%nprocshared=8
%mem=20GB
#p opt=(modredundant,maxstep=7) genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=(grid=UltraFine) empiricaldispersion=gd3 b3lyp

geom_51

0 1
 C	 0.644700000	 3.374330000	 0.751840000
 H	 1.717710000	 3.246230000	 0.909750000
 N	 0.289840000	 2.700160000	-0.526020000
 O	-0.321390000	 4.839250000	-0.852460000
 Cu	 0.211990000	 0.614190000	-0.642630000
 C	 0.293980000	 4.858430000	 0.467510000
 H	-0.427750000	 5.282580000	 1.166850000
 H	 1.180840000	 5.499550000	 0.415140000
 N	-0.679220000	 0.869200000	-2.491290000
 O	-1.258490000	 1.811310000	-4.441060000
 C	-0.243040000	 3.567980000	-1.305530000
 C	-0.784670000	 3.392600000	-2.710510000
 C	-0.876970000	 1.945350000	-3.156560000
 C	-1.231430000	 0.384870000	-4.749260000
 H	-0.427800000	 0.218740000	-5.469300000
 H	-2.192830000	 0.117910000	-5.189600000
 C	-0.970510000	-0.287400000	-3.379310000
 H	-1.885430000	-0.762700000	-3.000990000
 C	 0.655600000	-0.774390000	 0.546640000
 C	 0.926000000	-1.663150000	 1.363160000
 C	 1.221400000	-2.718950000	 2.301620000
 C	 0.049350000	-3.411280000	 2.964860000
 C	 2.357100000	-2.313790000	 3.241850000
 O	 3.579270000	-2.409240000	 2.510600000
 H	 2.458450000	-2.991470000	 4.081000000
 H	 2.257760000	-1.328990000	 3.655890000
 O	 2.271930000	-3.872240000	 1.484430000
 C	 3.503070000	-3.431490000	 1.605830000
 O	 4.471380000	-3.818940000	 1.000320000
 C	 0.248120000	-4.574270000	 3.720400000
 C	-2.107220000	-4.662700000	 4.263830000
 C	-0.821760000	-5.194960000	 4.376720000
 C	-1.242010000	-2.863720000	 2.894640000
 C	-2.307930000	-3.473940000	 3.556170000
 H	-1.406360000	-1.949700000	 2.333570000
 H	 1.238540000	-5.009500000	 3.797600000
 H	-0.659060000	-6.119360000	 4.923190000
 H	-2.978200000	-5.270060000	 4.577520000
 H	-3.300850000	-3.026400000	 3.505940000
 C	-0.101740000	 2.730320000	 1.899070000
 C	 0.583550000	 2.034380000	 2.898670000
 C	-1.508000000	 2.766560000	 1.935230000
 C	-0.109240000	 1.378610000	 3.926490000
 H	 1.665520000	 1.984900000	 2.871250000
 C	-2.202450000	 2.135790000	 2.967100000
 H	-2.050330000	 3.284630000	 1.151920000
 C	-1.508210000	 1.433570000	 3.963070000
 H	 0.433250000	 0.829870000	 4.683480000
 H	-3.288390000	 2.188590000	 3.001150000
 H	-2.051190000	 0.933340000	 4.752070000
 C	 0.155740000	-1.297870000	-3.365010000
 C	-0.098000000	-2.635210000	-3.032350000
 C	 1.472420000	-0.902250000	-3.640530000
 C	 0.953690000	-3.553890000	-2.942300000
 H	-1.104010000	-2.940990000	-2.778390000
 C	 2.517860000	-1.823660000	-3.586880000
 H	 1.677350000	 0.137670000	-3.884100000
 C	 2.260650000	-3.153290000	-3.246930000
 H	 0.770610000	-4.567470000	-2.572640000
 H	 3.532230000	-1.501140000	-3.797480000
 H	 3.081390000	-3.860550000	-3.132900000
 C	-2.207290000	 3.994820000	-2.780120000
 H	-2.607080000	 3.888960000	-3.789220000
 H	-2.880190000	 3.484440000	-2.075550000
 H	-2.178390000	 5.058880000	-2.519590000
 C	 0.163780000	 4.150490000	-3.680460000
 H	 1.166830000	 3.720700000	-3.663110000
 H	-0.226520000	 4.106970000	-4.694930000
 H	 0.232080000	 5.198800000	-3.369360000

D 3 5 21 23 F
D 20 22 23 21 F
B 21 27 F

-C -N -O -H -S -F 0
6-31g(d)
****
-Cu 0
LANL2DZ
****

-Cu 0
LANL2DZ


