%nprocshared=24
%mem=120GB
#p genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=grid=UltraFine empiricaldispersion=gd3 b3lyp

TS_proR_base_v1_SP

1 1
 C	 4.323371000	 12.717290000	-5.982565000
 H	 3.575573000	 12.537307000	-6.760725000
 N	 3.849855000	 12.088879000	-4.732237000
 O	 4.086866000	 14.250951000	-4.187043000
 Cu	 3.591972000	 10.038379000	-4.480521000
 C	 4.372533000	 14.227722000	-5.616272000
 H	 3.600672000	 14.816135000	-6.117979000
 H	 5.350407000	 14.687572000	-5.767820000
 N	 3.461586000	 10.328912000	-2.450205000
 O	 3.227275000	 11.387718000	-0.487791000
 C	 3.789033000	 12.990144000	-3.821413000
 C	 3.355882000	 12.865036000	-2.371208000
 C	 3.385380000	 11.447442000	-1.825670000
 C	 3.349632000	 9.982771000	-0.113151000
 H	 4.318804000	 9.856935000	 0.377016000
 H	 2.545958000	 9.750357000	 0.586076000
 C	 3.263082000	 9.232589000	-1.461325000
 H	 4.077080000	 8.518129000	-1.579686000
 C	 2.959199000	 8.705564000	-5.868049000
 C	 3.889506000	 7.896321000	-5.855515000
 C	 4.928311000	 6.875148000	-5.898122000
 C	 4.356477000	 5.464703000	-5.806446000
 C	 5.878986000	 7.102100000	-7.116043000
 O	 6.198258000	 8.447245000	-7.359295000
 H	 6.780241000	 6.485654000	-6.993183000
 H	 5.347609000	 6.734510000	-7.998868000
 C	 5.017839000	 4.372647000	-6.388516000
 C	 3.336596000	 2.859509000	-5.521667000
 C	 4.506004000	 3.080750000	-6.250940000
 C	 3.177298000	 5.234088000	-5.080513000
 C	 2.674073000	 3.942193000	-4.936312000
 H	 2.653731000	 6.069973000	-4.631658000
 H	 5.941305000	 4.510718000	-6.938930000
 H	 5.030043000	 2.247450000	-6.710508000
 H	 2.943146000	 1.852614000	-5.412060000
 H	 1.760650000	 3.782063000	-4.369520000
 C	 5.655769000	 12.153279000	-6.443645000
 C	 6.034936000	 12.312748000	-7.783633000
 C	 6.533533000	 11.518593000	-5.557825000
 C	 7.275230000	 11.854068000	-8.228505000
 H	 5.353635000	 12.796190000	-8.480625000
 C	 7.774647000	 11.054010000	-6.004023000
 H	 6.240235000	 11.364482000	-4.524392000
 C	 8.149283000	 11.222405000	-7.338484000
 H	 7.555595000	 11.981102000	-9.270817000
 H	 8.436136000	 10.545942000	-5.308481000
 H	 9.111585000	 10.856538000	-7.686399000
 C	 1.937972000	 8.539723000	-1.723387000
 C	 1.908967000	 7.220650000	-2.188311000
 C	 0.727299000	 9.219758000	-1.521264000
 C	 0.688409000	 6.585101000	-2.437338000
 H	 2.843245000	 6.696070000	-2.360157000
 C	-0.491847000	 8.586382000	-1.766572000
 H	 0.736387000	 10.247389000	-1.164399000
 C	-0.513849000	 7.264018000	-2.224003000
 H	 0.679093000	 5.558779000	-2.794897000
 H	-1.422838000	 9.120528000	-1.596530000
 H	-1.462303000	 6.768489000	-2.413163000
 H	 6.595374000	 8.826528000	-6.554101000
 C	 1.878146000	 13.352581000	-2.291377000
 H	 1.223466000	 12.716559000	-2.896318000
 H	 1.810287000	 14.380390000	-2.659021000
 H	 1.536764000	 13.329370000	-1.253031000
 C	 4.257921000	 13.765370000	-1.490026000
 H	 5.302347000	 13.439356000	-1.539029000
 H	 3.925579000	 13.717926000	-0.451733000
 H	 4.198885000	 14.800326000	-1.830630000
 S	 5.988033000	 7.153100000	-4.311089000
 O	 6.748919000	 8.412197000	-4.520278000
 O	 5.108740000	 7.026882000	-3.131075000
 C	 7.162205000	 5.802129000	-4.271221000
 C	 8.409395000	 5.969360000	-4.880071000
 C	 6.797101000	 4.608225000	-3.642333000
 C	 9.310585000	 4.904431000	-4.860362000
 H	 8.669109000	 6.913108000	-5.347513000
 C	 7.710016000	 3.554406000	-3.630120000
 H	 5.822481000	 4.509412000	-3.177360000
 C	 8.959841000	 3.701475000	-4.240087000
 H	 10.285448000	 5.016611000	-5.325280000
 H	 7.444193000	 2.619634000	-3.145761000
 H	 9.665777000	 2.875823000	-4.228552000
 H	 1.735404000	 9.216196000	-6.045480000
 C	 0.050928000	 10.284928000	-7.315446000
 C	-1.419357000	 10.785757000	-7.137954000
 H	 0.742802000	 11.099974000	-7.549012000
 H	 0.139767000	 9.523444000	-8.095296000
 H	-1.490545000	 11.858531000	-7.343795000
 H	-2.091489000	 10.265409000	-7.827429000
 C	 0.460917000	 10.703640000	-4.959682000
 H	 0.820149000	 10.228031000	-4.043313000
 H	 1.172822000	 11.486507000	-5.235175000
 C	-0.996569000	 11.235486000	-4.817616000
 H	-1.369219000	 11.068828000	-3.801703000
 H	-1.041170000	 12.309966000	-5.022164000
 C	-1.848739000	 9.095777000	-5.484870000
 H	-2.187966000	 8.932686000	-4.456921000
 H	-2.551629000	 8.593374000	-6.156666000
 C	-0.404650000	 8.544251000	-5.678959000
 H	-0.007599000	 8.085513000	-4.770009000
 H	-0.342966000	 7.811932000	-6.489117000
 N	-1.890527000	 10.543385000	-5.762161000
 N	 0.490295000	 9.676857000	-6.035125000

-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

