%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_95

0 1
 C	 0.442570000	 3.302400000	 0.826470000
 H	 1.512900000	 3.214980000	 1.014910000
 N	 0.157270000	 2.625120000	-0.469640000
 O	-0.432210000	 4.757230000	-0.844170000
 Cu	 0.107410000	 0.591520000	-0.589520000
 C	 0.045110000	 4.771740000	 0.536880000
 H	-0.769020000	 5.141020000	 1.165790000
 H	 0.890070000	 5.462600000	 0.586650000
 N	-0.734430000	 0.788340000	-2.455560000
 O	-1.106640000	 1.700890000	-4.468540000
 C	-0.322740000	 3.491380000	-1.285150000
 C	-0.752150000	 3.304850000	-2.725630000
 C	-0.850120000	 1.857660000	-3.158080000
 C	-1.215880000	 0.267280000	-4.720930000
 H	-0.522080000	 0.014530000	-5.520340000
 H	-2.239510000	 0.067510000	-5.049250000
 C	-0.884310000	-0.390360000	-3.360470000
 H	-1.728490000	-0.980920000	-2.994180000
 C	 0.523840000	-0.816830000	 0.551290000
 C	 0.751150000	-1.759040000	 1.340940000
 C	 0.926110000	-2.794340000	 2.213640000
 C	-0.153000000	-3.176760000	 3.127760000
 C	 2.271440000	-3.454220000	 2.306460000
 O	 3.251770000	-2.895930000	 1.484760000
 H	 2.141780000	-4.514530000	 2.022340000
 H	 2.607680000	-3.447370000	 3.355330000
 O	 3.014530000	-4.783230000	 0.205570000
 C	 3.667810000	-3.721680000	 0.361980000
 O	 4.620540000	-3.229630000	-0.254550000
 C	-0.044530000	-4.319460000	 3.950930000
 C	-2.224720000	-3.871530000	 4.899560000
 C	-1.062950000	-4.648650000	 4.846300000
 C	-1.294660000	-2.351770000	 3.267040000
 C	-2.312550000	-2.695190000	 4.150280000
 H	-1.362160000	-1.440520000	 2.686240000
 H	 0.847460000	-4.938530000	 3.925750000
 H	-0.966960000	-5.532040000	 5.474860000
 H	-3.024480000	-4.138620000	 5.584800000
 H	-3.175960000	-2.048090000	 4.249180000
 C	-0.318630000	 2.622310000	 1.946260000
 C	 0.367460000	 1.951700000	 2.964980000
 C	-1.720830000	 2.582390000	 1.929710000
 C	-0.330790000	 1.254870000	 3.956140000
 H	 1.454830000	 1.965870000	 2.974680000
 C	-2.422000000	 1.899310000	 2.926960000
 H	-2.267060000	 3.077110000	 1.129380000
 C	-1.725530000	 1.229760000	 3.938730000
 H	 0.213990000	 0.729580000	 4.733380000
 H	-3.507490000	 1.886050000	 2.907370000
 H	-2.270400000	 0.688770000	 4.709990000
 C	 0.379740000	-1.218220000	-3.292050000
 C	 0.387960000	-2.421450000	-2.573810000
 C	 1.582940000	-0.724840000	-3.809850000
 C	 1.588080000	-3.101020000	-2.340880000
 H	-0.541680000	-2.795120000	-2.143810000
 C	 2.777040000	-1.424530000	-3.612310000
 H	 1.595990000	 0.216620000	-4.357840000
 C	 2.784720000	-2.605320000	-2.866110000
 H	 1.609410000	-3.985630000	-1.712670000
 H	 3.702010000	-1.038290000	-4.032530000
 H	 3.712440000	-3.107150000	-2.627770000
 C	-2.151280000	 3.953070000	-2.924560000
 H	-2.462080000	 3.838170000	-3.968170000
 H	-2.895790000	 3.478970000	-2.279830000
 H	-2.104900000	 5.019460000	-2.688100000
 C	 0.300270000	 4.023120000	-3.618290000
 H	 1.283400000	 3.552200000	-3.515850000
 H	-0.003610000	 3.970430000	-4.667600000
 H	 0.381830000	 5.072040000	-3.325270000

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


