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

geom_16_SP

0 1
 C	 1.127961000	 3.607354000	 0.430069000
 H	 2.204902000	 3.421232000	 0.441855000
 N	 0.544991000	 2.823604000	-0.691820000
 O	 0.046170000	 4.954229000	-1.202510000
 Cu	 0.312423000	 0.761044000	-0.508003000
 C	 0.821470000	 5.073618000	 0.026469000
 H	 0.213067000	 5.614078000	 0.754239000
 H	 1.720427000	 5.649957000	-0.202120000
 N	-0.868724000	 0.881423000	-2.233408000
 O	-1.660455000	 1.629384000	-4.198570000
 C	-0.026582000	 3.638522000	-1.497285000
 C	-0.758116000	 3.348617000	-2.793134000
 C	-1.066526000	 1.879854000	-3.010802000
 C	-1.785764000	 0.180980000	-4.305523000
 H	-1.086103000	-0.157808000	-5.074954000
 H	-2.808592000	-0.048340000	-4.607345000
 C	-1.420575000	-0.331451000	-2.890428000
 H	-2.320092000	-0.618295000	-2.335815000
 C	 0.728532000	-0.566697000	 0.781229000
 C	 0.890245000	-1.399485000	 1.672585000
 C	 0.981864000	-2.374403000	 2.748993000
 C	 0.312991000	-3.711873000	 2.447837000
 C	 0.537245000	-1.774201000	 4.112789000
 O	 1.753935000	-1.237365000	 4.663109000
 H	 0.155649000	-2.542220000	 4.792608000
 H	-0.185730000	-0.967501000	 3.999974000
 O	 2.415640000	-2.632746000	 3.052449000
 C	 2.811007000	-1.839476000	 4.067784000
 O	 3.954509000	-1.686090000	 4.412136000
 C	 0.611522000	-4.832929000	 3.235667000
 C	-0.959900000	-6.166461000	 1.965225000
 C	-0.018408000	-6.053703000	 2.993322000
 C	-0.625202000	-3.830241000	 1.417813000
 C	-1.262222000	-5.051436000	 1.181210000
 H	-0.845019000	-2.967182000	 0.798231000
 H	 1.347278000	-4.752523000	 4.030527000
 H	 0.228023000	-6.917472000	 3.605235000
 H	-1.452007000	-7.117278000	 1.777878000
 H	-1.992229000	-5.128807000	 0.379455000
 C	 0.530261000	 3.145232000	 1.745336000
 C	 1.320238000	 2.477874000	 2.686126000
 C	-0.840518000	 3.304993000	 1.994225000
 C	 0.754726000	 1.978053000	 3.862261000
 H	 2.378086000	 2.326353000	 2.487280000
 C	-1.408231000	 2.810429000	 3.168345000
 H	-1.468872000	 3.804775000	 1.260038000
 C	-0.610418000	 2.143818000	 4.105230000
 H	 1.375318000	 1.439304000	 4.572068000
 H	-2.472009000	 2.939068000	 3.350943000
 H	-1.053385000	 1.753446000	 5.017895000
 C	-0.435475000	-1.479896000	-2.860810000
 C	-0.804649000	-2.720516000	-2.332382000
 C	 0.874048000	-1.297786000	-3.327825000
 C	 0.118274000	-3.768325000	-2.270605000
 H	-1.814276000	-2.862502000	-1.953815000
 C	 1.797436000	-2.340975000	-3.265450000
 H	 1.173932000	-0.328949000	-3.720553000
 C	 1.421123000	-3.579718000	-2.735346000
 H	-0.176049000	-4.723081000	-1.844001000
 H	 2.812646000	-2.186618000	-3.621616000
 H	 2.143123000	-4.389956000	-2.679026000
 C	-2.105576000	 4.119713000	-2.795929000
 H	-2.638824000	 3.928492000	-3.730130000
 H	-2.737471000	 3.803649000	-1.958846000
 H	-1.920313000	 5.192464000	-2.709454000
 C	 0.140495000	 3.845806000	-3.958482000
 H	 1.083274000	 3.288987000	-3.986400000
 H	-0.376973000	 3.710112000	-4.911056000
 H	 0.362491000	 4.907871000	-3.825022000

-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

