%nprocshared=20
%mem=40GB
#p genecp scf=xqc nosymm guess=always Int=grid=UltraFine empiricaldispersion=gd3 b3lyp

onlyBase_opt_SP

0 1
 N	-4.188015000	-0.157830000	 1.301702000
 C	-4.456685000	 0.390151000	-0.045810000
 C	-4.460471000	 0.769982000	 2.423011000
 C	-4.628809000	-1.548684000	 1.483972000
 H	-5.543576000	 0.486169000	-0.226551000
 C	-3.892105000	-0.538187000	-1.134120000
 C	-3.843600000	 1.787706000	-0.229124000
 H	-3.864124000	 1.662322000	 2.209852000
 C	-3.927211000	 0.232974000	 3.758279000
 C	-5.922458000	 1.238103000	 2.580823000
 H	-4.003811000	-2.185953000	 0.847526000
 H	-4.389408000	-1.845522000	 2.508169000
 C	-6.104023000	-1.891923000	 1.202543000
 H	-4.391487000	-1.510848000	-1.166660000
 H	-4.021495000	-0.076027000	-2.119260000
 H	-2.820238000	-0.707672000	-0.971924000
 H	-4.331877000	 2.552604000	 0.382184000
 H	-2.774695000	 1.776102000	 0.018874000
 H	-3.947318000	 2.098466000	-1.274764000
 H	-2.907439000	-0.153128000	 3.645112000
 H	-3.906305000	 1.044399000	 4.495432000
 H	-4.554757000	-0.563463000	 4.174572000
 H	-6.343893000	 1.583070000	 1.629977000
 H	-6.564981000	 0.438895000	 2.965665000
 H	-5.975771000	 2.074183000	 3.289923000
 H	-6.258057000	-2.971552000	 1.328045000
 H	-6.787184000	-1.376863000	 1.884321000
 H	-6.397242000	-1.635859000	 0.178169000

-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

