%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_83

0 1
 C	 0.488450000	 3.308650000	 0.818340000
 H	 1.560510000	 3.209770000	 1.004090000
 N	 0.187680000	 2.641050000	-0.474570000
 O	-0.402940000	 4.771620000	-0.829580000
 Cu	 0.143300000	 0.594190000	-0.609730000
 C	 0.105110000	 4.784800000	 0.538800000
 H	-0.688850000	 5.164970000	 1.183260000
 H	 0.961210000	 5.461980000	 0.568560000
 N	-0.720740000	 0.811100000	-2.466260000
 O	-1.143580000	 1.738500000	-4.462140000
 C	-0.302410000	 3.508170000	-1.281260000
 C	-0.757630000	 3.329870000	-2.715990000
 C	-0.856120000	 1.882960000	-3.155490000
 C	-1.226460000	 0.306590000	-4.727550000
 H	-0.509860000	 0.074830000	-5.516080000
 H	-2.238030000	 0.091860000	-5.079390000
 C	-0.906980000	-0.357970000	-3.367620000
 H	-1.770160000	-0.921750000	-2.999080000
 C	 0.555340000	-0.808890000	 0.540080000
 C	 0.791910000	-1.741970000	 1.334760000
 C	 0.985930000	-2.807220000	 2.193180000
 C	-0.132620000	-3.264160000	 3.038860000
 C	 2.391690000	-3.143990000	 2.549700000
 O	 3.364080000	-2.718280000	 1.638380000
 H	 2.495050000	-4.225780000	 2.594990000
 H	 2.628850000	-2.812470000	 3.553300000
 O	 2.781220000	-4.613240000	 0.545160000
 C	 3.627580000	-3.660230000	 0.582120000
 O	 4.616270000	-3.391870000	-0.090850000
 C	-0.000580000	-4.364090000	 3.908120000
 C	-2.272810000	-4.067820000	 4.690850000
 C	-1.041400000	-4.732550000	 4.773610000
 C	-1.312340000	-2.488720000	 3.135290000
 C	-2.362780000	-2.876050000	 3.963130000
 H	-1.389910000	-1.565700000	 2.574050000
 H	 0.945140000	-4.885060000	 4.016680000
 H	-0.915090000	-5.561500000	 5.466080000
 H	-3.100610000	-4.383270000	 5.323990000
 H	-3.250670000	-2.255660000	 4.041530000
 C	-0.272640000	 2.632100000	 1.943730000
 C	 0.412600000	 1.945570000	 2.953370000
 C	-1.674170000	 2.610060000	 1.935240000
 C	-0.287580000	 1.245160000	 3.940590000
 H	 1.499240000	 1.948700000	 2.957490000
 C	-2.377060000	 1.943590000	 2.937480000
 H	-2.218740000	 3.118720000	 1.143520000
 C	-1.683740000	 1.248540000	 3.935090000
 H	 0.255670000	 0.702160000	 4.709220000
 H	-3.464150000	 1.963780000	 2.941230000
 H	-2.231910000	 0.703790000	 4.700980000
 C	 0.324800000	-1.237100000	-3.321100000
 C	 0.273450000	-2.486310000	-2.692470000
 C	 1.559460000	-0.758430000	-3.784380000
 C	 1.443140000	-3.223760000	-2.466110000
 H	-0.670570000	-2.836260000	-2.278200000
 C	 2.711900000	-1.528970000	-3.643250000
 H	 1.617230000	 0.212390000	-4.263320000
 C	 2.657690000	-2.760110000	-2.978490000
 H	 1.431200000	-4.124910000	-1.851960000
 H	 3.655660000	-1.172070000	-4.049540000
 H	 3.570830000	-3.308850000	-2.754870000
 C	-2.162810000	 3.970520000	-2.881630000
 H	-2.497820000	 3.858540000	-3.915470000
 H	-2.891480000	 3.484600000	-2.225460000
 H	-2.122790000	 5.034560000	-2.637520000
 C	 0.268580000	 4.059320000	-3.623170000
 H	 1.258000000	 3.599370000	-3.542960000
 H	-0.057250000	 4.014190000	-4.665970000
 H	 0.346560000	 5.108400000	-3.323400000

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


