%nprocshared=12 %mem=20GB #p opt freq=NoRaman B3LYP gen pseudo=read empiricaldispersion=GD3 nosymm scf=xqc SCRF=(SMD,solvent=dichloromethane) int=(grid=ultrafine) HNSi_s_v2 0 1 S 2.674210000 0.651401000 1.697733000 O 2.560225000 -0.143689000 2.926950000 O 3.988239000 0.926332000 1.103304000 C 1.810691000 2.202736000 1.889382000 C 2.249124000 3.322108000 1.183183000 C 0.676778000 2.256234000 2.707210000 C 1.516738000 4.506023000 1.280882000 H 3.141590000 3.269386000 0.569860000 C -0.043779000 3.442118000 2.785428000 H 0.366244000 1.380830000 3.262704000 C 0.358443000 4.582174000 2.066918000 H 1.848086000 5.380870000 0.729352000 H -0.930000000 3.486718000 3.412782000 N 1.706542000 -0.175805000 0.518534000 C -0.440207000 5.856008000 2.162475000 H -0.365280000 6.285371000 3.168784000 H -0.091071000 6.605612000 1.447805000 H -1.502226000 5.667280000 1.972001000 H 1.885382000 0.317553000 -0.362449000 C 3.840488000 -2.359331000 0.284438000 C 4.487755000 -2.616686000 1.508600000 C 4.610817000 -2.380604000 -0.893496000 C 5.857820000 -2.877746000 1.554265000 H 3.921917000 -2.597143000 2.435836000 C 5.981697000 -2.642733000 -0.850881000 H 4.141455000 -2.193494000 -1.856065000 C 6.606579000 -2.890455000 0.373911000 H 6.341716000 -3.069954000 2.507920000 H 6.560220000 -2.654781000 -1.770556000 H 7.673320000 -3.094326000 0.408862000 C 1.057268000 -2.879242000 1.569917000 H 1.335604000 -2.488685000 2.552520000 H -0.020728000 -2.737745000 1.438135000 H 1.265820000 -3.954276000 1.549478000 C 1.280158000 -2.154104000 -1.486388000 H 1.844026000 -1.571069000 -2.223044000 H 1.268413000 -3.197104000 -1.817720000 H 0.249506000 -1.784868000 -1.488381000 Si 2.008893000 -1.993313000 0.230500000 -Cu 0 LANL2DZ **** -Br 0 LANL2DZ P 1 1.000 0.03760 1.000 D 1 1.000 0.43400 1.000 **** -C -N -H -B -O -S -Si 0 6-31G(d,p) **** -Cu -Br 0 LANL2DZ