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

geom_77_SP

0 1
 C	 0.450419000	 3.202852000	 0.805999000
 H	 1.532108000	 3.120087000	 0.945879000
 N	 0.119709000	 2.562075000	-0.494318000
 O	-0.357200000	 4.726220000	-0.830086000
 Cu	-0.043070000	 0.524940000	-0.652227000
 C	 0.033160000	 4.678138000	 0.576231000
 H	-0.831024000	 4.985782000	 1.169844000
 H	 0.850859000	 5.385928000	 0.719368000
 N	-0.774976000	 0.806870000	-2.559279000
 O	-0.984741000	 1.790429000	-4.563757000
 C	-0.305395000	 3.465379000	-1.298195000
 C	-0.742327000	 3.331331000	-2.743436000
 C	-0.813745000	 1.897418000	-3.232834000
 C	-1.130906000	 0.369463000	-4.865732000
 H	-0.411586000	 0.117691000	-5.646263000
 H	-2.146505000	 0.215735000	-5.237029000
 C	-0.874182000	-0.337538000	-3.513215000
 H	-1.734635000	-0.943289000	-3.218470000
 C	 0.374183000	-0.894913000	 0.475598000
 C	 0.654855000	-1.818249000	 1.272053000
 C	 0.902417000	-2.817764000	 2.175458000
 C	-0.162607000	-3.182569000	 3.111478000
 C	 2.356997000	-3.052720000	 2.541795000
 O	 3.271858000	-2.873162000	 1.502179000
 H	 2.481975000	-4.034052000	 3.012499000
 H	 2.580146000	-2.290464000	 3.304318000
 O	 2.224040000	-4.656384000	 0.518842000
 C	 3.215739000	-3.891988000	 0.464601000
 O	 4.177286000	-3.833635000	-0.307881000
 C	 0.021886000	-4.218714000	 4.055492000
 C	-2.184604000	-3.825471000	 4.961927000
 C	-0.977927000	-4.531076000	 4.972091000
 C	-1.397882000	-2.492321000	 3.104451000
 C	-2.390604000	-2.806848000	 4.023141000
 H	-1.552833000	-1.691835000	 2.389763000
 H	 0.940542000	-4.793564000	 4.063813000
 H	-0.819290000	-5.330217000	 5.690211000
 H	-2.963794000	-4.069993000	 5.678577000
 H	-3.327071000	-2.256612000	 4.011909000
 C	-0.248615000	 2.480623000	 1.940555000
 C	 0.499183000	 1.799869000	 2.906823000
 C	-1.648318000	 2.404886000	 1.982316000
 C	-0.137963000	 1.056213000	 3.903737000
 H	 1.585009000	 1.836814000	 2.867435000
 C	-2.287132000	 1.665723000	 2.978605000
 H	-2.240941000	 2.912673000	 1.224554000
 C	-1.532236000	 0.988045000	 3.941915000
 H	 0.454841000	 0.522964000	 4.641958000
 H	-3.372512000	 1.613321000	 3.000322000
 H	-2.027879000	 0.404313000	 4.712442000
 C	 0.388508000	-1.166554000	-3.398378000
 C	 0.370880000	-2.353769000	-2.656844000
 C	 1.611809000	-0.676343000	-3.875523000
 C	 1.558418000	-3.027732000	-2.364328000
 H	-0.574003000	-2.724310000	-2.265526000
 C	 2.798258000	-1.360050000	-3.602843000
 H	 1.643275000	 0.254572000	-4.438397000
 C	 2.775776000	-2.527334000	-2.832929000
 H	 1.548321000	-3.908121000	-1.728648000
 H	 3.742955000	-0.967788000	-3.971344000
 H	 3.692797000	-3.034669000	-2.554176000
 C	-2.162753000	 3.941712000	-2.894169000
 H	-2.487519000	 3.863385000	-3.934880000
 H	-2.882451000	 3.413885000	-2.259294000
 H	-2.147450000	 4.995903000	-2.608451000
 C	 0.272087000	 4.118131000	-3.616228000
 H	 1.272448000	 3.678216000	-3.544701000
 H	-0.045265000	 4.102442000	-4.660955000
 H	 0.319195000	 5.156028000	-3.277855000

-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

