%nprocshared=12 %mem=20GB #p B3LYP gen pseudo=read empiricaldispersion=GD3 nosymm scf=xqc SCRF=(SMD,solvent=dichloromethane) int=grid=ultrafine Cat_N_t_v3_SP 0 3 N 2.488498000 0.780326000 -0.645310000 N 1.416765000 1.619941000 -0.703605000 N 1.920848000 -0.396347000 1.521112000 N 0.739637000 0.220638000 1.809995000 N 1.251749000 -1.421508000 -0.691212000 N -0.021699000 -0.939660000 -0.776070000 C 1.805276000 2.714624000 -1.351510000 C 3.156223000 2.611989000 -1.733696000 C 3.546676000 1.360149000 -1.260279000 C 0.628088000 0.263408000 3.134711000 C 1.748355000 -0.330421000 3.746540000 C 2.544138000 -0.733943000 2.675609000 C -0.742873000 -1.839355000 -1.439288000 C 0.054259000 -2.940088000 -1.806998000 C 1.317036000 -2.625931000 -1.308178000 B 2.350943000 -0.605483000 0.042859000 H 3.381138000 -1.182483000 -0.000448000 N -1.967144000 1.832328000 0.272080000 S -3.477331000 2.454786000 0.595906000 O -3.526743000 2.731187000 2.040017000 O -3.727777000 3.538316000 -0.365709000 C -4.492017000 1.055903000 0.210191000 C -5.052482000 0.945953000 -1.066850000 C -4.649903000 0.048227000 1.171874000 C -5.791248000 -0.193302000 -1.375525000 H -4.913073000 1.735969000 -1.796712000 C -5.389126000 -1.080279000 0.841461000 H -4.204483000 0.153235000 2.155264000 C -5.967399000 -1.222174000 -0.433096000 H -6.238923000 -0.287849000 -2.360675000 H -5.518922000 -1.868235000 1.577640000 Cu -0.394301000 0.945937000 0.162413000 C -6.772429000 -2.448192000 -0.771321000 H -7.796266000 -2.350751000 -0.388441000 H -6.836521000 -2.601961000 -1.851965000 H -6.341083000 -3.344245000 -0.314580000 Br -0.879559000 1.047260000 3.947298000 Br 2.093580000 -0.534317000 5.585765000 Br 4.214640000 -1.597313000 2.743824000 Br 0.607382000 4.137652000 -1.653764000 Br 4.196478000 3.872673000 -2.667446000 Br 5.235965000 0.545658000 -1.411157000 Br -2.578878000 -1.558251000 -1.757119000 Br -0.465275000 -4.482961000 -2.752748000 Br 2.891171000 -3.650371000 -1.431587000 -C -N -H -B -O -S -Br -Si 0 def2TZVP **** -Cu 0 def2QZVP **** -Cu 0 def2