%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_81

0 1
 C	 0.495820000	 3.311110000	 0.816160000
 H	 1.567160000	 3.209950000	 1.002160000
 N	 0.191620000	 2.643810000	-0.475180000
 O	-0.399730000	 4.774270000	-0.828210000
 Cu	 0.148870000	 0.595060000	-0.613490000
 C	 0.114120000	 4.787100000	 0.538150000
 H	-0.676730000	 5.169720000	 1.185230000
 H	 0.971760000	 5.463050000	 0.564900000
 N	-0.718990000	 0.814110000	-2.468560000
 O	-1.147560000	 1.744180000	-4.461390000
 C	-0.299580000	 3.511400000	-1.282620000
 C	-0.758330000	 3.333330000	-2.715350000
 C	-0.857090000	 1.887310000	-3.155320000
 C	-1.225780000	 0.312300000	-4.728570000
 H	-0.505470000	 0.083000000	-5.515760000
 H	-2.235860000	 0.094150000	-5.085310000
 C	-0.908780000	-0.352480000	-3.369460000
 H	-1.775960000	-0.912570000	-2.999960000
 C	 0.558280000	-0.810100000	 0.536800000
 C	 0.796120000	-1.739180000	 1.332260000
 C	 0.996760000	-2.807020000	 2.190860000
 C	-0.125520000	-3.275530000	 3.028460000
 C	 2.403550000	-3.097550000	 2.583860000
 O	 3.378980000	-2.693630000	 1.664900000
 H	 2.535910000	-4.169200000	 2.677370000
 H	 2.620970000	-2.721390000	 3.573090000
 O	 2.746700000	-4.584980000	 0.599300000
 C	 3.619860000	-3.653610000	 0.621040000
 O	 4.611930000	-3.422590000	-0.056830000
 C	 0.008400000	-4.371970000	 3.900100000
 C	-2.272280000	-4.095540000	 4.664270000
 C	-1.036430000	-4.750160000	 4.759730000
 C	-1.311730000	-2.509680000	 3.117620000
 C	-2.365790000	-2.903760000	 3.939060000
 H	-1.392580000	-1.585630000	 2.557030000
 H	 0.957850000	-4.885340000	 4.019100000
 H	-0.907200000	-5.576530000	 5.453300000
 H	-3.103190000	-4.418510000	 5.292310000
 H	-3.258100000	-2.289610000	 4.012590000
 C	-0.266210000	 2.635440000	 1.943320000
 C	 0.418840000	 1.947610000	 2.951710000
 C	-1.667860000	 2.614880000	 1.936460000
 C	-0.280210000	 1.246420000	 3.938370000
 H	 1.506880000	 1.948990000	 2.954210000
 C	-2.370050000	 1.949700000	 2.939080000
 H	-2.212150000	 3.124180000	 1.144640000
 C	-1.676620000	 1.251290000	 3.933300000
 H	 0.262940000	 0.701100000	 4.707200000
 H	-3.456750000	 1.974270000	 2.945520000
 H	-2.224590000	 0.708100000	 4.701200000
 C	 0.317440000	-1.240030000	-3.324980000
 C	 0.255270000	-2.495580000	-2.709930000
 C	 1.556780000	-0.763460000	-3.779370000
 C	 1.420010000	-3.241930000	-2.485280000
 H	-0.692600000	-2.841330000	-2.300120000
 C	 2.703110000	-1.544430000	-3.644650000
 H	 1.620960000	 0.210800000	-4.247480000
 C	 2.637430000	-2.781800000	-2.993330000
 H	 1.400980000	-4.145510000	-1.872730000
 H	 3.649340000	-1.189870000	-4.044530000
 H	 3.547960000	-3.338290000	-2.771110000
 C	-2.165000000	 3.973690000	-2.876200000
 H	-2.504100000	 3.860590000	-3.908380000
 H	-2.889740000	 3.485270000	-2.217630000
 H	-2.126470000	 5.037360000	-2.630960000
 C	 0.262570000	 4.064190000	-3.623690000
 H	 1.253730000	 3.606760000	-3.547670000
 H	-0.065770000	 4.020510000	-4.666760000
 H	 0.341910000	 5.113800000	-3.323880000

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


