!B97-3C PAL16(4x4) CPCM(acetonitrile) !Freq %maxcore 14000 %geom # Constraints # { B 111 139 C } # { B 135 139 C } # end # Calc_Hess true # Hybrid_Hess {114 116 132 134 135 138} end end * XYZ 2 1 P 3.649004 0.524349 1.416228 C 2.532331 0.868268 0.008913 C 4.983235 -0.508960 0.703678 C 4.430021 2.128179 1.736128 C 1.608555 1.940562 0.095492 C 2.676835 0.152925 -1.169868 C 4.850245 -1.894914 0.734561 C 6.134650 0.039353 0.164966 C 4.823222 2.899743 0.654645 C 4.696368 2.570880 3.025944 C 1.316188 2.646703 1.356429 C 0.984200 2.290417 -1.077648 C 1.949370 0.466342 -2.320374 H 3.385078 -0.658936 -1.216642 C 5.814451 -2.750756 0.212137 H 3.965106 -2.309561 1.187652 C 7.120174 -0.764264 -0.390627 H 6.301783 1.104956 0.190232 C 5.557976 4.058645 0.834557 H 4.547403 2.612285 -0.350526 C 5.396980 3.751643 3.266863 H 4.328743 1.982440 3.850708 C 0.547487 2.061970 2.394901 C 1.738195 3.933529 1.580955 C 1.131859 1.562909 -2.251106 H 2.056883 -0.109530 -3.227122 C 6.928818 -2.151423 -0.405846 C 5.883861 4.444619 2.140458 C 0.368489 2.712878 3.605970 C 1.536238 4.587253 2.789361 C -1.569344 0.364761 3.424838 C -1.554800 1.251849 0.656018 C 0.890027 3.987313 3.838315 H -0.223368 2.249033 4.379515 C -1.150484 -0.453488 4.456556 C -2.823438 0.952521 3.486918 C -2.125825 2.514290 0.760033 C -1.807640 0.472460 -0.462743 H 0.748673 4.490666 4.782574 C -1.930761 -0.651615 5.596762 H -0.198016 -0.953386 4.365449 C -3.632694 0.831331 4.603356 H -3.173100 1.516311 2.643228 C -3.003445 2.984626 -0.205152 H -1.879997 3.155167 1.595708 C -2.646396 0.922728 -1.470955 H -1.339599 -0.497789 -0.560234 C -3.115922 0.100017 5.695114 C -3.262753 2.165217 -1.307394 C -0.182640 3.314301 -2.680001 H -1.257011 3.352118 -2.826502 H 0.324559 4.157429 -3.150071 O 0.109156 3.311051 -1.274201 O 0.332410 2.086145 -3.221088 H 2.214557 6.803448 0.904299 C 2.663463 5.965431 1.431797 H 3.738618 6.085106 1.547351 O 2.059461 5.838832 2.731203 O 2.389649 4.752043 0.714656 O 7.897687 -2.958681 -0.955957 O 6.623878 5.589086 2.331722 O -4.080474 2.626245 -2.317251 O -3.831929 0.119376 6.869365 C 7.994892 5.516198 1.917576 C 5.596026 4.280037 4.689747 C 5.921047 4.884437 -0.358313 C 8.374145 -0.129995 -0.904263 C 8.036758 -2.882635 -2.381338 H 8.627508 -3.745260 -2.674071 H 7.061837 -2.930316 -2.864840 H 8.549536 -1.976830 -2.694842 C 5.679922 -4.266773 0.367605 C -3.609563 4.344852 -0.085351 C -2.862165 0.117855 -2.709874 C -5.473391 2.360293 -2.104107 H -5.841598 2.868938 -1.213734 H -5.997363 2.736118 -2.977241 H -5.653658 1.289789 -2.003803 C -1.435152 -1.704005 6.601763 C -5.050107 1.414577 4.580231 C -3.272817 0.993089 7.857204 H -3.958903 0.986378 8.698402 H -2.294130 0.652504 8.187232 H -3.178377 2.006586 7.470660 Au 2.867196 -0.789708 3.161480 Au 0.516727 -1.245806 1.343805 P -0.498747 0.633908 1.989291 H 8.483660 6.390777 2.335763 H 8.465892 4.615503 2.309529 H 8.098048 5.533144 0.835505 C -5.271022 2.465944 5.674649 C -5.356360 2.098839 3.245084 C -6.053157 0.265171 4.751000 C -0.185291 -1.179073 7.316950 C -2.457183 -2.167425 7.643276 C -1.060174 -2.969707 5.811043 H -3.589951 4.870216 -1.037661 H -4.652564 4.292323 0.227630 H -3.076426 4.937970 0.652880 H -3.912831 -0.123141 -2.859307 H -2.536383 0.669113 -3.591323 H -2.306735 -0.814357 -2.663801 C 5.618579 -4.962059 -0.997800 C 6.870182 -4.799921 1.179198 C 4.415269 -4.647442 1.134328 C 4.974270 5.678015 4.817111 C 4.908094 3.394871 5.723927 C 7.085289 4.329504 5.052177 H 5.976654 5.941451 -0.112038 H 6.884998 4.592769 -0.775936 H 5.178461 4.751941 -1.141482 C 2.542109 -2.393577 4.440084 C 2.719041 -2.594235 5.841847 C 2.194412 -3.564246 3.849563 H 2.036527 -4.481845 4.409963 H 2.077468 -3.645004 2.780851 N 3.288200 -1.870935 6.768170 H 2.343864 -3.532963 6.241053 S 4.037159 -0.217672 6.496566 C 3.395728 -2.339538 8.151504 O 4.501727 0.173073 7.830411 O 3.027625 0.585190 5.804166 C 5.443264 -0.649590 5.479039 H 6.030852 0.258132 5.387465 H 5.082493 -0.981870 4.510736 H 5.990288 -1.421833 6.008795 H 2.925599 -1.623861 8.816285 H 4.441875 -2.450124 8.417795 H 2.892296 -3.295409 8.229060 O 1.260956 -2.999900 0.372717 C 0.633350 -4.050558 0.107803 O 0.724729 -4.595185 -1.096202 C -0.174843 -4.791165 1.022059 C -1.670899 -4.566993 1.312693 C -1.192562 -5.841111 0.725621 C -0.661883 -4.407368 2.379389 H -1.180696 -6.721201 1.361061 H -1.424070 -6.034564 -0.311794 H -0.469829 -3.397666 2.716578 H -0.584039 -5.165069 3.152115 C -2.606259 -3.574007 0.806144 C 1.458363 -3.847705 -2.098154 H 1.389611 -4.443968 -2.998732 H 2.492714 -3.729989 -1.793535 H 1.001244 -2.873959 -2.244410 H 5.106863 6.043147 5.835402 H 5.431167 6.389580 4.138789 H 3.907199 5.640403 4.608984 H 7.196766 4.615791 6.097940 H 7.548752 3.351828 4.921839 H 7.627391 5.049712 4.451692 H 5.038497 3.834152 6.710962 H 3.840282 3.298270 5.542156 H 5.344198 2.400602 5.753199 C -2.970359 -2.493215 1.613862 C -3.898102 -1.566585 1.169636 C -4.473310 -1.697939 -0.084447 C -4.114421 -2.766296 -0.896537 C -3.194554 -3.701676 -0.455291 H -2.539280 -2.385229 2.597917 H -4.164645 -0.737326 1.806786 H -5.191333 -0.968158 -0.431784 H -4.556638 -2.873219 -1.877480 H -2.937980 -4.536719 -1.091579 H 9.236716 -0.775509 -0.758954 H 8.310095 0.094064 -1.969341 H 8.556305 0.810883 -0.390628 H 6.767408 -5.876246 1.317226 H 7.816821 -4.609796 0.685639 H 6.895094 -4.336820 2.165449 H 5.422496 -6.024978 -0.858485 H 4.815506 -4.550575 -1.607464 H 6.548009 -4.865427 -1.545468 H 4.373856 -5.730405 1.234215 H 4.411056 -4.225149 2.137511 H 3.509901 -4.328912 0.624503 H 0.241818 -1.960178 7.945029 H 0.571964 -0.863909 6.604160 H -0.413705 -0.325880 7.952703 H -0.726886 -3.743171 6.501177 H -1.920553 -3.351567 5.263485 H -0.257316 -2.805426 5.102908 H -2.036846 -3.024264 8.168762 H -2.690285 -1.417002 8.388113 H -3.386326 -2.485444 7.176339 H -7.070822 0.654299 4.720655 H -5.947197 -0.460534 3.944995 H -5.915828 -0.250292 5.696647 H -6.228082 2.960968 5.512803 H -5.291741 2.027196 6.664067 H -4.492959 3.227695 5.646847 H -6.383618 2.457317 3.263724 H -4.711918 2.959509 3.071528 H -5.263441 1.424030 2.396357 *