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

rigid_step_014_SP

0 3
 Cu	-0.550702000	-0.391133000	-1.765920000
 N	 1.376723000	-1.298000000	-2.578879000
 N	 2.518440000	-0.827413000	-2.003108000
 N	 0.401576000	 1.448410000	-1.478105000
 N	 1.709192000	 1.422752000	-1.089147000
 N	 0.297269000	-1.016893000	 0.096964000
 N	 1.596576000	-0.664143000	 0.329368000
 B	 2.422429000	 0.086563000	-0.755613000
 C	 1.736388000	-2.241859000	-3.437907000
 C	 3.137071000	-2.403502000	-3.455304000
 C	 3.591009000	-1.479396000	-2.518439000
 C	 0.055938000	 2.727611000	-1.619142000
 C	 1.141861000	 3.569439000	-1.320039000
 C	 2.171986000	 2.691691000	-0.989470000
 C	-0.108645000	-1.727767000	 1.146918000
 C	 0.923089000	-1.851238000	 2.096200000
 C	 1.989501000	-1.158871000	 1.527487000
 H	 3.505585000	 0.314511000	-0.343051000
 N	-1.875866000	-0.554299000	-3.078302000
 S	-3.522742000	-0.329307000	-3.156764000
 O	-4.065166000	-1.380013000	-4.041165000
 O	-3.821408000	 1.078188000	-3.488874000
 C	-4.087545000	-0.634925000	-1.488694000
 C	-4.699954000	-1.849847000	-1.186116000
 C	-3.960875000	 0.374382000	-0.526727000
 C	-5.200609000	-2.050693000	 0.102005000
 H	-4.798324000	-2.615315000	-1.948037000
 C	-4.459834000	 0.153169000	 0.751735000
 H	-3.494643000	 1.319251000	-0.782438000
 C	-5.092295000	-1.057383000	 1.085409000
 H	-5.692255000	-2.989785000	 0.340449000
 H	-4.367745000	 0.932762000	 1.503252000
 C	-5.625290000	-1.274219000	 2.478579000
 H	-4.811843000	-1.259511000	 3.214070000
 H	-6.323578000	-0.478144000	 2.760280000
 H	-6.144943000	-2.232013000	 2.567509000
 Br	-1.857457000	-2.415654000	 1.232724000
 Br	-1.666267000	 3.211248000	-2.193730000
 Br	 0.447203000	-3.180163000	-4.445651000
 Br	 4.160538000	-3.561456000	-4.531103000
 Br	 5.369455000	-1.115697000	-2.022085000
 Br	 3.712523000	-0.914226000	 2.245517000
 Br	 0.870795000	-2.741882000	 3.754245000
 Br	 1.206816000	 5.447878000	-1.400155000
 Br	 3.935158000	 3.130547000	-0.505210000
 H	-1.425072000	-0.337427000	-4.299991000
 Si	-0.794790000	 0.392089000	-5.854157000
 C	-2.007865000	 1.801076000	-6.128896000
 C	-0.802075000	-0.879751000	-7.238105000
 C	 0.915579000	 0.992012000	-5.389165000
 H	-2.988808000	 1.408057000	-6.413232000
 H	-2.143325000	 2.393030000	-5.220371000
 H	-1.654003000	 2.460798000	-6.931255000
 H	-0.001657000	-1.616685000	-7.131189000
 H	-1.756942000	-1.415486000	-7.266948000
 H	-0.672243000	-0.373379000	-8.203582000
 C	 1.094572000	 2.257194000	-4.792527000
 C	 2.058165000	 0.189274000	-5.583318000
 C	 2.359699000	 2.699886000	-4.404682000
 H	 0.239080000	 2.908251000	-4.636414000
 C	 3.323188000	 0.626598000	-5.190324000
 H	 1.962548000	-0.788814000	-6.046295000
 C	 3.476610000	 1.881781000	-4.594971000
 H	 2.474861000	 3.682405000	-3.957148000
 H	 4.189494000	-0.008462000	-5.351015000
 H	 4.461135000	 2.222227000	-4.287274000

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

-Cu 0
def2


