%nprocshared=12
%mem=20GB
#p B3LYP gen pseudo=read empiricaldispersion=GD3 nosymm scf=xqc SCRF=(SMD,solvent=dichloromethane) int=(grid=ultrafine)

rigid_step_017_SP

0 3
 Cu	-0.631213000	-0.404202000	-1.802329000
 N	 1.433773000	-1.103860000	-2.544878000
 N	 2.478395000	-0.635644000	-1.802767000
 N	 0.181920000	 1.458457000	-1.379853000
 N	 1.440822000	 1.486467000	-0.854969000
 N	 0.113567000	-1.181063000	-0.006380000
 N	 1.317071000	-0.698312000	 0.425001000
 B	 2.197689000	 0.176687000	-0.515243000
 C	 1.940554000	-1.945644000	-3.435357000
 C	 3.341878000	-2.040893000	-3.304239000
 C	 3.636572000	-1.187527000	-2.246191000
 C	-0.193394000	 2.724928000	-1.574695000
 C	 0.824868000	 3.608329000	-1.174801000
 C	 1.845903000	 2.771647000	-0.726934000
 C	-0.299629000	-2.073914000	 0.892129000
 C	 0.625263000	-2.177627000	 1.948322000
 C	 1.638418000	-1.286917000	 1.601893000
 H	 3.214053000	 0.440284000	 0.025754000
 N	-1.946915000	-0.673750000	-3.112556000
 S	-3.608866000	-0.496948000	-3.107437000
 O	-4.185433000	-1.626380000	-3.860722000
 O	-3.954971000	 0.869991000	-3.544189000
 C	-4.029997000	-0.681475000	-1.379963000
 C	-4.913485000	-1.694365000	-1.007493000
 C	-3.529621000	 0.221516000	-0.437730000
 C	-5.296207000	-1.798260000	 0.330363000
 H	-5.296602000	-2.383231000	-1.752211000
 C	-3.911834000	 0.094075000	 0.894402000
 H	-2.854985000	 1.014985000	-0.735771000
 C	-4.802797000	-0.912370000	 1.299418000
 H	-5.991043000	-2.580197000	 0.624399000
 H	-3.519873000	 0.791924000	 1.629227000
 C	-5.188026000	-1.060480000	 2.748731000
 H	-4.510030000	-1.759418000	 3.255319000
 H	-5.127881000	-0.105337000	 3.278618000
 H	-6.202683000	-1.455401000	 2.855815000
 Br	-1.898110000	-3.037844000	 0.662192000
 Br	-1.860868000	 3.153127000	-2.327611000
 Br	 0.828679000	-2.867695000	-4.646667000
 Br	 4.541375000	-3.046336000	-4.349624000
 Br	 5.326454000	-0.786134000	-1.521006000
 Br	 3.212611000	-0.910743000	 2.560982000
 Br	 0.518241000	-3.269618000	 3.477688000
 Br	 0.818526000	 5.488280000	-1.245932000
 Br	 3.535320000	 3.278574000	-0.075892000
 H	-1.639898000	-0.675358000	-4.148309000
 Si	-0.762943000	 0.356651000	-6.236181000
 C	-1.969680000	 1.809062000	-6.282986000
 C	-0.694994000	-0.603707000	-7.861128000
 C	 0.940073000	 0.870135000	-5.645335000
 H	-2.955731000	 1.476603000	-6.623464000
 H	-2.098677000	 2.256366000	-5.293742000
 H	-1.613213000	 2.586746000	-6.971746000
 H	-0.093354000	-1.514037000	-7.772765000
 H	-1.702340000	-0.898373000	-8.174652000
 H	-0.258862000	 0.011669000	-8.659196000
 C	 1.100210000	 1.921715000	-4.718420000
 C	 2.101255000	 0.182932000	-6.058791000
 C	 2.358143000	 2.267601000	-4.224285000
 H	 0.232318000	 2.482664000	-4.385091000
 C	 3.360352000	 0.526182000	-5.565637000
 H	 2.023478000	-0.633767000	-6.771181000
 C	 3.493074000	 1.566408000	-4.641071000
 H	 2.453430000	 3.086376000	-3.517901000
 H	 4.237900000	-0.020523000	-5.898723000
 H	 4.472632000	 1.832271000	-4.253871000

-C -N -H -B -O -S -Br -Si 0
def2TZVP
****
-Cu 0
def2QZVP
****

-Cu 0
def2


