%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_v1 0 1 S 2.591586000 0.643167000 1.901802000 O 1.945047000 1.958896000 1.992957000 O 2.579035000 -0.286085000 3.036358000 C 4.268385000 0.884959000 1.345962000 C 5.286106000 0.086751000 1.870625000 C 4.527551000 1.862486000 0.381879000 C 6.583133000 0.262171000 1.397177000 H 5.062893000 -0.659553000 2.622865000 C 5.831080000 2.014625000 -0.084897000 H 3.732589000 2.504631000 0.016371000 C 6.873502000 1.212804000 0.406008000 H 7.381245000 -0.358620000 1.793178000 H 6.042686000 2.770303000 -0.835896000 N 1.798954000 -0.171304000 0.596069000 C 8.274763000 1.341216000 -0.131879000 H 8.402366000 2.256635000 -0.715772000 H 9.012273000 1.339259000 0.677405000 H 8.510327000 0.490795000 -0.783982000 H 2.013503000 0.372249000 -0.246197000 C 3.850038000 -2.412695000 0.185231000 C 4.466679000 -3.165145000 1.201871000 C 4.634895000 -2.007542000 -0.911717000 C 5.821545000 -3.496871000 1.129557000 H 3.888246000 -3.492696000 2.061700000 C 5.989154000 -2.333959000 -0.986153000 H 4.189398000 -1.427061000 -1.716413000 C 6.584216000 -3.080052000 0.035912000 H 6.280506000 -4.078151000 1.924443000 H 6.580234000 -2.008706000 -1.837800000 H 7.638589000 -3.336075000 -0.021464000 C 1.132944000 -2.866585000 1.637865000 H 1.530651000 -2.570182000 2.611811000 H 0.068635000 -2.610899000 1.612231000 H 1.223759000 -3.952191000 1.532884000 C 1.225007000 -2.106392000 -1.419417000 H 1.763289000 -1.513751000 -2.167828000 H 1.213839000 -3.146047000 -1.762932000 H 0.192966000 -1.745546000 -1.386559000 Si 2.032599000 -1.981583000 0.266365000 -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