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

rigid_step_016_re_SP

0 3
 Cu	-0.710348000	-0.370785000	-1.530658000
 N	 1.247320000	-1.166056000	-2.460802000
 N	 2.376108000	-0.672883000	-1.877296000
 N	 0.158885000	 1.515449000	-1.339138000
 N	 1.483438000	 1.550922000	-1.013442000
 N	 0.192164000	-0.901420000	 0.300348000
 N	 1.486070000	-0.493013000	 0.474819000
 B	 2.258837000	 0.255010000	-0.648994000
 C	 1.641020000	-2.019787000	-3.397833000
 C	 3.047813000	-2.103184000	-3.449704000
 C	 3.471394000	-1.222786000	-2.458711000
 C	-0.226548000	 2.771039000	-1.573169000
 C	 0.855353000	 3.656342000	-1.413363000
 C	 1.920236000	 2.831911000	-1.053332000
 C	-0.157934000	-1.568700000	 1.401603000
 C	 0.906758000	-1.607957000	 2.319874000
 C	 1.930544000	-0.911214000	 1.683355000
 H	 3.335422000	 0.544656000	-0.259466000
 N	-1.931652000	-0.595580000	-2.944737000
 S	-3.583554000	-0.456856000	-3.103955000
 O	-4.020941000	-1.551327000	-3.993447000
 O	-3.963484000	 0.921350000	-3.472543000
 C	-4.176221000	-0.784618000	-1.450032000
 C	-4.623099000	-2.065107000	-1.127326000
 C	-4.225449000	 0.257793000	-0.518252000
 C	-5.127863000	-2.300825000	 0.152637000
 H	-4.587921000	-2.857968000	-1.866606000
 C	-4.726395000	 0.002193000	 0.753761000
 H	-3.889763000	 1.251684000	-0.790754000
 C	-5.190361000	-1.276354000	 1.107957000
 H	-5.484869000	-3.294553000	 0.408594000
 H	-4.766006000	 0.806557000	 1.483504000
 C	-5.742544000	-1.527997000	 2.488106000
 H	-5.052672000	-1.169699000	 3.260188000
 H	-6.688747000	-0.992658000	 2.632041000
 H	-5.928913000	-2.591657000	 2.660149000
 Br	-1.876564000	-2.307691000	 1.610627000
 Br	-1.992311000	 3.177772000	-2.064998000
 Br	 0.392140000	-2.953595000	-4.458170000
 Br	 4.109945000	-3.156208000	-4.591132000
 Br	 5.237007000	-0.806310000	-1.960325000
 Br	 3.662775000	-0.575372000	 2.337292000
 Br	 0.940115000	-2.414440000	 4.020246000
 Br	 0.864507000	 5.523139000	-1.647643000
 Br	 3.690145000	 3.346387000	-0.679014000
 H	-1.498975000	-0.429448000	-3.964493000
 Si	-0.630916000	 0.579524000	-5.837985000
 C	-1.594195000	 2.201788000	-5.774000000
 C	-1.005519000	-0.438271000	-7.382513000
 C	 1.206531000	 0.827031000	-5.565370000
 H	-2.649112000	 2.022059000	-5.545961000
 H	-1.197273000	 2.870731000	-5.005564000
 H	-1.526700000	 2.717569000	-6.741249000
 H	-0.515722000	-1.416479000	-7.350752000
 H	-2.084154000	-0.606707000	-7.473503000
 H	-0.667865000	 0.082448000	-8.288283000
 C	 1.680483000	 1.753816000	-4.611777000
 C	 2.163550000	 0.072622000	-6.275979000
 C	 3.045589000	 1.928012000	-4.388845000
 H	 0.977882000	 2.348706000	-4.035639000
 C	 3.531001000	 0.249420000	-6.058172000
 H	 1.840446000	-0.655711000	-7.014965000
 C	 3.976633000	 1.176884000	-5.113246000
 H	 3.385900000	 2.650938000	-3.653849000
 H	 4.248438000	-0.338393000	-6.623105000
 H	 5.040172000	 1.313596000	-4.940852000

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

-Cu 0
def2


