%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_97

0 1
 C	 0.433130000	 3.303590000	 0.827430000
 H	 1.503780000	 3.218540000	 1.018050000
 N	 0.151300000	 2.624070000	-0.468240000
 O	-0.437130000	 4.754640000	-0.847430000
 Cu	 0.102030000	 0.590640000	-0.587280000
 C	 0.034380000	 4.772430000	 0.535620000
 H	-0.785410000	 5.138820000	 1.161010000
 H	 0.876320000	 5.465250000	 0.590230000
 N	-0.738260000	 0.784960000	-2.453860000
 O	-1.099790000	 1.696090000	-4.470830000
 C	-0.326790000	 3.489030000	-1.286680000
 C	-0.750240000	 3.301450000	-2.728610000
 C	-0.847810000	 1.853280000	-3.158060000
 C	-1.214030000	 0.261000000	-4.720030000
 H	-0.521410000	 0.005120000	-5.519700000
 H	-2.237920000	 0.063890000	-5.045730000
 C	-0.880270000	-0.394230000	-3.358060000
 H	-1.722600000	-0.989420000	-2.992940000
 C	 0.520570000	-0.814990000	 0.554890000
 C	 0.748370000	-1.758340000	 1.345580000
 C	 0.924590000	-2.786210000	 2.222160000
 C	-0.145920000	-3.159020000	 3.148150000
 C	 2.246260000	-3.500320000	 2.265980000
 O	 3.234870000	-2.928080000	 1.464010000
 H	 2.075820000	-4.539830000	 1.930240000
 H	 2.592080000	-3.551770000	 3.312240000
 O	 3.041110000	-4.805960000	 0.155920000
 C	 3.671030000	-3.736480000	 0.330670000
 O	 4.616880000	-3.216390000	-0.272800000
 C	-0.046610000	-4.315130000	 3.955610000
 C	-2.206450000	-3.840110000	 4.938200000
 C	-1.063390000	-4.643650000	 4.848320000
 C	-1.284360000	-2.331530000	 3.290530000
 C	-2.296480000	-2.666360000	 4.183660000
 H	-1.354680000	-1.422450000	 2.705040000
 H	 0.828860000	-4.954440000	 3.897340000
 H	-0.976960000	-5.539150000	 5.459950000
 H	-2.999730000	-4.102380000	 5.630780000
 H	-3.160050000	-2.018570000	 4.282080000
 C	-0.327180000	 2.621780000	 1.946880000
 C	 0.360100000	 1.955990000	 2.967370000
 C	-1.729260000	 2.578150000	 1.928560000
 C	-0.338190000	 1.259930000	 3.959530000
 H	 1.447610000	 1.971330000	 2.978120000
 C	-2.430840000	 1.891940000	 2.922870000
 H	-2.275290000	 3.071290000	 1.127060000
 C	-1.733230000	 1.229430000	 3.938500000
 H	 0.207170000	 0.739970000	 4.738880000
 H	-3.515940000	 1.871110000	 2.899680000
 H	-2.277510000	 0.688790000	 4.710600000
 C	 0.388270000	-1.216100000	-3.286140000
 C	 0.403680000	-2.410810000	-2.555190000
 C	 1.588620000	-0.721550000	-3.811980000
 C	 1.606120000	-3.083800000	-2.321420000
 H	-0.522790000	-2.786720000	-2.123130000
 C	 2.786840000	-1.408730000	-3.603710000
 H	 1.593970000	 0.214540000	-4.369190000
 C	 2.801590000	-2.582610000	-2.846550000
 H	 1.631830000	-3.968490000	-1.694250000
 H	 3.710370000	-1.015670000	-4.019760000
 H	 3.731940000	-3.078570000	-2.604260000
 C	-2.148300000	 3.950820000	-2.934260000
 H	-2.455230000	 3.834420000	-3.978650000
 H	-2.895690000	 3.477500000	-2.291370000
 H	-2.101120000	 5.017770000	-2.699270000
 C	 0.306200000	 4.016890000	-3.617930000
 H	 1.288530000	 3.544260000	-3.510890000
 H	 0.005570000	 3.963140000	-4.668160000
 H	 0.387080000	 5.066020000	-3.325400000

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


