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

geom_28_SP

0 1
 C	 0.863950000	 3.373594000	 0.607747000
 H	 1.948028000	 3.226364000	 0.621555000
 N	 0.333044000	 2.675162000	-0.587313000
 O	-0.071838000	 4.846790000	-1.004436000
 Cu	 0.157967000	 0.558293000	-0.650579000
 C	 0.510286000	 4.861043000	 0.331215000
 H	-0.241324000	 5.260122000	 1.017094000
 H	 1.380472000	 5.519680000	 0.311711000
 N	-0.783252000	 0.846070000	-2.469014000
 O	-1.484561000	 1.775149000	-4.389907000
 C	-0.143122000	 3.553040000	-1.387049000
 C	-0.763892000	 3.366030000	-2.756251000
 C	-0.983323000	 1.916994000	-3.144500000
 C	-1.550686000	 0.345374000	-4.660498000
 H	-0.817437000	 0.119696000	-5.439544000
 H	-2.555234000	 0.115837000	-5.018805000
 C	-1.208839000	-0.311300000	-3.298391000
 H	-2.104561000	-0.733870000	-2.832498000
 C	 0.624951000	-0.749920000	 0.642284000
 C	 0.885196000	-1.560243000	 1.531142000
 C	 1.147306000	-2.481447000	 2.628885000
 C	 0.100797000	-3.576153000	 2.803016000
 C	 1.444463000	-1.736237000	 3.958558000
 O	 2.867092000	-1.521187000	 3.913542000
 H	 1.211130000	-2.354337000	 4.831305000
 H	 0.938218000	-0.774324000	 4.021501000
 O	 2.469638000	-3.124206000	 2.411839000
 C	 3.417782000	-2.427344000	 3.072778000
 O	 4.603248000	-2.591286000	 2.940083000
 C	 0.414633000	-4.728725000	 3.537455000
 C	-1.843208000	-5.551500000	 3.241978000
 C	-0.550603000	-5.713011000	 3.750664000
 C	-1.191935000	-3.419958000	 2.293201000
 C	-2.160468000	-4.402562000	 2.514914000
 H	-1.432561000	-2.530409000	 1.719140000
 H	 1.418439000	-4.860252000	 3.930098000
 H	-0.292939000	-6.606607000	 4.313103000
 H	-2.595273000	-6.318041000	 3.409513000
 H	-3.161708000	-4.268981000	 2.113674000
 C	 0.276862000	 2.816643000	 1.888970000
 C	 1.108990000	 2.477646000	 2.959744000
 C	-1.107375000	 2.632188000	 2.014417000
 C	 0.568759000	 1.972065000	 4.145706000
 H	 2.184889000	 2.601700000	 2.863594000
 C	-1.648582000	 2.118965000	 3.193045000
 H	-1.759937000	 2.876695000	 1.179768000
 C	-0.811054000	 1.789100000	 4.264016000
 H	 1.227387000	 1.714173000	 4.970925000
 H	-2.722476000	 1.973209000	 3.276019000
 H	-1.232256000	 1.389221000	 5.182634000
 C	-0.138026000	-1.379087000	-3.367026000
 C	-0.450851000	-2.716005000	-3.103583000
 C	 1.183262000	-1.035129000	-3.686505000
 C	 0.540754000	-3.699396000	-3.158755000
 H	-1.471039000	-2.988126000	-2.842831000
 C	 2.175091000	-2.014221000	-3.738195000
 H	 1.435858000	 0.004856000	-3.879101000
 C	 1.855580000	-3.350048000	-3.473335000
 H	 0.286686000	-4.734410000	-2.946070000
 H	 3.197887000	-1.735585000	-3.977966000
 H	 2.629214000	-4.112514000	-3.507640000
 C	-2.143308000	 4.078705000	-2.780031000
 H	-2.595506000	 3.977515000	-3.769411000
 H	-2.819773000	 3.641485000	-2.037466000
 H	-2.016208000	 5.140186000	-2.556674000
 C	 0.189139000	 4.015874000	-3.796879000
 H	 1.160066000	 3.508968000	-3.802554000
 H	-0.247755000	 3.949260000	-4.795838000
 H	 0.343837000	 5.068719000	-3.548171000

-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

