%chk=000063965.chk %nprocshared=8 %mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000063965 0 1 Br -2.160600 3.877500 0.3402000 Br -6.550100 0.3803000 -0.4105000 Cl 0.9884000 -1.799800 -2.437300 S 2.190200 1.893000 -0.1187000 O 1.442200 3.065500 0.3182000 O 2.206500 1.524200 -1.529000 O -2.012700 -2.562000 -7.2800003E-02 N -0.1846000 -1.124100 0.3007000 N -0.5745000 1.219400 0.4283000 C 1.669100 0.5101000 0.8195000 C 3.883300 2.133100 0.3815000 C 0.2253000 0.1990000 0.4817000 C 4.498700 3.339100 -0.3087000 C -1.547100 -1.440300 0.1139000 C -2.468900 -0.2853000 8.1900001E-02 C -1.938800 0.9978000 0.2160000 C 0.7511000 -2.213800 0.2505000 C 5.948700 3.534300 0.1012000 C -3.843300 -0.4747000 -0.1052000 C -2.803400 2.097300 0.1613000 C 1.342300 -2.599800 -0.9474000 C 1.052400 -2.877700 1.435000 C -4.693600 0.6289000 -0.1572000 C -4.174400 1.914500 -2.5300000E-02 C 2.245500 -3.662600 -0.9614000 C 1.955600 -3.940700 1.420900 C 2.552300 -4.333100 0.2227000 H 2.355100 -0.3093000 0.6088000 H 1.732000 0.7735000 1.879400 H 4.428600 1.217400 0.1317000 H 3.885200 2.264300 1.468300 H 4.446100 3.218500 -1.397000 H 3.930800 4.244300 -6.4800002E-02 H 6.372100 4.406900 -0.4058000 H 6.032800 3.694700 1.180900 H 6.552600 2.660700 -0.1648000 H -4.252600 -1.476200 -0.2127000 H 0.5937000 -2.580000 2.374100 H -4.839700 2.774300 -6.6600002E-02 H 2.718900 -3.981200 -1.886600 H 2.194600 -4.462400 2.342900 H 3.255500 -5.160600 0.2119000 %chk=000063965-Freq.chk %nprocshared=4 %mem=3GB #p freq=noraman PBEPBE/SDD 000063965 0 1 Br -3.383184 3.515596 1.370314 Br -6.221037 -0.279735 -1.939202 Cl 1.738589 -1.088558 -1.951011 S 2.024405 2.446913 0.565322 O 2.454401 3.688991 1.537351 O 1.071958 2.685016 -0.738448 O -1.193870 -2.375679 -0.705944 N -0.066383 -0.739607 0.549940 N -1.126706 1.339749 1.168131 C 1.150708 1.053030 1.820193 C 3.680474 1.636350 -0.065711 C -0.074068 0.532254 1.178165 C 4.420209 2.655291 -0.935514 C -1.207882 -1.229217 -0.183616 C -2.350765 -0.292773 -0.224313 C -2.271666 0.955969 0.477644 C 1.041069 -1.662007 0.702508 C 5.743030 2.052032 -1.466410 C -3.510755 -0.670736 -0.941222 C -3.416803 1.812475 0.438656 C 1.927815 -1.944031 -0.361856 C 1.208336 -2.343295 1.931388 C -4.602855 0.205901 -0.956333 C -4.571765 1.448553 -0.272023 C 2.967210 -2.882957 -0.214730 C 2.253608 -3.275651 2.097268 C 3.130898 -3.546734 1.021902 H 1.959957 0.339339 2.016435 H 0.930378 1.724662 2.660010 H 3.348062 0.742011 -0.617022 H 4.216970 1.379134 0.863371 H 3.773804 2.952680 -1.781836 H 4.628075 3.564726 -0.342258 H 6.269049 2.792196 -2.094858 H 6.420345 1.768809 -0.639691 H 5.558338 1.153964 -2.084068 H -3.519716 -1.633605 -1.458815 H 0.499634 -2.144039 2.742382 H -5.435454 2.117276 -0.297698 H 3.632155 -3.093285 -1.057271 H 2.371890 -3.797359 3.051890 H 3.936842 -4.278651 1.136681