%nprocshared=8
%mem=20GB
#p genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=grid=UltraFine empiricaldispersion=gd3 b3lyp

geom_08_SP

0 1
 C	 1.249475000	 3.544968000	 0.334819000
 H	 2.321835000	 3.354362000	 0.225070000
 N	 0.557120000	 2.804993000	-0.754522000
 O	 0.278431000	 4.969258000	-1.294913000
 Cu	 0.046717000	 0.763928000	-0.552221000
 C	 0.917881000	 5.024409000	 0.014062000
 H	 0.204784000	 5.468580000	 0.713922000
 H	 1.798909000	 5.662367000	-0.069003000
 N	-0.970969000	 0.978791000	-2.343725000
 O	-1.550886000	 1.777449000	-4.361476000
 C	 0.081869000	 3.662886000	-1.577219000
 C	-0.654982000	 3.434249000	-2.881380000
 C	-1.027623000	 1.986820000	-3.133991000
 C	-1.760553000	 0.340337000	-4.482324000
 H	-0.994550000	-0.052514000	-5.157902000
 H	-2.751611000	 0.176248000	-4.906592000
 C	-1.601084000	-0.177608000	-3.033553000
 H	-2.581249000	-0.330526000	-2.568272000
 C	 0.310841000	-0.499403000	 0.840165000
 C	 0.455114000	-1.278489000	 1.781669000
 C	 0.578696000	-2.198882000	 2.899003000
 C	 0.440293000	-3.673506000	 2.525447000
 C	-0.329491000	-1.787039000	 4.102565000
 O	 0.553280000	-1.118419000	 5.017770000
 H	-0.762433000	-2.653819000	 4.609030000
 H	-1.114271000	-1.093080000	 3.803313000
 O	 1.925828000	-2.032016000	 3.517668000
 C	 1.838661000	-1.333263000	 4.661440000
 O	 2.785194000	-0.950513000	 5.303836000
 C	 0.759555000	-4.654546000	 3.476428000
 C	 0.182642000	-6.397533000	 1.900218000
 C	 0.633319000	-6.007872000	 3.166056000
 C	-0.005859000	-4.067729000	 1.260836000
 C	-0.135805000	-5.424645000	 0.951601000
 H	-0.243027000	-3.313412000	 0.517601000
 H	 1.120145000	-4.358761000	 4.458121000
 H	 0.890195000	-6.757680000	 3.909707000
 H	 0.085318000	-7.452437000	 1.657024000
 H	-0.480024000	-5.715772000	-0.037107000
 C	 0.800472000	 3.053433000	 1.694666000
 C	 1.715204000	 2.459469000	 2.568698000
 C	-0.552068000	 3.113814000	 2.059624000
 C	 1.290297000	 1.929472000	 3.789179000
 H	 2.762186000	 2.389518000	 2.283855000
 C	-0.979251000	 2.589308000	 3.279523000
 H	-1.275330000	 3.554162000	 1.376840000
 C	-0.058147000	 1.991520000	 4.145836000
 H	 2.007338000	 1.452856000	 4.450828000
 H	-2.031408000	 2.635505000	 3.548884000
 H	-0.389158000	 1.563755000	 5.087468000
 C	-0.793910000	-1.450877000	-2.907148000
 C	-1.426642000	-2.659637000	-2.599464000
 C	 0.595380000	-1.435602000	-3.095599000
 C	-0.684699000	-3.838560000	-2.482828000
 H	-2.502369000	-2.677793000	-2.440720000
 C	 1.338872000	-2.609097000	-2.969221000
 H	 1.095348000	-0.496011000	-3.316744000
 C	 0.700132000	-3.814929000	-2.662819000
 H	-1.189027000	-4.771160000	-2.243910000
 H	 2.417121000	-2.581995000	-3.102354000
 H	 1.279638000	-4.727984000	-2.556754000
 C	-1.977160000	 4.250661000	-2.860212000
 H	-2.515517000	 4.106286000	-3.800313000
 H	-2.619448000	 3.929266000	-2.033160000
 H	-1.755111000	 5.313350000	-2.740060000
 C	 0.258780000	 3.934396000	-4.032454000
 H	 1.183508000	 3.349105000	-4.078069000
 H	-0.262021000	 3.843591000	-4.988183000
 H	 0.515285000	 4.983989000	-3.868520000

-C -H -F 0
cc-pvtz
****
-O -N -S 0
aug-cc-pvtz
****
-Cu     0
S   1   1.00
8.1760000              1.0000000
S   1   1.00
2.5680000              1.0000000
S   1   1.00
0.9587000              1.0000000
S   1   1.00
0.1153000              1.0000000
S   1   1.00
0.0396000              1.0000000
P   1   1.00
25.6300000              1.0000000
P   1   1.00
3.1660000              1.0000000
P   1   1.00
1.0230000              1.0000000
P   1   1.00
0.0860000              1.0000000
P   1   1.00
0.0240000              1.0000000
D   3   1.00
41.3400000              0.0465424
11.4200000              0.2227824
3.8390000              0.4539059
D   1   1.00
1.2300000              1.0000000
D   1   1.00
0.3102000              1.0000000
D   1   1.00
0.1010000              1.0000000
****

-CU     0
CU-ECP     2     10
d potential
3
1    511.9951763            -10.0000000
2     93.2801074            -72.5548282
2     23.2206669            -12.7450231
s-d potential
4
0    173.1180854              3.0000000
1    185.2419886             23.8351825
2     73.1517847            473.8930488
2     14.6884157            157.6345823
p-d potential
4
0    100.7191369              5.0000000
1    130.8345665              6.4990936
2     53.8683720            351.4605395
2     14.0989469             85.5016036

