%nprocshared=12
%mem=20GB
#p genecp scf=xqc nosymm guess=always Int=grid=UltraFine empiricaldispersion=gd3 b3lyp

TS_noBase_noopt_SP

1 1
 C	 4.278801000	 12.351922000	 5.450574000
 H	 5.099868000	 11.775341000	 5.880268000
 N	 3.719924000	 11.563479000	 4.324498000
 O	 4.357479000	 13.489174000	 3.365071000
 Cu	 3.333784000	 9.516033000	 4.456278000
 C	 4.802247000	 13.632405000	 4.746699000
 H	 4.381465000	 14.559619000	 5.139046000
 H	 5.892808000	 13.695335000	 4.736686000
 N	 3.153411000	 9.460890000	 2.400398000
 O	 2.631184000	 10.213752000	 0.355299000
 C	 3.804759000	 12.263895000	 3.256392000
 C	 3.292456000	 11.946069000	 1.864464000
 C	 3.024690000	 10.472375000	 1.617902000
 C	 2.315108000	 8.792285000	 0.300426000
 H	 2.729387000	 8.390957000	-0.624384000
 H	 1.225599000	 8.694557000	 0.301663000
 C	 2.964665000	 8.238391000	 1.590011000
 H	 2.274021000	 7.570060000	 2.111660000
 C	 2.495638000	 8.546943000	 6.054861000
 C	 3.585958000	 8.067729000	 6.381564000
 C	 4.852611000	 7.494598000	 6.805441000
 C	 5.232896000	 6.231489000	 6.046944000
 C	 4.900536000	 7.348515000	 8.359128000
 O	 4.338942000	 8.433222000	 9.056591000
 H	 5.938227000	 7.161959000	 8.669137000
 H	 4.313197000	 6.461295000	 8.611976000
 C	 6.019615000	 5.232582000	 6.641188000
 C	 6.016771000	 3.969540000	 4.575032000
 C	 6.402946000	 4.107477000	 5.909895000
 C	 4.847289000	 6.082312000	 4.706905000
 C	 5.237399000	 4.961701000	 3.975347000
 H	 4.253622000	 6.853709000	 4.230073000
 H	 6.353391000	 5.326249000	 7.668255000
 H	 7.010675000	 3.342841000	 6.385603000
 H	 6.322153000	 3.096225000	 4.005074000
 H	 4.939379000	 4.873941000	 2.935750000
 C	 3.227815000	 12.593979000	 6.516212000
 C	 3.397168000	 12.074268000	 7.803709000
 C	 2.076577000	 13.340569000	 6.227063000
 C	 2.442471000	 12.313205000	 8.795939000
 H	 4.283272000	 11.487404000	 8.026212000
 C	 1.119549000	 13.576974000	 7.214424000
 H	 1.928493000	 13.739501000	 5.226056000
 C	 1.303613000	 13.067256000	 8.504670000
 H	 2.587982000	 11.906558000	 9.792791000
 H	 0.232053000	 14.158602000	 6.979463000
 H	 0.560667000	 13.254167000	 9.275354000
 C	 4.286806000	 7.517807000	 1.349292000
 C	 4.281549000	 6.339419000	 0.587515000
 C	 5.502594000	 8.001579000	 1.845160000
 C	 5.472422000	 5.666452000	 0.310633000
 H	 3.340242000	 5.952731000	 0.202149000
 C	 6.695171000	 7.324182000	 1.570657000
 H	 5.517871000	 8.893876000	 2.460484000
 C	 6.685827000	 6.159183000	 0.802179000
 H	 5.452869000	 4.757624000	-0.284974000
 H	 7.632071000	 7.712419000	 1.961641000
 H	 7.613909000	 5.635511000	 0.589495000
 H	 4.857133000	 9.220992000	 8.808916000
 C	 1.969474000	 12.736319000	 1.668187000
 H	 1.212019000	 12.408024000	 2.386249000
 H	 2.155148000	 13.804015000	 1.814137000
 H	 1.590142000	 12.580576000	 0.655117000
 C	 4.345378000	 12.402944000	 0.817979000
 H	 5.286956000	 11.859073000	 0.950077000
 H	 3.971261000	 12.217685000	-0.190766000
 H	 4.539863000	 13.471048000	 0.930663000
 S	 6.161967000	 8.852502000	 6.343556000
 O	 6.125865000	 9.880381000	 7.421355000
 O	 5.900743000	 9.285360000	 4.950307000
 C	 7.754185000	 8.044541000	 6.379331000
 C	 8.493359000	 8.052612000	 7.564816000
 C	 8.195017000	 7.382936000	 5.228754000
 C	 9.714342000	 7.377019000	 7.591807000
 H	 8.129104000	 8.585098000	 8.436817000
 C	 9.415585000	 6.712608000	 5.274597000
 H	 7.591046000	 7.382646000	 4.328494000
 C	 10.170462000	 6.707802000	 6.452434000
 H	 10.307454000	 7.376099000	 8.501304000
 H	 9.773630000	 6.190560000	 4.392310000
 H	 11.119757000	 6.180658000	 6.481657000
 H	 1.178940000	 8.804838000	 6.122927000

-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


