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

geom_65_SP

0 1
 C	 0.399262000	 3.314979000	 0.781304000
 H	 1.478117000	 3.220996000	 0.937016000
 N	 0.077578000	 2.650555000	-0.509902000
 O	-0.339402000	 4.819385000	-0.901699000
 Cu	-0.161521000	 0.609079000	-0.593729000
 C	 0.005821000	 4.790448000	 0.516411000
 H	-0.873269000	 5.115675000	 1.078362000
 H	 0.825721000	 5.492436000	 0.674885000
 N	-0.809886000	 0.873395000	-2.561409000
 O	-0.853089000	 1.817074000	-4.598052000
 C	-0.306341000	 3.546356000	-1.341665000
 C	-0.714516000	 3.390584000	-2.792871000
 C	-0.774130000	 1.947986000	-3.259415000
 C	-0.989644000	 0.392357000	-4.882638000
 H	-0.197251000	 0.113886000	-5.579634000
 H	-1.963569000	 0.242331000	-5.353735000
 C	-0.877765000	-0.288086000	-3.495050000
 H	-1.784583000	-0.851741000	-3.260900000
 C	 0.290863000	-0.854952000	 0.479202000
 C	 0.651417000	-1.809779000	 1.191792000
 C	 1.019359000	-2.854480000	 2.030487000
 C	-0.004115000	-3.304109000	 2.990970000
 C	 2.479399000	-2.817670000	 2.456384000
 O	 3.337669000	-3.095921000	 1.364167000
 H	 2.661276000	-3.525797000	 3.274098000
 H	 2.712457000	-1.809375000	 2.812406000
 O	 1.736177000	-4.627572000	 0.856620000
 C	 2.913714000	-4.196641000	 0.595872000
 O	 3.714440000	-4.618590000	-0.234789000
 C	 0.186873000	-4.507808000	 3.699886000
 C	-1.885560000	-4.159302000	 4.893255000
 C	-0.746931000	-4.931840000	 4.640954000
 C	-1.165991000	-2.546283000	 3.236574000
 C	-2.090205000	-2.968453000	 4.189015000
 H	-1.320424000	-1.615543000	 2.701659000
 H	 1.051183000	-5.122546000	 3.472153000
 H	-0.592584000	-5.866885000	 5.172180000
 H	-2.612085000	-4.486581000	 5.632167000
 H	-2.973116000	-2.365461000	 4.382748000
 C	-0.323566000	 2.625487000	 1.921208000
 C	 0.401762000	 1.955032000	 2.911556000
 C	-1.724543000	 2.567134000	 1.944263000
 C	-0.258151000	 1.239110000	 3.913731000
 H	 1.488491000	 1.978879000	 2.887420000
 C	-2.386352000	 1.853897000	 2.944339000
 H	-2.299504000	 3.066174000	 1.167457000
 C	-1.653591000	 1.186479000	 3.931763000
 H	 0.317432000	 0.714715000	 4.671684000
 H	-3.472427000	 1.813901000	 2.950744000
 H	-2.167796000	 0.626454000	 4.708106000
 C	 0.333475000	-1.171211000	-3.270251000
 C	 0.194505000	-2.395919000	-2.608287000
 C	 1.618150000	-0.707930000	-3.587455000
 C	 1.319872000	-3.139413000	-2.244510000
 H	-0.798727000	-2.747576000	-2.339076000
 C	 2.743281000	-1.455689000	-3.237997000
 H	 1.742103000	 0.250167000	-4.088448000
 C	 2.597362000	-2.667147000	-2.554307000
 H	 1.208599000	-4.061503000	-1.682820000
 H	 3.735249000	-1.084115000	-3.482623000
 H	 3.463776000	-3.234479000	-2.231224000
 C	-2.134589000	 3.992577000	-2.978296000
 H	-2.442258000	 3.892421000	-4.022609000
 H	-2.862459000	 3.474389000	-2.344918000
 H	-2.127602000	 5.052558000	-2.713737000
 C	 0.310728000	 4.171150000	-3.657647000
 H	 1.311478000	 3.735608000	-3.566945000
 H	 0.010111000	 4.144333000	-4.707010000
 H	 0.349833000	 5.212462000	-3.329211000

-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

