AMS 2024.102 r122055 2024-06-07 2025-03-05T17:18:17.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 198.982201 AuxInfo=1/0/N:1;2;3/rA:3nAuH0H0/rB:;;/rC:-.096,.4899,0;-1.7523,.4899,0;1.5602,.4899,0; Restricted Restricted DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Symmetry SymmetrizeTolerance 0.001 End System Atoms Au -0.14409222 0.48991354 0.00000000 H -1.78409222 0.48991354 0.00000000 H 1.64009222 0.48991354 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 198.982201 AuxInfo=1/0/N:1;2;3/rA:3nAuH0H0/rB:;;/rC:-.096,.4899,0;-1.7523,.4899,0;1.5602,.4899,0; 744.74692500 53.12409900 800.53517389 1 2 3 Au H H 0.06891270 -0.53445630 -0.53445640 0.11656864 -0.55828445 -0.55828420 -0.28600171 -0.35699951 -0.35699878 -6.689921 12.992482 -6.209058 -11.537449 0.000000 -11.443945 1 2 3 Au H H 0.18401574 -0.59200718 -0.59200856 0.18147414 -0.92580374 0.00000000 0.925804 -6.60040712 0.25201411 -0.00000004 2.65747915 -0.00000009 3.94292797 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 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 -80769.610858 -14283.652164 -12340.693068 -12340.683997 -12340.683996 -3385.129304 -2819.763427 -2819.763423 -2819.741291 -2217.544003 -2217.544003 -2217.517837 -2217.517837 -2217.513723 -740.044829 -554.006712 -553.993576 -553.993567 -330.494943 -330.480088 -330.480085 -330.464019 -330.464016 -107.819793 -81.596171 -81.572824 -81.572823 -81.552644 -81.552644 -81.533263 -81.533252 -58.158110 -57.830209 -57.830208 -5.762511 -2.751703 -2.751681 -2.466835 -2.466831 -1.494243 -1.390834 4.271780 4.271787 4.675995 5.950466 6.250957 8.430376 8.430416 8.508240 8.508389 8.720759 8.720922 11.310057 12.198090 12.995025 14.487685 14.488078 15.383559 15.383656 15.497283 15.497283 15.836237 18.329256 21.753761 21.753838 22.840584 22.935347 22.935373 24.311679 24.312087 32.183459 33.032170 33.032521 35.084862 36.694727 37.104423 37.104924 41.133156 41.133638 41.386299 41.386333 44.983228 44.983754 46.411289 55.563057 58.289029 58.289211 62.788533 72.470545 72.470945 74.942016 74.942527 80.337189 80.880987 80.882527 85.889437 85.890916 89.430147 92.267709 93.037990 97.606448 97.606471 99.162478 99.162566 119.415324 119.415328 120.374263 120.375228 127.369763 136.578989 136.580281 138.147836 150.436283 159.802281 159.805046 182.114943 219.596876 251.867435 251.872330 253.878604 253.878962 273.675956 451.992648 452.002916 456.839187 467.710487 467.710521 468.218976 468.219985 475.413246 475.413983 499.190789 547.977202 841.341621 841.347544 843.549381 843.549455 866.712955 1294.917115 1294.924312 1301.682144 1382.966376 2302.193299 2302.193360 2302.839021 2302.839364 2312.242208 2312.242370 2344.891651 2709.014025 2709.014894 2712.117542 2712.117770 2745.265160 3473.525649 3659.221410 3659.222384 3668.779523 8845.865869 9549.215686 9549.217578 9554.432829 9554.432967 9611.608330 10472.528495 10472.528858 10486.555133 23510.802284 30332.298034 30332.298313 30353.254247 46826.432850 46826.433553 46835.792819 46835.792884 46939.156430 65440.830980 92050.980496 92050.980624 92083.327325 180767.935688 298169.610628 298169.610660 298208.004372 458357.401537 902379.838969 902379.838970 902396.340612 1040758.685184 2483651.391507 2342964.774945 2342964.774945 2342967.235239 8344475.993752 2721139900.000000 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 -0.42055703 -11.443945 -1 GEOMETRY CONVERGED 0.00006572897932 0.00009678095722 0.00012238671755 1 2 3 Au H H 0.1840 -0.5920 -0.5920 11.1364 1.5483 1.5483 24.1043 0.0390 0.0390 29.5808 0.0047 0.0047 13.9945 0.0000 0.0000 1 79 2 1 3 1 196.96655 AuxInfo=1/0/N:1;2;3/rA:3nAuHH/rB:s1;s1;/rC:-.096,.4899,0;-1.7523,.4899,0;1.5602,.4899,0;/R:/0/N:1/CRV:1.2 Au H H 1 2 3 -2871.433 -0.998 -0.998 9745.541 31.504 31.504 6874.108 30.506 30.506