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

geom_87_SP

0 1
 C	 0.526322000	 3.131000000	 0.841324000
 H	 1.589821000	 2.981507000	 1.042027000
 N	 0.217253000	 2.512301000	-0.476384000
 O	-0.343002000	 4.665070000	-0.753421000
 Cu	 0.047062000	 0.477908000	-0.653548000
 C	 0.211872000	 4.629378000	 0.596376000
 H	-0.535945000	 5.043800000	 1.274763000
 H	 1.105217000	 5.257138000	 0.602536000
 N	-0.748376000	 0.769925000	-2.522376000
 O	-1.051499000	 1.772981000	-4.504270000
 C	-0.266566000	 3.415932000	-1.247126000
 C	-0.753365000	 3.295811000	-2.677555000
 C	-0.829766000	 1.867577000	-3.180668000
 C	-1.184971000	 0.353063000	-4.817989000
 H	-0.494383000	 0.124790000	-5.631047000
 H	-2.212265000	 0.185205000	-5.148584000
 C	-0.858894000	-0.365247000	-3.486636000
 H	-1.692563000	-0.995207000	-3.166922000
 C	 0.446214000	-0.934106000	 0.484039000
 C	 0.692038000	-1.852841000	 1.301222000
 C	 0.888050000	-2.829941000	 2.229631000
 C	-0.164848000	-3.127033000	 3.199744000
 C	 2.302202000	-3.329882000	 2.468534000
 O	 3.246655000	-2.931590000	 1.526076000
 H	 2.280392000	-4.421761000	 2.578938000
 H	 2.600386000	-2.902193000	 3.439303000
 O	 2.548215000	-4.714362000	 0.245315000
 C	 3.377583000	-3.787692000	 0.335790000
 O	 4.319958000	-3.424941000	-0.376084000
 C	 0.041685000	-4.074312000	 4.228881000
 C	-2.174894000	-3.649562000	 5.096995000
 C	-0.952659000	-4.326170000	 5.168564000
 C	-1.409993000	-2.458688000	 3.138205000
 C	-2.399956000	-2.716491000	 4.077744000
 H	-1.579451000	-1.726713000	 2.356190000
 H	 0.978177000	-4.615871000	 4.294793000
 H	-0.777832000	-5.053908000	 5.955467000
 H	-2.950306000	-3.850099000	 5.831138000
 H	-3.348325000	-2.190525000	 4.018742000
 C	-0.287288000	 2.449477000	 1.924696000
 C	 0.344135000	 1.657741000	 2.889662000
 C	-1.687236000	 2.527858000	 1.913798000
 C	-0.409542000	 0.958610000	 3.836485000
 H	 1.427928000	 1.573849000	 2.888902000
 C	-2.441932000	 1.832925000	 2.859598000
 H	-2.190588000	 3.125266000	 1.156520000
 C	-1.803360000	 1.045696000	 3.823610000
 H	 0.091326000	 0.338397000	 4.574543000
 H	-3.526467000	 1.901569000	 2.842300000
 H	-2.389169000	 0.496972000	 4.555731000
 C	 0.427371000	-1.164037000	-3.433152000
 C	 0.470592000	-2.357298000	-2.701520000
 C	 1.616723000	-0.641130000	-3.958546000
 C	 1.684428000	-3.007443000	-2.470027000
 H	-0.447164000	-2.752506000	-2.271445000
 C	 2.829458000	-1.300077000	-3.746353000
 H	 1.602645000	 0.295373000	-4.512702000
 C	 2.867382000	-2.474893000	-2.989271000
 H	 1.726311000	-3.892762000	-1.842229000
 H	 3.747620000	-0.882014000	-4.151834000
 H	 3.807728000	-2.960005000	-2.752779000
 C	-2.181849000	 3.897982000	-2.773968000
 H	-2.539707000	 3.828189000	-3.804347000
 H	-2.876671000	 3.358180000	-2.121753000
 H	-2.164567000	 4.949126000	-2.477650000
 C	 0.226764000	 4.099217000	-3.574369000
 H	 1.231624000	 3.665145000	-3.539584000
 H	-0.123798000	 4.092872000	-4.608551000
 H	 0.278046000	 5.133492000	-3.225495000

-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

