%nprocshared=8
%mem=20GB
#p B3LYP gen pseudo=read empiricaldispersion=GD3 nosymm scf=xqc SCRF=(SMD,solvent=dichloromethane) int=(grid=ultrafine)

rigid_step_003_SP

0 1
 Cu	-0.461440000	-0.387554000	-1.802704000
 N	 1.396423000	-1.061142000	-2.542589000
 N	 2.521460000	-0.597549000	-1.927739000
 N	 0.312500000	 1.552738000	-1.497741000
 N	 1.622542000	 1.643667000	-1.133229000
 N	 0.354634000	-0.822088000	 0.167396000
 N	 1.610101000	-0.349610000	 0.411572000
 B	 2.405851000	 0.364944000	-0.719358000
 C	 1.782416000	-1.934853000	-3.468104000
 C	 3.184537000	-2.061428000	-3.477388000
 C	 3.609333000	-1.186819000	-2.479560000
 C	-0.137566000	 2.790807000	-1.685627000
 C	 0.889809000	 3.728087000	-1.461384000
 C	 1.990172000	 2.947304000	-1.107517000
 C	-0.101533000	-1.339539000	 1.302467000
 C	 0.857682000	-1.217136000	 2.326586000
 C	 1.930925000	-0.578010000	 1.708001000
 H	 3.482210000	 0.662279000	-0.332575000
 N	-2.116491000	-0.741743000	-2.449364000
 S	-3.705968000	-0.760902000	-2.944312000
 O	-3.887817000	-1.918875000	-3.832812000
 O	-4.059804000	 0.583932000	-3.423366000
 C	-4.468062000	-1.068770000	-1.372878000
 C	-4.663278000	-2.389432000	-0.954220000
 C	-4.782717000	 0.017825000	-0.544920000
 C	-5.196671000	-2.617325000	 0.311893000
 H	-4.407161000	-3.216415000	-1.607663000
 C	-5.314320000	-0.232961000	 0.713325000
 H	-4.622783000	 1.033480000	-0.889645000
 C	-5.528598000	-1.549011000	 1.162786000
 H	-5.362515000	-3.638007000	 0.644268000
 H	-5.569439000	 0.600411000	 1.361662000
 C	-6.123522000	-1.795625000	 2.523593000
 H	-5.664489000	-1.147892000	 3.277706000
 H	-7.197350000	-1.570489000	 2.516690000
 H	-6.001810000	-2.836239000	 2.835718000
 Br	-1.832533000	-2.083234000	 1.380361000
 Br	-1.930244000	 3.095157000	-2.160875000
 Br	 0.525964000	-2.826015000	-4.548189000
 Br	 4.240690000	-3.166238000	-4.572378000
 Br	 5.373780000	-0.825213000	-1.939801000
 Br	 3.578266000	-0.085404000	 2.474525000
 Br	 0.722417000	-1.783452000	 4.117250000
 Br	 0.798530000	 5.602197000	-1.612411000
 Br	 3.723872000	 3.530154000	-0.666765000
 H	-1.025583000	 0.451850000	-4.250013000
 Si	-0.541919000	 0.937534000	-5.572767000
 C	-1.092310000	 2.728006000	-5.796183000
 C	-1.273536000	-0.156432000	-6.920386000
 C	 1.344811000	 0.853534000	-5.572567000
 H	-2.180291000	 2.818721000	-5.702685000
 H	-0.635428000	 3.386271000	-5.050168000
 H	-0.804265000	 3.096773000	-6.788054000
 H	-0.942772000	-1.195645000	-6.823990000
 H	-2.367941000	-0.150774000	-6.856534000
 H	-0.995656000	 0.195502000	-7.920569000
 C	 2.087704000	 1.638113000	-4.668996000
 C	 2.059516000	 0.024860000	-6.456099000
 C	 3.482472000	 1.590273000	-4.638962000
 H	 1.573111000	 2.300466000	-3.978519000
 C	 3.456530000	-0.020935000	-6.438751000
 H	 1.524145000	-0.597686000	-7.168318000
 C	 4.171007000	 0.758643000	-5.526963000
 H	 4.032553000	 2.200773000	-3.927871000
 H	 3.985574000	-0.669031000	-7.131620000
 H	 5.256457000	 0.717755000	-5.506140000

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

-Cu 0
def2


