Date: 05/03/2021 10:33:28 =============== 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_CASPT2 Task server running : tcp://172.28.1.62:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001440 s ] [ CPU TIME: 0.060610 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.018953 s ] [ CPU TIME: 0.061553 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.033674 s ] [ CPU TIME: 0.062338 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.051289 s ] [ CPU TIME: 0.063231 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.205311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.051781 s ] [ CPU TIME: 0.063574 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.065375 s ] [ CPU TIME: 0.135583 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019512 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.072763 s ] [ CPU TIME: 0.459541 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.080626 s ] [ CPU TIME: 0.833016 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019630 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.084586 s ] [ CPU TIME: 1.044534 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.089065 s ] [ CPU TIME: 1.319142 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.103376 s ] [ CPU TIME: 2.233740 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.106270 s ] [ CPU TIME: 2.419260 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.108994 s ] [ CPU TIME: 2.593534 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.111285 s ] [ CPU TIME: 2.739852 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 1.024832 0.000000 0.000000 C 6.000000 0.000000 -1.024832 0.000000 C 6.000000 -1.024832 0.000000 0.000000 C 6.000000 0.000000 1.024832 0.000000 H 1.000000 2.100528 0.000000 0.000000 H 1.000000 0.000000 -2.100528 0.000000 H 1.000000 -2.100528 0.000000 0.000000 H 1.000000 0.000000 2.100528 0.000000 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.123744 s ] [ CPU TIME: 3.568181 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.021435 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.145786 s ] [ CPU TIME: 5.034849 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.023190 GB ] [ VIRT MEM : 4.936623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.148059 s ] [ CPU TIME: 5.186023 s ] <<<<< .. * mo_num 276 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.037857 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.289729 s ] [ CPU TIME: 14.614464 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.037857 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.290347 s ] [ CPU TIME: 14.656438 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.037857 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.290935 s ] [ CPU TIME: 14.696015 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.038101 GB ] [ VIRT MEM : 5.050632 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.302394 s ] [ CPU TIME: 15.462180 s ] <<<<< .. AO map initialized : 1318950480 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.052010 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.327140 s ] [ CPU TIME: 17.140076 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.052010 GB ] [ VIRT MEM : 5.072563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.327911 s ] [ CPU TIME: 17.192517 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 7398.28274536133 MB Number of AO integrals : 625408134 cpu time : 7806.56806600000 s wall time : 124.795583963394 s ( x 62.5548422313555 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 6.521214 GB ] [ VIRT MEM : 12.965698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.586170 s ] [ CPU TIME: 8000.251960 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 6.527443 GB ] [ VIRT MEM : 12.982689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.602042 s ] [ CPU TIME: 8001.389936 s ] <<<<< .. .. >>>>> [ RES MEM : 6.527443 GB ] [ VIRT MEM : 12.982689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.602418 s ] [ CPU TIME: 8001.417771 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 6.533405 GB ] [ VIRT MEM : 12.984592 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.263620 s ] [ CPU TIME: 8033.130443 s ] <<<<< .. .. >>>>> [ RES MEM : 6.533405 GB ] [ VIRT MEM : 12.984592 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.263914 s ] [ CPU TIME: 8033.151882 s ] <<<<< .. * Nuclear repulsion energy 98.86834616073720 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 6.537544 GB ] [ VIRT MEM : 12.988503 GB ] <<<<< .. .. >>>>> [ WALL TIME: 130.831375 s ] [ CPU TIME: 8217.213865 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 6.538815 GB ] [ VIRT MEM : 12.988503 GB ] <<<<< .. .. >>>>> [ WALL TIME: 130.841068 s ] [ CPU TIME: 8217.877648 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 6.540047 GB ] [ VIRT MEM : 12.988503 GB ] <<<<< .. .. >>>>> [ WALL TIME: 130.848302 s ] [ CPU TIME: 8218.353803 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 6.540047 GB ] [ VIRT MEM : 12.988503 GB ] <<<<< .. .. >>>>> [ WALL TIME: 130.848851 s ] [ CPU TIME: 8218.390482 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 6.540047 GB ] [ VIRT MEM : 12.988503 GB ] <<<<< .. .. >>>>> [ WALL TIME: 130.849378 s ] [ CPU TIME: 8218.425677 s ] <<<<< .. .. >>>>> [ RES MEM : 6.540092 GB ] [ VIRT MEM : 13.011948 GB ] <<<<< .. .. >>>>> [ WALL TIME: 130.849668 s ] [ CPU TIME: 8218.444900 s ] <<<<< .. Energy of the guess = -139.942130211684 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -152.8901135691 -12.9479833574 0.4420340024 0.0000000000 1 2 -153.4682315599 -0.5781179909 0.1513879961 0.0000000000 2 3 -153.6343431771 -0.1661116172 0.0185555700 0.0000000000 3 4 -153.6380340141 -0.0036908370 0.0052864126 0.0000000000 4 5 -153.6381903017 -0.0001562876 0.0014930237 0.0000000000 5 6 -153.6382021764 -0.0000118746 0.0006019729 0.0000000000 6 7 -153.6382035635 -0.0000013871 0.0001803845 0.0000000000 7 8 -153.6382039235 -0.0000003600 0.0001181391 0.0000000000 8 9 -153.6382040223 -0.0000000988 0.0001183672 0.5000000000 0 10 -153.6382040351 -0.0000000128 0.0000370198 0.2500000000 1 11 -153.6382040411 -0.0000000060 0.0000255621 0.1250000000 0 12 -153.6382040439 -0.0000000028 0.0000168811 0.0625000000 1 13 -153.6382040450 -0.0000000011 0.0000096911 0.0312500000 0 14 -153.6382040454 -0.0000000004 0.0000049769 0.0156250000 1 15 -153.6382040455 -0.0000000001 0.0000024074 0.0078125000 0 16 -153.6382040455 -0.0000000000 0.0000011337 0.0039062500 1 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 6.559586 GB ] [ VIRT MEM : 13.015858 GB ] <<<<< .. .. >>>>> [ WALL TIME: 188.338247 s ] [ CPU TIME: 11953.657037 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.3237813785 2 -11.3237398695 3 -11.1946375977 4 -11.1945996127 5 -1.1721176220 6 -0.9025918214 7 -0.8554041091 8 -0.7523228359 9 -0.6661971123 10 -0.5530362000 11 -0.5419491053 12 -0.4991774110 13 -0.4764149613 14 -0.2238037466 15 0.0203130030 16 0.0297007652 17 0.0325449638 18 0.0391369525 19 0.0487019955 20 0.0966753676 21 0.1005210111 22 0.1094957457 23 0.1099038618 24 0.1158445118 25 0.1218674852 26 0.1227963971 27 0.1293870819 28 0.1294707285 29 0.1344968421 30 0.1434096976 31 0.1460575083 32 0.1642171423 33 0.2100605747 34 0.2183756403 35 0.2366666823 36 0.2574152307 37 0.2638068872 38 0.2740992375 39 0.2770555660 40 0.2810440020 41 0.2980124770 42 0.3100770151 43 0.3220343795 44 0.3240688631 45 0.3399393162 46 0.3455315015 47 0.3487627747 48 0.3538062388 49 0.3719445919 50 0.3928398901 51 0.3969605899 52 0.4017021059 53 0.4156095021 54 0.4191616670 55 0.4211051780 56 0.4494229740 57 0.4730562230 58 0.4732638957 59 0.4772187448 60 0.4821118098 61 0.4842959151 62 0.4964737384 63 0.5015486910 64 0.5123432338 65 0.5143185365 66 0.5233340369 67 0.5413233320 68 0.5515720741 69 0.5655374278 70 