%nprocshared=8
%mem=20GB
#p opt=(modredundant,maxstep=2) b3lyp gen pseudo=read empiricaldispersion=gd3 nosymm scf=xqc scrf=(smd,solvent=dichloromethane) int=(grid=ultrafine)

rigid_step_016_re

0 3
 Cu	-0.708445000	-0.358189000	-1.527719000
 N	 1.259653000	-1.130265000	-2.446755000
 N	 2.379323000	-0.626343000	-1.855386000
 N	 0.123317000	 1.546718000	-1.322997000
 N	 1.452613000	 1.594369000	-1.015022000
 N	 0.189729000	-0.870665000	 0.308835000
 N	 1.474797000	-0.438549000	 0.489411000
 B	 2.243064000	 0.310216000	-0.636971000
 C	 1.668385000	-1.986557000	-3.375364000
 C	 3.076112000	-2.060827000	-3.412622000
 C	 3.483879000	-1.172155000	-2.422448000
 C	-0.276395000	 2.799778000	-1.549785000
 C	 0.800031000	 3.694445000	-1.405062000
 C	 1.877421000	 2.879389000	-1.062193000
 C	-0.159480000	-1.529946000	 1.415078000
 C	 0.897997000	-1.541383000	 2.342427000
 C	 1.915684000	-0.835088000	 1.706529000
 H	 3.313708000	 0.616730000	-0.244036000
 N	-1.918770000	-0.615547000	-2.945914000
 S	-3.571007000	-0.484383000	-3.110261000
 O	-4.001310000	-1.579489000	-4.002403000
 O	-3.953404000	 0.893240000	-3.478438000
 C	-4.170000000	-0.816523000	-1.459264000
 C	-4.603495000	-2.101646000	-1.136470000
 C	-4.238787000	 0.227110000	-0.530303000
 C	-5.115116000	-2.340238000	 0.140288000
 H	-4.553422000	-2.895964000	-1.873318000
 C	-4.746531000	-0.031036000	 0.738389000
 H	-3.913268000	 1.224005000	-0.802925000
 C	-5.198058000	-1.314026000	 1.092274000
 H	-5.462123000	-3.337550000	 0.395967000
 H	-4.801729000	 0.774827000	 1.465472000
 C	-5.759321000	-1.567845000	 2.468380000
 H	-5.078670000	-1.202491000	 3.245375000
 H	-6.710812000	-1.039651000	 2.603668000
 H	-5.938706000	-2.632589000	 2.640952000
 Br	-1.869977000	-2.289082000	 1.619925000
 Br	-2.055004000	 3.203021000	-2.000686000
 Br	 0.438671000	-2.941575000	-4.438751000
 Br	 4.155740000	-3.117610000	-4.533333000
 Br	 5.241455000	-0.741475000	-1.907570000
 Br	 3.635685000	-0.461110000	 2.371874000
 Br	 0.929552000	-2.328363000	 4.051938000
 Br	 0.786427000	 5.563399000	-1.624440000
 Br	 3.649258000	 3.409490000	-0.719348000
 H	-1.485840000	-0.451659000	-3.965926000
 Si	-0.624234000	 0.597745000	-5.826238000
 C	-1.524345000	 2.249602000	-5.669372000
 C	-1.078437000	-0.336612000	-7.401496000
 C	 1.226753000	 0.772397000	-5.593230000
 H	-2.579013000	 2.099775000	-5.420299000
 H	-1.079819000	 2.868204000	-4.885018000
 H	-1.461349000	 2.802863000	-6.616048000
 H	-0.671517000	-1.352691000	-7.408551000
 H	-2.167673000	-0.412445000	-7.491234000
 H	-0.703719000	 0.186177000	-8.291369000
 C	 1.755150000	 1.631482000	-4.605457000
 C	 2.139084000	 0.027343000	-6.369327000
 C	 3.130775000	 1.750836000	-4.412236000
 H	 1.086120000	 2.212617000	-3.976982000
 C	 3.516840000	 0.151708000	-6.182983000
 H	 1.772440000	-0.651680000	-7.134725000
 C	 4.016977000	 1.013287000	-5.203621000
 H	 3.514598000	 2.417733000	-3.645907000
 H	 4.199919000	-0.426147000	-6.798636000
 H	 5.088650000	 1.106624000	-5.054185000

B 19 46 F

-Cu 0
LANL2DZ
****
-Br 0
LANL2DZ
P 1 1.000
0.03760 1.000
D 1 1.000
0.43400 1.000
****
-C -N -H -B -O -S -Si 0
6-31G(d,p)
****

-Cu -Br 0
LANL2DZ


