053938606 189 3.3769526911 190 3.3931412088 191 3.3985226419 192 3.4548686196 193 3.4901404147 194 3.5178184001 195 3.5392053247 196 3.5587409331 197 3.5692858143 198 3.5742662946 199 3.5951945890 200 3.5990554725 201 3.6297288490 202 3.6447987761 203 3.7196466380 204 3.7323200785 205 3.7680746831 206 3.8042409509 207 3.8189239905 208 3.8311458309 209 3.8585962405 210 3.9201166752 211 3.9241528590 212 3.9318824594 213 3.9354513992 214 3.9556187711 215 3.9571932392 216 3.9612472037 217 4.0000831435 218 4.0492804783 219 4.0522464954 220 4.1124078225 221 4.1356889696 222 4.1709839308 223 4.1945507237 224 4.2162491058 225 4.2432360464 226 4.2504942985 227 4.2654339777 228 4.2986049574 229 4.3151094097 230 4.3762962473 231 4.3812327012 232 4.4713993850 233 4.5444020395 234 4.5673784732 235 4.5749518754 236 4.6092507228 237 4.6203327465 238 4.6756048333 239 4.6791869123 240 4.7518656754 241 4.7760150815 242 4.8109153133 243 4.8337846622 244 4.9295341331 245 4.9754335098 246 5.0023038765 247 5.0435978414 248 5.0648451441 249 5.0825705764 250 5.0979450915 251 5.1389569213 252 5.1497393434 253 5.3843253896 254 5.3930884117 255 5.4549292777 256 5.4782570641 257 5.5665671259 258 5.6682804196 259 5.6937245245 260 5.7908184636 261 5.9139056341 262 5.9173020880 263 5.9179367255 264 6.0087579042 265 6.2209766469 266 6.2835262552 267 6.2944640344 268 6.4411451112 269 6.8867722685 270 6.9427176278 271 7.1499239994 272 7.7113587532 273 14.9054763457 274 15.7696804012 275 17.1463819072 276 17.2406096891 ======== ================ .. >>>>> [ RES MEM : 6.556694 GB ] [ VIRT MEM : 13.021774 GB ] <<<<< .. .. >>>>> [ WALL TIME: 189.068770 s ] [ CPU TIME: 12004.562939 s ] <<<<< .. * SCF energy -153.6394590447869 .. >>>>> [ RES MEM : 6.556705 GB ] [ VIRT MEM : 13.021774 GB ] <<<<< .. .. >>>>> [ WALL TIME: 189.701866 s ] [ CPU TIME: 12032.441751 s ] <<<<< .. Wall time: 0:03:12