!B97-3C PAL16(4x4) Opt 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 2.077973 -0.186502 0.083839 C 1.043924 0.554121 -1.216437 C 3.118997 -1.405120 -0.767210 C 3.166825 1.141637 0.641653 C 0.087215 1.537699 -0.869053 C 1.314486 0.268006 -2.547631 C 2.581245 -2.651794 -1.062262 C 4.418045 -1.112232 -1.158426 C 3.664272 2.070727 -0.264612 C 3.522501 1.220197 1.980357 C -0.339416 1.846111 0.510498 C -0.454028 2.243419 -1.915541 C 0.685139 0.946339 -3.593247 H 2.043651 -0.487427 -2.793027 C 3.307047 -3.610188 -1.752586 H 1.571058 -2.896758 -0.752387 C 5.188122 -2.048511 -1.838101 H 4.845112 -0.144116 -0.941737 C 4.542154 3.061310 0.145337 H 3.362589 2.032760 -1.302503 C 4.394769 2.202745 2.433394 H 3.105402 0.519426 2.692537 C -1.410972 1.181159 1.164467 C 0.208785 2.903970 1.191583 C -0.175985 1.952536 -3.244227 H 0.894003 0.706034 -4.624565 C 4.618679 -3.292585 -2.122497 C 4.905929 3.105181 1.496107 C -1.824117 1.569740 2.432865 C -0.202268 3.274336 2.466898 C -3.572618 -0.792135 1.397617 C -3.034359 0.474172 -1.177222 C -1.223712 2.627157 3.111115 H -2.640580 1.055648 2.911019 C -3.216945 -1.355885 2.620258 C -4.902984 -0.769134 1.003381 C -3.850578 1.594632 -1.087120 C -2.826371 -0.144984 -2.401158 H -1.554305 2.920263 4.095377 C -4.180546 -1.879130 3.465036 H -2.181584 -1.383744 2.924186 C -5.896868 -1.298266 1.819240 H -5.187123 -0.331970 0.057981 C -4.506475 2.084952 -2.207628 H -3.982522 2.099440 -0.139301 C -3.437817 0.335551 -3.548511 H -2.164965 -0.998943 -2.467966 C -5.516680 -1.853728 3.043457 C -4.288752 1.439440 -3.429553 C -1.528957 3.727781 -3.189143 H -2.589121 3.774319 -3.415292 H -1.041744 4.695393 -3.305882 O -1.346070 3.264912 -1.841150 O -0.898126 2.768181 -4.055498 H 1.467422 5.637599 1.574018 C 1.498854 4.593490 1.869237 H 2.476141 4.301569 2.249227 O 0.505330 4.351451 2.886313 O 1.156702 3.769079 0.745428 O 5.353146 -4.208640 -2.840988 O 5.730388 4.129111 1.903763 O -4.854671 1.939627 -4.578590 O -6.471115 -2.341613 3.904317 C 7.101609 3.747456 2.082054 C 4.732007 2.303123 3.886025 C 5.059612 4.079660 -0.817140 C 6.578642 -1.720646 -2.276751 C 5.220992 -4.087885 -4.264726 H 5.818003 -4.884194 -4.697517 H 4.182160 -4.204348 -4.572488 H 5.592256 -3.125203 -4.614620 C 2.700230 -4.932565 -2.092227 C -5.382724 3.290377 -2.100930 C -3.169166 -0.284683 -4.880125 C -6.213517 1.532310 -4.796178 H -6.868700 1.894312 -4.005323 H -6.516384 1.966857 -5.743327 H -6.284806 0.445985 -4.853496 C -3.812053 -2.447243 4.796336 C -7.328126 -1.244146 1.391786 C -6.908569 -3.677457 3.614735 H -7.632267 -3.935665 4.381066 H -7.380587 -3.738332 2.635420 H -6.071338 -4.374420 3.654618 Au 1.118369 -1.322563 1.870696 Au -0.839052 -1.841406 -0.096721 P -2.275644 -0.160206 0.320292 H 7.634463 4.644709 2.380262 H 7.206882 2.989381 2.856976 H 7.519691 3.368295 1.149073 H -7.989658 -1.111297 2.243864 H -7.488952 -0.429360 0.690676 H -7.627414 -2.166388 0.892675 C -4.504340 -1.709621 5.903880 C -4.221888 -3.885334 4.914352 C -2.331698 -2.357602 5.021093 H -5.336495 3.895729 -3.002495 H -6.426097 3.008136 -1.956058 H -5.090859 3.902378 -1.251431 H -4.087414 -0.606079 -5.368229 H -2.689819 0.428812 -5.549620 H -2.515351 -1.146044 -4.776822 C 2.979534 -5.306319 -3.517814 C 3.258708 -6.031262 -1.237261 C 1.215111 -4.902769 -1.883579 C 7.596791 -2.551706 -1.553763 C 6.761534 -1.991250 -3.740761 C 6.892352 -0.277454 -2.014489 C 5.043666 3.717200 4.277504 C 3.589168 1.812178 4.724410 C 5.930622 1.468977 4.228840 H 4.718398 5.079140 -0.548055 H 6.147620 4.111711 -0.822435 H 4.718417 3.864424 -1.826057 C 0.534710 -2.500411 3.495803 C 1.599153 -2.227348 4.373236 C -0.409772 -3.428100 3.504933 H -0.581138 -4.055041 4.372309 H -1.063174 -3.578033 2.658301 N 1.761260 -1.281024 5.275924 H 2.488637 -2.838049 4.242341 S 0.529694 0.010440 5.554712 C 3.052515 -1.054187 5.932047 O 1.174684 1.241614 5.083149 O -0.723104 -0.462936 4.966090 C 0.416369 0.000396 7.338261 H -0.403488 0.675142 7.567664 H 0.190509 -1.011844 7.654563 H 1.344856 0.367671 7.758240 H 3.322723 -0.007104 5.853194 H 2.992198 -1.342818 6.976495 H 3.806280 -1.651553 5.433816 H 8.577130 -2.289665 -1.893132 H 7.523215 -2.370437 -0.501799 H 7.416309 -3.587839 -1.750627 H 7.890762 -0.065419 -2.335612 H 6.205364 0.340606 -2.553887 H 6.804712 -0.078070 -0.966890 H 7.763739 -1.748037 -4.025949 H 6.575794 -3.026368 -3.938071 H 6.075532 -1.392376 -4.302589 H 2.533897 -6.255320 -3.731603 H 2.567016 -4.563863 -4.168573 H 4.036925 -5.366386 -3.670184 H 2.802529 -6.960578 -1.507763 H 4.316301 -6.096429 -1.386087 H 3.055674 -5.820516 -0.208055 H 0.800815 -5.857520 -2.131993 H 1.003306 -4.677672 -0.859192 H 0.781828 -4.151860 -2.510717 H -3.942866 -4.257805 5.877842 H -5.282164 -3.965028 4.794499 H -3.732983 -4.459010 4.154899 H -2.090767 -2.769456 5.978813 H -1.821162 -2.906986 4.257922 H -2.027181 -1.332420 4.986870 H -4.224421 -2.134770 6.845046 H -4.218547 -0.678794 5.879041 H -5.563883 -1.789130 5.777599 H 3.846894 1.890842 5.759924 H 2.721101 2.405743 4.526825 H 3.384283 0.789740 4.484530 H 6.144014 1.563394 5.273085 H 5.729842 0.443852 3.997095 H 6.773023 1.804660 3.660880 H 5.280266 3.754689 5.320344 H 5.879444 4.068641 3.709293 H 4.193605 4.336978 4.082129 *