AMS 2024.102 r122055 2024-06-07 2025-02-20T12:32:17.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 216.972779 AuxInfo=1/0/N:1;3;2/rA:3nAuH0F0/rB:;;/rC:-.6439,.8214,0;-2.2059,.8213,0;1.4008,.8213,0; Restricted Restricted DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Symmetry SymmetrizeTolerance 0.001 End System Atoms Au -0.57636889 0.82132564 0.00000000 H -2.21636889 0.82132564 0.00000000 F 1.34363111 0.82132564 0.00000000 End Charge -1 End task GeometryOptimization GeometryOptimization Convergence Quality VeryGood End End Engine ADF Relativity Level Scalar End SpinPolarization 0 AddDiffuseFit True Basis PerAtomType Symbol Au Type QZ4P End Type TZ2P Core none End XC Hybrid PBE0 End Dependency bas 4e-3 End Integration accint 7 End Save TAPE10 TAPE21 SCF converge 1e-7 1e-7 iterations 1000 End Symmetry NoSym EndEngine NOSYM -1 SCF CONVERGED 216.972779 AuxInfo=1/0/N:1;3;2/rA:3nAuH0F0/rB:;;/rC:-.6439,.8214,0;-2.2059,.8213,0;1.4008,.8213,0; 542.72241400 124.14222000 667.84251904 1 2 3 Au H F 0.31399977 -0.47319542 -0.84080435 0.30746153 -0.57379074 -0.73367079 -0.19551472 -0.28864299 -0.51584229 -6.487492 14.918342 -6.737174 -15.972179 0.000000 -14.278503 1 2 3 Au H F 0.23933835 -0.52532257 -0.71401578 0.06930792 -1.55209364 -0.00000001 1.552094 -7.71353751 0.16154549 0.00000008 2.05007817 -0.00000001 5.66345934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -80769.856229 -14283.993787 -12340.996939 -12340.985885 -12340.985882 -3385.467215 -2820.097810 -2820.097805 -2820.069062 -2217.897302 -2217.897301 -2217.866803 -2217.866799 -2217.862339 -740.386739 -666.151127 -554.350662 -554.333695 -554.333688 -330.849608 -330.822974 -330.822970 -330.808217 -330.808208 -108.179656 -81.952634 -81.922543 -81.922537 -81.892594 -81.892591 -81.870159 -81.870140 -58.593853 -58.176690 -58.176687 -23.971824 -6.497382 -4.423967 -4.423732 -3.391535 -2.805146 -2.805137 -2.330894 -2.330794 -1.754550 4.373193 4.373194 4.586042 4.882888 7.039982 8.316348 8.316430 8.609235 8.609255 8.647674 9.018162 9.018212 11.482984 13.006491 15.252522 15.252565 15.321818 15.321824 15.542309 15.974728 15.974806 18.676527 21.510927 21.511036 21.979967 23.816141 23.816318 24.054404 24.055122 28.244691 28.245140 32.285744 33.225806 35.879795 37.499044 38.698227 38.698302 40.481334 40.481860 40.755796 40.755917 41.061745 41.061799 43.338837 43.340925 49.768909 54.877900 54.877988 58.756412 58.756938 58.817715 67.450374 72.658773 72.659053 74.687070 74.688219 76.552457 83.586590 83.588737 85.128978 91.568925 98.947446 102.513063 102.513394 104.781843 104.782939 105.014688 105.014814 108.742819 108.743253 119.101465 119.101474 121.167070 121.167477 122.490586 135.029800 135.030814 139.466098 146.344077 156.770125 156.770529 160.030443 160.034309 163.411461 178.491321 221.559571 251.562678 251.562803 253.850418 253.851122 269.385370 451.954148 451.954829 457.846123 467.378658 467.378815 468.067107 468.067221 474.701890 474.702781 494.696606 549.007943 840.997822 841.002929 843.429261 843.433742 862.161746 1294.964619 1294.989729 1302.629225 1384.675196 1412.635118 2301.847944 2301.848096 2302.718530 2302.718808 2311.562909 2311.563227 2339.722564 2708.676056 2708.683994 2712.096329 2712.100185 2739.090998 3475.937918 3659.260406 3659.285852 3670.334324 8848.943355 9548.941173 9548.946029 9554.676236 9554.678171 9601.145984 10472.606540 10472.620872 10488.679585 23516.098513 30332.616085 30332.623243 30356.547087 46826.319772 46826.321445 46836.619886 46836.620484 46920.575563 65448.464054 92051.575630 92051.578974 92088.391581 180777.943278 298170.397688 298170.398643 298213.977518 458368.144545 902380.141466 902380.141511 902398.851868 1040765.466657 2483654.485651 2342964.645474 2342964.645469 2342967.433308 8344476.119505 2721139900.000001 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A -0.52472506 -14.278503 -1 GEOMETRY CONVERGED 0.00006104403665 0.00010228762681 0.00012064006807 1 2 3 Au H F 0.2393 -0.5253 -0.7140 11.0585 1.4667 3.9901 24.1464 0.0520 5.7102 29.5168 0.0066 0.0123 14.0390 0.0000 0.0014 1 79 2 1 3 9 215.96495320000002 AuxInfo=1/1/N:1;3;2/rA:3nAuHF/rB:s1;s1;/rC:-.6439,.8214,0;-2.2059,.8213,0;1.4008,.8213,0;/R:/0/N:1,3/CRV:1.2 Au H F 1 2 3 -2470.022 3.164 -21.308 9746.414 33.503 473.094 7276.392 36.667 451.786