%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_77

0 1
 C	 0.509390000	 3.315380000	 0.812400000
 H	 1.582120000	 3.213000000	 0.993600000
 N	 0.201460000	 2.648990000	-0.480840000
 O	-0.393390000	 4.781580000	-0.828940000
 Cu	 0.155660000	 0.598340000	-0.618220000
 C	 0.130710000	 4.793150000	 0.533460000
 H	-0.653710000	 5.178820000	 1.187130000
 H	 0.990440000	 5.465710000	 0.553170000
 N	-0.712530000	 0.822170000	-2.471760000
 O	-1.158400000	 1.753010000	-4.459850000
 C	-0.294210000	 3.517810000	-1.281700000
 C	-0.762110000	 3.342060000	-2.712850000
 C	-0.857130000	 1.894810000	-3.156280000
 C	-1.225740000	 0.321650000	-4.733070000
 H	-0.495780000	 0.101340000	-5.513240000
 H	-2.230080000	 0.099640000	-5.099470000
 C	-0.915700000	-0.345380000	-3.373030000
 H	-1.788090000	-0.894730000	-3.003850000
 C	 0.568680000	-0.802590000	 0.535880000
 C	 0.811370000	-1.731840000	 1.332890000
 C	 1.020790000	-2.804660000	 2.194320000
 C	-0.109240000	-3.295420000	 3.011570000
 C	 2.424000000	-2.998680000	 2.656730000
 O	 3.410770000	-2.648520000	 1.721750000
 H	 2.607940000	-4.048980000	 2.847350000
 H	 2.602160000	-2.536410000	 3.613830000
 O	 2.672130000	-4.519850000	 0.710140000
 C	 3.599400000	-3.637760000	 0.707790000
 O	 4.599460000	-3.484550000	 0.021360000
 C	 0.025410000	-4.393540000	 3.878210000
 C	-2.268520000	-4.157640000	 4.612640000
 C	-1.023780000	-4.791570000	 4.721570000
 C	-1.309690000	-2.549420000	 3.085230000
 C	-2.367520000	-2.963040000	 3.891770000
 H	-1.398880000	-1.623890000	 2.528280000
 H	 0.978340000	-4.901510000	 3.998590000
 H	-0.891410000	-5.614360000	 5.420860000
 H	-3.101760000	-4.492220000	 5.228580000
 H	-3.271250000	-2.359790000	 3.958070000
 C	-0.249310000	 2.640470000	 1.939250000
 C	 0.435190000	 1.949680000	 2.945320000
 C	-1.651520000	 2.627920000	 1.936640000
 C	-0.263500000	 1.250070000	 3.934000000
 H	 1.521270000	 1.947870000	 2.946480000
 C	-2.353680000	 1.965310000	 2.942490000
 H	-2.196620000	 3.139100000	 1.145870000
 C	-1.661250000	 1.263700000	 3.936380000
 H	 0.279210000	 0.703380000	 4.700050000
 H	-3.441390000	 1.997160000	 2.954940000
 H	-2.209530000	 0.721850000	 4.703340000
 C	 0.301000000	-1.245260000	-3.331080000
 C	 0.217540000	-2.512760000	-2.745250000
 C	 1.548770000	-0.776930000	-3.765240000
 C	 1.370970000	-3.280030000	-2.529080000
 H	-0.735320000	-2.856860000	-2.348360000
 C	 2.684190000	-1.577670000	-3.644030000
 H	 1.632090000	 0.208890000	-4.210550000
 C	 2.599340000	-2.829360000	-3.021570000
 H	 1.339170000	-4.188800000	-1.925170000
 H	 3.640160000	-1.224220000	-4.026730000
 H	 3.499070000	-3.400940000	-2.805330000
 C	-2.172010000	 3.975250000	-2.864380000
 H	-2.514980000	 3.866190000	-3.896070000
 H	-2.892400000	 3.484780000	-2.201360000
 H	-2.133260000	 5.038100000	-2.615740000
 C	 0.253000000	 4.079060000	-3.628430000
 H	 1.244930000	 3.621190000	-3.557280000
 H	-0.081680000	 4.035120000	-4.667740000
 H	 0.329240000	 5.126640000	-3.325450000

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


