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

geom_61_SP

0 1
 C	 0.428093000	 3.336606000	 0.775264000
 H	 1.501341000	 3.228880000	 0.956028000
 N	 0.121172000	 2.667181000	-0.517972000
 O	-0.339818000	 4.829751000	-0.906211000
 Cu	-0.186933000	 0.623245000	-0.551988000
 C	 0.058277000	 4.816676000	 0.497346000
 H	-0.788742000	 5.175670000	 1.086611000
 H	 0.901317000	 5.500153000	 0.611119000
 N	-0.838326000	 0.881270000	-2.536165000
 O	-0.825183000	 1.803483000	-4.584941000
 C	-0.290017000	 3.556208000	-1.344163000
 C	-0.715567000	 3.392807000	-2.789690000
 C	-0.775782000	 1.947066000	-3.245170000
 C	-0.980946000	 0.378672000	-4.855612000
 H	-0.189062000	 0.081813000	-5.545468000
 H	-1.955268000	 0.237095000	-5.329110000
 C	-0.883564000	-0.288203000	-3.459872000
 H	-1.786432000	-0.861346000	-3.234343000
 C	 0.271145000	-0.868257000	 0.497104000
 C	 0.649575000	-1.840992000	 1.166959000
 C	 1.045836000	-2.907672000	 1.988095000
 C	 0.032308000	-3.364361000	 2.972539000
 C	 2.501632000	-2.819103000	 2.432718000
 O	 3.346842000	-3.191668000	 1.347627000
 H	 2.690727000	-3.475297000	 3.290444000
 H	 2.742324000	-1.790225000	 2.710468000
 O	 1.573679000	-4.514179000	 0.859117000
 C	 2.808967000	-4.223765000	 0.590782000
 O	 3.523038000	-4.760429000	-0.244764000
 C	 0.233580000	-4.569047000	 3.672873000
 C	-1.811979000	-4.216685000	 4.912281000
 C	-0.682288000	-4.992875000	 4.632221000
 C	-1.115191000	-2.600427000	 3.248254000
 C	-2.023323000	-3.022164000	 4.218634000
 H	-1.277271000	-1.668299000	 2.718120000
 H	 1.094323000	-5.184352000	 3.432106000
 H	-0.519454000	-5.930017000	 5.157435000
 H	-2.524567000	-4.544167000	 5.664617000
 H	-2.898998000	-2.414969000	 4.431636000
 C	-0.332391000	 2.661378000	 1.899977000
 C	 0.355082000	 1.961944000	 2.897011000
 C	-1.734755000	 2.643142000	 1.897056000
 C	-0.343578000	 1.254378000	 3.878755000
 H	 1.442334000	 1.955328000	 2.893063000
 C	-2.435221000	 1.938622000	 2.876567000
 H	-2.280654000	 3.166846000	 1.115402000
 C	-1.739982000	 1.239863000	 3.869464000
 H	 0.202478000	 0.706093000	 4.641616000
 H	-3.521946000	 1.929378000	 2.862573000
 H	-2.284330000	 0.685730000	 4.629429000
 C	 0.336024000	-1.156326000	-3.219938000
 C	 0.202595000	-2.412310000	-2.619781000
 C	 1.619959000	-0.656098000	-3.480592000
 C	 1.332388000	-3.153452000	-2.264798000
 H	-0.790203000	-2.794202000	-2.393837000
 C	 2.749657000	-1.399865000	-3.139096000
 H	 1.736771000	 0.327424000	-3.931520000
 C	 2.608238000	-2.646505000	-2.520437000
 H	 1.224644000	-4.106006000	-1.756804000
 H	 3.740463000	-0.999881000	-3.339616000
 H	 3.478228000	-3.216224000	-2.210759000
 C	-2.140344000	 3.987261000	-2.962856000
 H	-2.461038000	 3.872774000	-4.001972000
 H	-2.857597000	 3.473584000	-2.314014000
 H	-2.134935000	 5.050557000	-2.711766000
 C	 0.295757000	 4.174416000	-3.669366000
 H	 1.299293000	 3.742991000	-3.590460000
 H	-0.017666000	 4.144594000	-4.714915000
 H	 0.335250000	 5.216508000	-3.343316000

-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

