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

rigid_step_011_SP

0 3
 Cu	-0.471488000	-0.384121000	-1.872588000
 N	 1.437883000	-1.243130000	-2.564885000
 N	 2.565937000	-0.780768000	-1.957812000
 N	 0.410415000	 1.464028000	-1.480169000
 N	 1.713071000	 1.460694000	-1.074577000
 N	 0.312636000	-1.013168000	 0.071295000
 N	 1.590656000	-0.621746000	 0.351978000
 B	 2.435224000	 0.135191000	-0.713665000
 C	 1.810105000	-2.196290000	-3.408695000
 C	 3.208064000	-2.372601000	-3.383536000
 C	 3.644675000	-1.447688000	-2.438419000
 C	 0.041493000	 2.737140000	-1.614490000
 C	 1.109040000	 3.597903000	-1.302493000
 C	 2.151899000	 2.737220000	-0.965546000
 C	-0.116227000	-1.720762000	 1.111710000
 C	 0.877542000	-1.804102000	 2.106335000
 C	 1.947395000	-1.089428000	 1.572958000
 H	 3.507076000	 0.376319000	-0.279063000
 N	-1.907465000	-0.589601000	-3.023349000
 S	-3.554904000	-0.404633000	-3.198620000
 O	-4.044629000	-1.483702000	-4.074999000
 O	-3.844036000	 0.993020000	-3.569835000
 C	-4.137930000	-0.685882000	-1.536871000
 C	-4.737159000	-1.903673000	-1.215428000
 C	-4.009767000	 0.337048000	-0.588576000
 C	-5.231523000	-2.088819000	 0.076614000
 H	-4.830148000	-2.681234000	-1.965655000
 C	-4.501507000	 0.129852000	 0.693995000
 H	-3.546312000	 1.279291000	-0.857722000
 C	-5.123487000	-1.081125000	 1.046371000
 H	-5.716455000	-3.027142000	 0.330694000
 H	-4.410233000	 0.919248000	 1.435130000
 C	-5.645718000	-1.282517000	 2.445240000
 H	-4.824289000	-1.270306000	 3.171923000
 H	-6.332140000	-0.476305000	 2.727133000
 H	-6.173988000	-2.234208000	 2.546606000
 Br	-1.847319000	-2.461459000	 1.122804000
 Br	-1.690683000	 3.194037000	-2.185833000
 Br	 0.535369000	-3.115580000	-4.447052000
 Br	 4.247931000	-3.545206000	-4.426367000
 Br	 5.410865000	-1.097087000	-1.893030000
 Br	 3.632064000	-0.784277000	 2.357243000
 Br	 0.778880000	-2.672464000	 3.774755000
 Br	 1.138186000	 5.477923000	-1.370905000
 Br	 3.903898000	 3.203097000	-0.466446000
 H	-1.358767000	-0.297042000	-4.519407000
 Si	-0.812105000	 0.421116000	-5.822558000
 C	-1.955702000	 1.882496000	-6.106919000
 C	-0.848896000	-0.811923000	-7.240465000
 C	 0.928330000	 0.967747000	-5.377360000
 H	-2.969516000	 1.535310000	-6.327842000
 H	-2.014242000	 2.521615000	-5.222055000
 H	-1.603600000	 2.486358000	-6.952062000
 H	-0.161699000	-1.647838000	-7.083680000
 H	-1.857590000	-1.221638000	-7.362890000
 H	-0.569804000	-0.314089000	-8.177352000
 C	 1.151614000	 2.204702000	-4.740919000
 C	 2.046481000	 0.150360000	-5.633365000
 C	 2.435181000	 2.602289000	-4.362935000
 H	 0.316374000	 2.870550000	-4.543540000
 C	 3.331148000	 0.541620000	-5.252895000
 H	 1.917337000	-0.805884000	-6.132607000
 C	 3.527385000	 1.766427000	-4.609580000
 H	 2.584126000	 3.562915000	-3.879418000
 H	 4.178120000	-0.106561000	-5.458543000
 H	 4.526098000	 2.070699000	-4.309316000

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

-Cu 0
def2


