%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_63

0 1
 C	 0.586080000	 3.348460000	 0.776970000
 H	 1.659990000	 3.232270000	 0.943160000
 N	 0.249230000	 2.680320000	-0.508070000
 O	-0.359040000	 4.814150000	-0.839930000
 Cu	 0.190960000	 0.609510000	-0.636510000
 C	 0.222080000	 4.830350000	 0.498390000
 H	-0.526440000	 5.237770000	 1.179730000
 H	 1.094540000	 5.486790000	 0.475290000
 N	-0.690640000	 0.851190000	-2.487740000
 O	-1.214920000	 1.789570000	-4.453840000
 C	-0.268400000	 3.548340000	-1.294030000
 C	-0.778030000	 3.372360000	-2.710740000
 C	-0.868410000	 1.926310000	-3.159810000
 C	-1.221700000	 0.361670000	-4.747080000
 H	-0.447410000	 0.174820000	-5.493690000
 H	-2.199630000	 0.110810000	-5.161050000
 C	-0.942840000	-0.310160000	-3.382470000
 H	-1.841010000	-0.815140000	-3.010710000
 C	 0.611070000	-0.782510000	 0.540980000
 C	 0.870050000	-1.690030000	 1.344160000
 C	 1.134750000	-2.763800000	 2.237530000
 C	-0.019550000	-3.367950000	 2.974400000
 C	 2.425990000	-2.572760000	 2.993770000
 O	 3.532610000	-2.487120000	 2.110730000
 H	 2.664130000	-3.420260000	 3.606780000
 H	 2.417790000	-1.755970000	 3.680550000
 O	 2.382600000	-4.153950000	 1.193080000
 C	 3.524420000	-3.545270000	 1.205910000
 O	 4.511730000	-3.745280000	 0.539360000
 C	 0.142970000	-4.496980000	 3.786700000
 C	-2.187680000	-4.433470000	 4.432240000
 C	-0.921860000	-5.013830000	 4.538690000
 C	-1.278690000	-2.734090000	 2.971540000
 C	-2.345190000	-3.251050000	 3.706620000
 H	-1.414110000	-1.812920000	 2.415360000
 H	 1.111050000	-4.986320000	 3.866670000
 H	-0.794450000	-5.929280000	 5.114950000
 H	-3.068750000	-4.956780000	 4.833740000
 H	-3.300400000	-2.728100000	 3.720590000
 C	-0.165740000	 2.689550000	 1.917700000
 C	 0.522750000	 1.993070000	 2.916540000
 C	-1.567800000	 2.703700000	 1.938250000
 C	-0.170510000	 1.314720000	 3.923740000
 H	 1.608250000	 1.966660000	 2.896940000
 C	-2.264060000	 2.062760000	 2.962830000
 H	-2.115940000	 3.219140000	 1.152060000
 C	-1.567200000	 1.358850000	 3.952360000
 H	 0.377300000	 0.762900000	 4.682140000
 H	-3.350100000	 2.115680000	 2.994630000
 H	-2.112230000	 0.835260000	 4.734150000
 C	 0.223040000	-1.275210000	-3.356360000
 C	 0.040430000	-2.591250000	-2.921110000
 C	 1.513170000	-0.843020000	-3.692570000
 C	 1.136150000	-3.450850000	-2.759550000
 H	-0.946290000	-2.916190000	-2.599800000
 C	 2.595730000	-1.719290000	-3.614310000
 H	 1.670780000	 0.179190000	-4.019840000
 C	 2.409930000	-3.027370000	-3.150220000
 H	 1.021570000	-4.414730000	-2.257650000
 H	 3.591010000	-1.375860000	-3.887870000
 H	 3.267000000	-3.674200000	-2.973870000
 C	-2.201610000	 3.984550000	-2.811630000
 H	-2.576920000	 3.876220000	-3.832200000
 H	-2.891630000	 3.479420000	-2.127200000
 H	-2.170050000	 5.046300000	-2.557080000
 C	 0.194340000	 4.129630000	-3.656470000
 H	 1.195290000	 3.686760000	-3.620410000
 H	-0.173600000	 4.085050000	-4.683900000
 H	 0.264020000	 5.176880000	-3.351480000

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