0.5727455805 71 0.5835589866 72 0.5975896046 73 0.6034028458 74 0.6543176454 75 0.6826009953 76 0.6913327715 77 0.6973603813 78 0.7214266127 79 0.7259909025 80 0.7309089764 81 0.7623239628 82 0.7627124477 83 0.7753859392 84 0.8092243377 85 0.8619195274 86 0.8695966188 87 0.8862565253 88 0.8982737055 89 0.9124584711 90 0.9174134915 91 0.9386481727 92 0.9394836742 93 0.9508163185 94 0.9519108829 95 0.9529262866 96 0.9570244974 97 0.9981349907 98 1.0094337024 99 1.0234740210 100 1.0370543319 101 1.0389697369 102 1.0469224870 103 1.0585126815 104 1.0740691461 105 1.1105140800 106 1.1111891241 107 1.1139972086 108 1.1198564030 109 1.1352143508 110 1.1461505406 111 1.1681868945 112 1.1863589862 113 1.1954136525 114 1.1992365042 115 1.2140811087 116 1.2551699368 117 1.2568485756 118 1.2581249935 119 1.2582235110 120 1.2807892838 121 1.2995686286 122 1.3194545934 123 1.3495800302 124 1.3803850367 125 1.4112695172 126 1.4260309050 127 1.4366167625 128 1.4439243799 129 1.4584493753 130 1.5116078299 131 1.5209706458 132 1.5241063096 133 1.5357731182 134 1.5889068967 135 1.6150939306 136 1.6426658274 137 1.6702855911 138 1.7045113089 139 1.7122629445 140 1.7276614857 141 1.7286507639 142 1.7892443129 143 1.8023061657 144 1.8188059016 145 1.8355606014 146 1.8427105036 147 1.8480227004 148 1.8557204333 149 1.9042263782 150 1.9447160287 151 1.9500422648 152 1.9543570606 153 1.9851591557 154 1.9978983554 155 2.0000799400 156 2.0396842439 157 2.0727499722 158 2.0813041541 159 2.0857837826 160 2.1009222371 161 2.1896315589 162 2.2036955759 163 2.2164025803 164 2.2662188253 165 2.2697290376 166 2.3497389568 167 2.3746130122 168 2.3917895634 169 2.4004986516 170 2.4118528117 171 2.5892798369 172 2.6187583454 173 2.6191973331 174 2.7678828444 175 2.8605554680 176 2.8677810615 177 2.9046858132 178 2.9722656996 179 3.0999828972 180 3.1352565966 181 3.1383447814 182 3.1821298020 183 3.1994918977 184 3.2146826945 185 3.2433577879 186 3.2437984042 187 3.2453260661 188 3.2958901428 189 3.3686987626 190 3.3906695500 191 3.3980197513 192 3.4507520279 193 3.4853414208 194 3.5224060278 195 3.5320798493 196 3.5516429789 197 3.5633900308 198 3.5695841771 199 3.5918579334 200 3.5933920241 201 3.6245632034 202 3.6363040003 203 3.7015433345 204 3.7268592686 205 3.7648540118 206 3.7966867352 207 3.8095705202 208 3.8197494985 209 3.8548096297 210 3.9171586482 211 3.9199069040 212 3.9277223420 213 3.9295550124 214 3.9475492414 215 3.9493189934 216 3.9520345621 217 3.9984976323 218 4.0388992192 219 4.0500139400 220 4.1038471879 221 4.1246922200 222 4.1609342088 223 4.1816802632 224 4.2055898035 225 4.2283208032 226 4.2358784513 227 4.2558720129 228 4.2908952604 229 4.3063327539 230 4.3627577622 231 4.3751805134 232 4.4597330692 233 4.5328710267 234 4.5566948334 235 4.5590181036 236 4.6049855040 237 4.6054538323 238 4.6509408849 239 4.6685093478 240 4.7360217339 241 4.7618069175 242 4.7900165434 243 4.8319186881 244 4.9237380898 245 4.9726286710 246 4.9976975792 247 5.0377997880 248 5.0502071249 249 5.0751364474 250 5.0917532627 251 5.1181232670 252 5.1430911964 253 5.3729091435 254 5.3992187647 255 5.4411232614 256 5.4619692017 257 5.5501883133 258 5.6551397048 259 5.6806382166 260 5.7710286998 261 5.8736931664 262 5.9045431338 263 5.9066771906 264 5.9956386152 265 6.1950158943 266 6.2577266002 267 6.2704673993 268 6.4367231626 269 6.8627360468 270 6.9174406224 271 7.1215223301 272 7.6748490750 273 14.8095440578 274 15.5969153040 275 16.9700998096 276 17.0640196695 ======== ================ .. >>>>> [ RES MEM : 6.560852 GB ] [ VIRT MEM : 13.019768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 188.369257 s ] [ CPU TIME: 11955.853642 s ] <<<<< .. * SCF energy -153.6382040455159 .. >>>>> [ RES MEM : 6.560852 GB ] [ VIRT MEM : 13.019768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 189.018698 s ] [ CPU TIME: 11983.975159 s ] <<<<< .. Wall time: 0:03:12