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

rigid_step_007_SP

0 3
 Cu	-0.383025000	-0.260020000	-1.787354000
 N	 1.464780000	-1.057002000	-2.436895000
 N	 2.595223000	-0.606052000	-1.823891000
 N	 0.456675000	 1.651772000	-1.460456000
 N	 1.771577000	 1.687822000	-1.105664000
 N	 0.370162000	-0.704569000	 0.224294000
 N	 1.637220000	-0.270611000	 0.484943000
 B	 2.487728000	 0.387517000	-0.640371000
 C	 1.834230000	-1.984098000	-3.315662000
 C	 3.231872000	-2.153470000	-3.300982000
 C	 3.671079000	-1.252077000	-2.333986000
 C	 0.067645000	 2.906120000	-1.680333000
 C	 1.143167000	 3.795825000	-1.490752000
 C	 2.206098000	 2.970363000	-1.124307000
 C	-0.116498000	-1.203655000	 1.354397000
 C	 0.830965000	-1.106574000	 2.392329000
 C	 1.932444000	-0.504739000	 1.787141000
 H	 3.565773000	 0.649835000	-0.233149000
 N	-2.013953000	-0.426771000	-2.573413000
 S	-3.616916000	-0.414291000	-3.033336000
 O	-3.801292000	-1.474913000	-4.036755000
 O	-4.017269000	 0.963190000	-3.358317000
 C	-4.347000000	-0.902344000	-1.488718000
 C	-4.515978000	-2.262215000	-1.212863000
 C	-4.685545000	 0.084371000	-0.552649000
 C	-5.046472000	-2.633846000	 0.020851000
 H	-4.244933000	-3.009884000	-1.950380000
 C	-5.212044000	-0.308732000	 0.670963000
 H	-4.547217000	 1.133909000	-0.788244000
 C	-5.398923000	-1.669142000	 0.979030000
 H	-5.191582000	-3.687092000	 0.243114000
 H	-5.483677000	 0.446355000	 1.403240000
 C	-5.972540000	-2.068948000	 2.312937000
 H	-5.431584000	-1.584531000	 3.133279000
 H	-7.020019000	-1.754190000	 2.392257000
 H	-5.932326000	-3.150848000	 2.463174000
 Br	-1.868233000	-1.900127000	 1.408742000
 Br	-1.706218000	 3.292196000	-2.173221000
 Br	 0.560661000	-2.898958000	-4.354150000
 Br	 4.268094000	-3.317722000	-4.353045000
 Br	 5.439592000	-0.913546000	-1.790921000
 Br	 3.584235000	-0.065876000	 2.577594000
 Br	 0.650567000	-1.659646000	 4.183415000
 Br	 1.147675000	 5.667065000	-1.694299000
 Br	 3.976275000	 3.473405000	-0.734202000
 H	-1.259429000	 0.477262000	-4.214871000
 Si	-0.764182000	 0.896231000	-5.573159000
 C	-1.333117000	 2.664118000	-5.890322000
 C	-1.479153000	-0.303215000	-6.834176000
 C	 1.119274000	 0.806553000	-5.523103000
 H	-2.415742000	 2.754597000	-5.749400000
 H	-0.845128000	 3.370390000	-5.211386000
 H	-1.095144000	 2.964777000	-6.917721000
 H	-1.179487000	-1.333971000	-6.618392000
 H	-2.573940000	-0.266443000	-6.811884000
 H	-1.156628000	-0.059301000	-7.852992000
 C	 1.848215000	 1.631657000	-4.644477000
 C	 1.845284000	-0.084308000	-6.334807000
 C	 3.240059000	 1.562035000	-4.566943000
 H	 1.327403000	 2.340252000	-4.007200000
 C	 3.239756000	-0.151123000	-6.271112000
 H	 1.320367000	-0.739313000	-7.025233000
 C	 3.939884000	 0.667816000	-5.382247000
 H	 3.777731000	 2.203265000	-3.873691000
 H	 3.778037000	-0.846168000	-6.909156000
 H	 5.023122000	 0.609033000	-5.323618000

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

-Cu 0
def2


