%nprocshared=12
%mem=20GB
#p genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=grid=UltraFine empiricaldispersion=gd3 b3lyp

LSS_SP

0 1
 C	 2.387720000	 1.828660000	 9.415448000
 C	 5.571996000	 4.116989000	 6.946129000
 N	 3.345292000	 3.433406000	 7.790144000
 C	 6.264256000	 4.775194000	 5.921790000
 H	 5.841979000	 4.799835000	 4.919397000
 O	 3.824280000	 1.233582000	 7.522708000
 C	 7.342670000	 4.727931000	 8.491466000
 H	 7.755938000	 4.711362000	 9.496980000
 C	 8.029809000	 5.380008000	 7.463306000
 H	 8.977942000	 5.871918000	 7.664796000
 C	 7.486814000	 5.401815000	 6.175963000
 H	 8.010315000	 5.911446000	 5.370987000
 C	 4.269893000	 3.392926000	 6.640224000
 H	 3.797113000	 3.869560000	 5.775448000
 C	 6.121971000	 4.099277000	 8.235902000
 H	 5.585809000	 3.607037000	 9.042674000
 C	 4.457983000	 1.866419000	 6.376441000
 H	 3.940762000	 1.526116000	 5.474601000
 H	 5.501303000	 1.546009000	 6.347385000
 C	 3.210888000	 2.233731000	 8.203887000
 C	 0.903687000	 1.766326000	 9.003859000
 H	 0.286181000	 1.491691000	 9.864431000
 H	 0.768150000	 1.013613000	 8.220061000
 H	 0.562819000	 2.734509000	 8.627985000
 C	 1.915719000	 4.163177000	 13.419951000
 N	 1.714789000	 3.635797000	 10.998779000
 C	 1.765479000	 5.194890000	 14.354809000
 H	 1.951591000	 6.223055000	 14.051885000
 O	 3.894982000	 3.020034000	 10.891576000
 C	 1.275810000	 2.562805000	 15.132250000
 H	 1.081468000	 1.534980000	 15.428398000
 C	 1.131244000	 3.598429000	 16.060445000
 H	 0.825457000	 3.379490000	 17.080206000
 C	 1.377137000	 4.916446000	 15.667870000
 H	 1.262133000	 5.728786000	 16.381046000
 C	 2.395340000	 4.472915000	 12.011583000
 H	 2.191848000	 5.526109000	 11.794447000
 C	 1.666043000	 2.843861000	 13.821706000
 H	 1.765982000	 2.035890000	 13.102148000
 C	 3.907383000	 4.160995000	 11.788064000
 H	 4.434599000	 4.977777000	 11.286100000
 H	 4.441949000	 3.876239000	 12.696390000
 C	 2.604997000	 2.894625000	 10.468338000
 C	 2.848247000	 0.467294000	 9.980197000
 H	 2.698465000	-0.320155000	 9.236858000
 H	 2.257078000	 0.222236000	 10.868926000
 H	 3.905057000	 0.485583000	 10.258910000

-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

