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

TS_proS_base_v2_SP

1 1
 C	 4.248059000	 12.380221000	 5.710175000
 H	 5.128753000	 11.912087000	 6.153274000
 N	 3.766999000	 11.510243000	 4.598538000
 O	 3.886366000	 13.563770000	 3.703927000
 Cu	 3.552517000	 9.444494000	 4.755009000
 C	 4.607575000	 13.680328000	 4.968539000
 H	 4.287254000	 14.599189000	 5.459009000
 H	 5.674497000	 13.737442000	 4.734247000
 N	 2.858659000	 9.434445000	 2.791213000
 O	 2.128728000	 10.186090000	 0.809269000
 C	 3.551793000	 12.258778000	 3.582570000
 C	 2.895000000	 11.924161000	 2.258056000
 C	 2.645938000	 10.444571000	 2.027088000
 C	 1.838738000	 8.759203000	 0.767580000
 H	 2.216688000	 8.365273000	-0.176199000
 H	 0.752653000	 8.640340000	 0.816660000
 C	 2.561211000	 8.207349000	 2.023611000
 H	 1.883885000	 7.581968000	 2.612101000
 C	 2.677795000	 8.310653000	 6.312418000
 C	 3.848717000	 8.029171000	 6.591299000
 C	 5.179683000	 7.562067000	 6.966539000
 C	 5.527386000	 6.220411000	 6.334127000
 C	 5.394459000	 7.620594000	 8.508828000
 O	 4.941720000	 8.811025000	 9.111381000
 H	 6.454092000	 7.438036000	 8.733567000
 H	 4.815353000	 6.798562000	 8.939143000
 C	 6.361938000	 5.299168000	 6.984895000
 C	 6.251649000	 3.815491000	 5.074292000
 C	 6.716151000	 4.102888000	 6.359021000
 C	 5.063603000	 5.922901000	 5.043468000
 C	 5.423326000	 4.729885000	 4.418519000
 H	 4.434393000	 6.634820000	 4.521251000
 H	 6.752257000	 5.503502000	 7.974762000
 H	 7.361392000	 3.399517000	 6.877880000
 H	 6.533015000	 2.886164000	 4.586579000
 H	 5.060807000	 4.523973000	 3.416850000
 C	 3.139543000	 12.471738000	 6.745129000
 C	 3.107975000	 11.543336000	 7.792258000
 C	 2.087030000	 13.390056000	 6.618633000
 C	 2.052244000	 11.537801000	 8.706630000
 H	 3.894653000	 10.802126000	 7.877106000
 C	 1.033492000	 13.391116000	 7.535939000
 H	 2.076481000	 14.102211000	 5.797482000
 C	 1.013600000	 12.464980000	 8.583765000
 H	 2.044475000	 10.807849000	 9.511554000
 H	 0.227494000	 14.112412000	 7.429664000
 H	 0.193969000	 12.466062000	 9.297430000
 C	 3.821009000	 7.414105000	 1.704997000
 C	 3.684702000	 6.130096000	 1.156267000
 C	 5.103349000	 7.938341000	 1.899739000
 C	 4.810746000	 5.390689000	 0.791805000
 H	 2.690985000	 5.712667000	 1.007181000
 C	 6.232050000	 7.192959000	 1.544182000
 H	 5.223804000	 8.918256000	 2.346245000
 C	 6.090619000	 5.921577000	 0.985940000
 H	 4.690218000	 4.399636000	 0.362335000
 H	 7.221778000	 7.612700000	 1.703802000
 H	 6.968654000	 5.344477000	 0.708911000
 H	 5.498902000	 9.529534000	 8.759328000
 C	 1.524152000	 12.658216000	 2.229311000
 H	 0.882223000	 12.319538000	 3.049603000
 H	 1.681309000	 13.734990000	 2.329798000
 H	 1.018971000	 12.463559000	 1.280124000
 C	 3.799481000	 12.437041000	 1.104967000
 H	 4.764025000	 11.917897000	 1.108998000
 H	 3.312144000	 12.264583000	 0.143170000
 H	 3.977202000	 13.507629000	 1.224583000
 S	 6.396903000	 8.861091000	 6.192547000
 O	 6.482478000	 10.018062000	 7.127630000
 O	 5.941144000	 9.116896000	 4.801369000
 C	 7.993401000	 8.069678000	 6.111565000
 C	 8.854829000	 8.177643000	 7.206405000
 C	 8.314042000	 7.315887000	 4.978192000
 C	 10.076885000	 7.505813000	 7.158820000
 H	 8.580875000	 8.779596000	 8.066244000
 C	 9.538506000	 6.651508000	 4.949315000
 H	 7.617706000	 7.243646000	 4.150460000
 C	 10.413913000	 6.743492000	 6.036601000
 H	 10.763964000	 7.579981000	 7.996284000
 H	 9.806093000	 6.058972000	 4.079650000
 H	 11.364822000	 6.219312000	 6.008294000
 H	 1.362338000	 8.664085000	 6.132864000
 C	-2.034953000	 9.741416000	 6.811768000
 C	-0.628467000	 9.158581000	 7.150852000
 H	-2.198891000	 10.686435000	 7.339620000
 H	-2.826171000	 9.046582000	 7.110034000
 H	-0.072409000	 9.788989000	 7.849401000
 H	-0.683426000	 8.147341000	 7.563528000
 C	-1.134182000	 10.974754000	 4.960891000
 H	-1.237667000	 11.159074000	 3.886351000
 H	-1.328074000	 11.916635000	 5.483902000
 C	 0.289871000	 10.445630000	 5.300136000
 H	 0.928291000	 10.356961000	 4.418199000
 H	 0.806201000	 11.071691000	 6.027604000
 C	-0.503398000	 8.178204000	 4.924948000
 H	 0.123111000	 8.142056000	 4.028042000
 H	-0.527010000	 7.178098000	 5.367300000
 C	-1.931775000	 8.735558000	 4.632676000
 H	-2.061680000	 8.929021000	 3.562925000
 H	-2.697396000	 8.016456000	 4.940036000
 N	 0.164078000	 9.085930000	 5.894169000
 N	-2.158104000	 9.994570000	 5.364189000

-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

