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

Cat_NH_d_v1_SP

0 2
 N	 2.026988000	-0.122927000	 0.255877000
 N	 1.676246000	 1.200279000	 0.232566000
 N	-0.153927000	-1.142890000	 0.971232000
 N	-0.716280000	 0.076490000	 1.219624000
 N	 0.478579000	-1.044974000	-1.519470000
 N	 0.119947000	 0.189583000	-1.972383000
 C	 2.717899000	 1.886043000	 0.700030000
 C	 3.778557000	 1.022823000	 1.034579000
 C	 3.288385000	-0.245199000	 0.736495000
 C	-1.375487000	-0.030417000	 2.365335000
 C	-1.285709000	-1.340868000	 2.883300000
 C	-0.489008000	-2.010629000	 1.961591000
 C	-0.129649000	 0.080878000	-3.278205000
 C	 0.043939000	-1.249253000	-3.700643000
 C	 0.433367000	-1.926801000	-2.545254000
 B	 0.991583000	-1.242291000	-0.066661000
 H	 1.510583000	-2.300328000	 0.015544000
 N	-1.748257000	 2.758229000	-0.924996000
 S	-3.386539000	 2.459269000	-1.172402000
 O	-4.149945000	 3.261880000	-0.200083000
 O	-3.679263000	 2.634168000	-2.607783000
 C	-3.547511000	 0.733416000	-0.758478000
 C	-3.078979000	-0.227994000	-1.660110000
 C	-4.118492000	 0.366874000	 0.457074000
 C	-3.114760000	-1.568275000	-1.295824000
 H	-2.696801000	 0.072077000	-2.627202000
 C	-4.159738000	-0.984612000	 0.801057000
 H	-4.505747000	 1.126336000	 1.124948000
 C	-3.636381000	-1.965474000	-0.051612000
 H	-2.736849000	-2.318952000	-1.984329000
 H	-4.591114000	-1.277723000	 1.753628000
 Cu	-0.301495000	 1.589506000	-0.521424000
 C	-3.633498000	-3.419529000	 0.342022000
 H	-3.952599000	-3.556659000	 1.378484000
 H	-4.305264000	-4.001399000	-0.300178000
 H	-2.632818000	-3.851051000	 0.232531000
 Br	 4.176231000	-1.891399000	 0.944458000
 Br	 5.469056000	 1.476645000	 1.726954000
 Br	 2.691360000	 3.764300000	 0.887552000
 Br	-0.197602000	-1.955353000	-5.427155000
 Br	-0.657524000	 1.561404000	-4.309861000
 Br	 0.832940000	-3.754773000	-2.366381000
 Br	 0.057178000	-3.811354000	 1.999259000
 Br	-2.073058000	-2.030490000	 4.448397000
 Br	-2.223956000	 1.455493000	 3.159340000
 H	-1.533570000	 3.582376000	-1.498167000

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

-Cu 0
def2

