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

rigid_step_000_SP

0 1
 Cu	-0.569674000	-0.419752000	-1.827114000
 N	 1.280268000	-1.076527000	-2.600530000
 N	 2.412667000	-0.609560000	-2.002011000
 N	 0.209784000	 1.542197000	-1.624228000
 N	 1.518583000	 1.650971000	-1.261037000
 N	 0.282310000	-0.785909000	 0.125040000
 N	 1.537454000	-0.299679000	 0.340112000
 B	 2.312536000	 0.388512000	-0.821095000
 C	 1.654391000	-1.964924000	-3.516551000
 C	 3.055259000	-2.102773000	-3.532358000
 C	 3.492732000	-1.216230000	-2.550361000
 C	-0.246134000	 2.770563000	-1.854084000
 C	 0.776978000	 3.719913000	-1.659225000
 C	 1.880417000	 2.956659000	-1.277836000
 C	-0.143526000	-1.306182000	 1.271301000
 C	 0.836594000	-1.169802000	 2.273273000
 C	 1.889282000	-0.521355000	 1.629208000
 H	 3.393321000	 0.700238000	-0.459009000
 N	-2.247542000	-0.802186000	-2.386369000
 S	-3.847340000	-0.881969000	-2.836262000
 O	-4.012142000	-2.064068000	-3.695635000
 O	-4.240268000	 0.443448000	-3.338889000
 C	-4.577503000	-1.176196000	-1.249176000
 C	-4.745996000	-2.493474000	-0.808754000
 C	-4.891204000	-0.082033000	-0.431007000
 C	-5.250684000	-2.710701000	 0.470677000
 H	-4.491172000	-3.325664000	-1.456008000
 C	-5.393805000	-0.322405000	 0.841213000
 H	-4.752041000	 0.930822000	-0.792905000
 C	-5.580487000	-1.634802000	 1.313030000
 H	-5.395751000	-3.728670000	 0.820559000
 H	-5.647618000	 0.516353000	 1.483019000
 C	-6.146626000	-1.871730000	 2.687684000
 H	-5.698865000	-1.193646000	 3.421450000
 H	-7.227391000	-1.682283000	 2.691996000
 H	-5.986614000	-2.901233000	 3.018801000
 Br	-1.859841000	-2.076350000	 1.389839000
 Br	-2.040403000	 3.049992000	-2.339537000
 Br	 0.382947000	-2.850590000	-4.583489000
 Br	 4.094574000	-3.235718000	-4.614458000
 Br	 5.261731000	-0.868930000	-2.017852000
 Br	 3.547991000	-0.009508000	 2.356685000
 Br	 0.747338000	-1.732346000	 4.067959000
 Br	 0.678096000	 5.587602000	-1.872703000
 Br	 3.613643000	 3.561340000	-0.866781000
 H	-0.886727000	 0.608489000	-4.272454000
 Si	-0.359404000	 1.076819000	-5.581661000
 C	-0.800706000	 2.898477000	-5.800344000
 C	-1.122206000	 0.036438000	-6.954021000
 C	 1.521219000	 0.906792000	-5.562931000
 H	-1.883414000	 3.056831000	-5.749147000
 H	-0.334028000	 3.518088000	-5.027386000
 H	-0.451565000	 3.262520000	-6.774153000
 H	-0.852504000	-1.020326000	-6.858646000
 H	-2.215859000	 0.102387000	-6.914067000
 H	-0.803695000	 0.379754000	-7.945019000
 C	 2.287499000	 1.672004000	-4.662422000
 C	 2.209959000	 0.050591000	-6.440372000
 C	 3.679705000	 1.579196000	-4.629066000
 H	 1.791945000	 2.356656000	-3.979706000
 C	 3.605001000	-0.039697000	-6.420252000
 H	 1.656414000	-0.555525000	-7.152939000
 C	 4.342645000	 0.721164000	-5.511377000
 H	 4.247182000	 2.175167000	-3.919545000
 H	 4.114165000	-0.707018000	-7.109718000
 H	 5.426164000	 0.646247000	-5.489045000

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

-Cu 0
def2


