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

TS_proR_base_v4_SP

1 1
 C	 4.258234000	 12.798229000	-5.882268000
 H	 3.485135000	 12.632209000	-6.637905000
 N	 3.824186000	 12.163604000	-4.620336000
 O	 4.171915000	 14.305415000	-4.054821000
 Cu	 3.576961000	 10.109027000	-4.376846000
 C	 4.331311000	 14.303306000	-5.503502000
 H	 3.512135000	 14.889813000	-5.927296000
 H	 5.287477000	 14.773985000	-5.735812000
 N	 3.565123000	 10.377500000	-2.339499000
 O	 3.338015000	 11.410619000	-0.362601000
 C	 3.850073000	 13.048906000	-3.692110000
 C	 3.502970000	 12.913810000	-2.220277000
 C	 3.497472000	 11.487361000	-1.699828000
 C	 3.438887000	 9.999103000	-0.007391000
 H	 4.398685000	 9.854892000	 0.495893000
 H	 2.621508000	 9.765920000	 0.675645000
 C	 3.363605000	 9.267842000	-1.367897000
 H	 4.181204000	 8.558009000	-1.491002000
 C	 2.977820000	 8.781869000	-5.752450000
 C	 3.894343000	 7.959058000	-5.801806000
 C	 4.903580000	 6.913671000	-5.875533000
 C	 4.294330000	 5.520789000	-5.757374000
 C	 5.815007000	 7.107794000	-7.128382000
 O	 6.155099000	 8.443699000	-7.394988000
 H	 6.705396000	 6.471231000	-7.032964000
 H	 5.243640000	 6.744269000	-7.987651000
 C	 4.924858000	 4.400825000	-6.320417000
 C	 3.185378000	 2.954087000	-5.453101000
 C	 4.369459000	 3.128150000	-6.171859000
 C	 3.102868000	 5.336787000	-5.038148000
 C	 2.553970000	 4.064555000	-4.886081000
 H	 2.604171000	 6.194067000	-4.603009000
 H	 5.856277000	 4.502568000	-6.865383000
 H	 4.870066000	 2.272550000	-6.616375000
 H	 2.756945000	 1.962205000	-5.337806000
 H	 1.628347000	 3.943899000	-4.329062000
 C	 5.570599000	 12.225560000	-6.390407000
 C	 5.900056000	 12.379615000	-7.744249000
 C	 6.477482000	 11.586856000	-5.537322000
 C	 7.119069000	 11.911237000	-8.235147000
 H	 5.195946000	 12.865840000	-8.416104000
 C	 7.697321000	 11.112482000	-6.029446000
 H	 6.222760000	 11.435984000	-4.493171000
 C	 8.021914000	 11.274951000	-7.377563000
 H	 7.360261000	 12.033691000	-9.287760000
 H	 8.380725000	 10.600728000	-5.358400000
 H	 8.967399000	 10.900857000	-7.760979000
 C	 2.043986000	 8.573048000	-1.649579000
 C	 2.023169000	 7.249734000	-2.102110000
 C	 0.830800000	 9.257438000	-1.481905000
 C	 0.807709000	 6.612747000	-2.370714000
 H	 2.960075000	 6.724428000	-2.255543000
 C	-0.383180000	 8.621765000	-1.744023000
 H	 0.834324000	 10.290200000	-1.140031000
 C	-0.397610000	 7.294761000	-2.188544000
 H	 0.806997000	 5.583479000	-2.720321000
 H	-1.316398000	 9.159582000	-1.601870000
 H	-1.342704000	 6.798603000	-2.392515000
 H	 6.575691000	 8.823780000	-6.601873000
 C	 2.063399000	 13.477603000	-2.038385000
 H	 1.339980000	 12.890017000	-2.613430000
 H	 2.029013000	 14.514982000	-2.382761000
 H	 1.784839000	 13.449281000	-0.981767000
 C	 4.507374000	 13.745019000	-1.381164000
 H	 5.527059000	 13.363486000	-1.501172000
 H	 4.237030000	 13.692541000	-0.325110000
 H	 4.485670000	 14.789059000	-1.698004000
 S	 6.020595000	 7.186913000	-4.328823000
 O	 6.790283000	 8.432131000	-4.581811000
 O	 5.183696000	 7.085938000	-3.116507000
 C	 7.175039000	 5.817719000	-4.317076000
 C	 8.399046000	 5.955809000	-4.978326000
 C	 6.817235000	 4.638647000	-3.656745000
 C	 9.282976000	 4.876331000	-4.980510000
 H	 8.654896000	 6.888717000	-5.469230000
 C	 7.713007000	 3.570063000	-3.666631000
 H	 5.861663000	 4.562535000	-3.149785000
 C	 8.938856000	 3.687947000	-4.329186000
 H	 10.239725000	 4.966229000	-5.486088000
 H	 7.452710000	 2.646783000	-3.157797000
 H	 9.631456000	 2.851027000	-4.334338000
 H	 1.738905000	 9.184636000	-5.971843000
 N	 0.459516000	 9.564023000	-6.109437000
 C	-0.339853000	 8.342110000	-5.831865000
 C	 0.384821000	 10.092986000	-7.494449000
 C	 0.364922000	 10.577314000	-5.026082000
 H	-0.105567000	 8.062112000	-4.799895000
 C	-0.013099000	 7.177813000	-6.763868000
 H	 0.754988000	 9.301036000	-8.152432000
 C	-0.984405000	 10.572043000	-7.972875000
 H	 0.957184000	 10.177939000	-4.190520000
 H	 0.884964000	 11.471553000	-5.382571000
 C	-1.028605000	 10.936291000	-4.510857000
 H	 1.060157000	 6.963523000	-6.778909000
 H	-0.530073000	 6.281929000	-6.402616000
 H	-0.346957000	 7.360366000	-7.790404000
 H	-1.745577000	 9.790019000	-7.878590000
 H	-1.324628000	 11.454593000	-7.423388000
 H	-0.917804000	 10.844128000	-9.032565000
 H	-0.923922000	 11.687325000	-3.718641000
 H	-1.669454000	 11.357089000	-5.290025000
 H	-1.534792000	 10.071069000	-4.073796000
 H	 1.115050000	 10.908269000	-7.548677000
 H	-1.410388000	 8.572697000	-5.872793000

-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

