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

TS_proR_base_v2_SP

1 1
 C	 4.048508000	 12.642268000	-5.947761000
 H	 3.249124000	 12.430432000	-6.663536000
 N	 3.697859000	 12.026802000	-4.649753000
 O	 4.062126000	 14.182309000	-4.152500000
 Cu	 3.455921000	 9.990753000	-4.376163000
 C	 4.087847000	 14.156055000	-5.608750000
 H	 3.205003000	 14.693878000	-5.964980000
 H	 4.994832000	 14.663676000	-5.938837000
 N	 3.495446000	 10.293839000	-2.323782000
 O	 3.329162000	 11.368863000	-0.361799000
 C	 3.781987000	 12.930517000	-3.741256000
 C	 3.586671000	 12.830067000	-2.239610000
 C	 3.481366000	 11.415224000	-1.702601000
 C	 3.380660000	 9.960124000	 0.015348000
 H	 4.347208000	 9.784194000	 0.495282000
 H	 2.574812000	 9.771199000	 0.725209000
 C	 3.243981000	 9.212524000	-1.328653000
 H	 4.020124000	 8.456930000	-1.451194000
 C	 2.802806000	 8.494982000	-5.556180000
 C	 3.749366000	 7.713809000	-5.662773000
 C	 4.851260000	 6.771062000	-5.774044000
 C	 4.401059000	 5.319094000	-5.672451000
 C	 5.722112000	 7.077168000	-7.033919000
 O	 5.903613000	 8.444178000	-7.294134000
 H	 6.681286000	 6.547597000	-6.953077000
 H	 5.187149000	 6.657379000	-7.890933000
 C	 5.148798000	 4.288570000	-6.263149000
 C	 3.614028000	 2.635140000	-5.383200000
 C	 4.753411000	 2.957288000	-6.122768000
 C	 3.253131000	 4.986634000	-4.937068000
 C	 2.864999000	 3.655438000	-4.790789000
 H	 2.660602000	 5.775108000	-4.488249000
 H	 6.052281000	 4.509816000	-6.819634000
 H	 5.344267000	 2.172900000	-6.587313000
 H	 3.310784000	 1.597835000	-5.270747000
 H	 1.974772000	 3.415926000	-4.215431000
 C	 5.360791000	 12.102895000	-6.492669000
 C	 5.636119000	 12.237696000	-7.860051000
 C	 6.323510000	 11.523344000	-5.657862000
 C	 6.856911000	 11.809980000	-8.383116000
 H	 4.889679000	 12.679025000	-8.517155000
 C	 7.545660000	 11.091037000	-6.181813000
 H	 6.113234000	 11.387640000	-4.602186000
 C	 7.816131000	 11.235212000	-7.544020000
 H	 7.056415000	 11.917692000	-9.445977000
 H	 8.275722000	 10.629134000	-5.523402000
 H	 8.763892000	 10.894277000	-7.951885000
 C	 1.885777000	 8.594670000	-1.606452000
 C	 1.804432000	 7.349701000	-2.239747000
 C	 0.704260000	 9.290475000	-1.311573000
 C	 0.561002000	 6.803863000	-2.570346000
 H	 2.719282000	 6.818474000	-2.482935000
 C	-0.538612000	 8.743837000	-1.634348000
 H	 0.752276000	 10.266508000	-0.834116000
 C	-0.613081000	 7.498589000	-2.267949000
 H	 0.510280000	 5.836767000	-3.063818000
 H	-1.447266000	 9.290239000	-1.397009000
 H	-1.580508000	 7.072556000	-2.520082000
 H	 6.325633000	 8.856628000	-6.518633000
 C	 2.266143000	 13.572863000	-1.888305000
 H	 1.406516000	 13.080624000	-2.355896000
 H	 2.318472000	 14.605111000	-2.243502000
 H	 2.121131000	 13.579548000	-0.805445000
 C	 4.788026000	 13.522900000	-1.539660000
 H	 5.727578000	 13.019085000	-1.790945000
 H	 4.650317000	 13.489297000	-0.457036000
 H	 4.853797000	 14.566086000	-1.854654000
 S	 5.957242000	 7.134700000	-4.230804000
 O	 6.633644000	 8.433110000	-4.487605000
 O	 5.132587000	 6.971190000	-3.016032000
 C	 7.216814000	 5.861645000	-4.224936000
 C	 8.416159000	 6.093655000	-4.904993000
 C	 6.962523000	 4.660243000	-3.557562000
 C	 9.382028000	 5.086867000	-4.918354000
 H	 8.590525000	 7.042883000	-5.400584000
 C	 7.939205000	 3.665363000	-3.578462000
 H	 6.022704000	 4.510030000	-3.037989000
 C	 9.141884000	 3.877011000	-4.259913000
 H	 10.321217000	 5.249837000	-5.438569000
 H	 7.759288000	 2.725666000	-3.064870000
 H	 9.897626000	 3.096680000	-4.274527000
 H	 1.599805000	 9.020573000	-5.783736000
 N	 0.433115000	 9.601931000	-6.033676000
 C	-0.498819000	 8.449612000	-6.135601000
 C	 0.745887000	 10.317677000	-7.296535000
 C	 0.297462000	 10.452765000	-4.824324000
 H	 0.050975000	 7.659713000	-6.663516000
 C	-1.832039000	 8.689580000	-6.842389000
 H	 0.716776000	 9.570676000	-8.096152000
 C	-0.121618000	 11.523219000	-7.654850000
 H	 0.685408000	 9.857063000	-3.989555000
 H	 0.989009000	 11.290872000	-4.956238000
 C	-1.097567000	 10.957232000	-4.460477000
 H	-1.685432000	 8.958542000	-7.893416000
 H	-2.414297000	 7.760838000	-6.818849000
 H	-2.425765000	 9.472752000	-6.364363000
 H	-1.178369000	 11.262581000	-7.756679000
 H	-0.032152000	 12.319692000	-6.908600000
 H	 0.221010000	 11.930011000	-8.613540000
 H	-1.019579000	 11.581472000	-3.562533000
 H	-1.548351000	 11.558941000	-5.253854000
 H	-1.772022000	 10.129102000	-4.223592000
 H	 1.792007000	 10.642792000	-7.204166000
 H	-0.658298000	 8.093697000	-5.112869000

-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

