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

TS_proS_base_v1_SP

1 1
 C	 4.224977000	 12.387064000	 5.604800000
 H	 5.038091000	 11.832358000	 6.077387000
 N	 3.740573000	 11.587061000	 4.453046000
 O	 4.322894000	 13.550848000	 3.536593000
 Cu	 3.471147000	 9.516164000	 4.552158000
 C	 4.750184000	 13.678760000	 4.925831000
 H	 4.323456000	 14.600239000	 5.324406000
 H	 5.840989000	 13.743052000	 4.929837000
 N	 3.198178000	 9.499642000	 2.507176000
 O	 2.598897000	 10.285422000	 0.495230000
 C	 3.820849000	 12.305620000	 3.397746000
 C	 3.361688000	 11.987350000	 1.988824000
 C	 3.050502000	 10.521819000	 1.743208000
 C	 2.259996000	 8.870257000	 0.432438000
 H	 2.652278000	 8.470486000	-0.502854000
 H	 1.169338000	 8.790325000	 0.449939000
 C	 2.922894000	 8.288602000	 1.705878000
 H	 2.215225000	 7.659331000	 2.253449000
 C	 2.551956000	 8.564971000	 6.145788000
 C	 3.664278000	 8.126656000	 6.459719000
 C	 4.946988000	 7.557579000	 6.848417000
 C	 5.275378000	 6.264607000	 6.113863000
 C	 5.080409000	 7.465565000	 8.399364000
 O	 4.599160000	 8.594080000	 9.087078000
 H	 6.127690000	 7.254173000	 8.656735000
 H	 4.479465000	 6.608705000	 8.717628000
 C	 6.075014000	 5.272553000	 6.702727000
 C	 5.963172000	 3.946770000	 4.678863000
 C	 6.410071000	 4.120038000	 5.990263000
 C	 4.827565000	 6.078748000	 4.797372000
 C	 5.170158000	 4.931204000	 4.084243000
 H	 4.222788000	 6.842730000	 4.322526000
 H	 6.456608000	 5.390358000	 7.710306000
 H	 7.028413000	 3.361708000	 6.462364000
 H	 6.231787000	 3.052411000	 4.123192000
 H	 4.824261000	 4.816586000	 3.062119000
 C	 3.111013000	 12.593030000	 6.613313000
 C	 3.183078000	 11.989482000	 7.872784000
 C	 1.992900000	 13.378945000	 6.296699000
 C	 2.173574000	 12.193695000	 8.817605000
 H	 4.033240000	 11.357697000	 8.110880000
 C	 0.983663000	 13.585462000	 7.237969000
 H	 1.915719000	 13.839464000	 5.314084000
 C	 1.077127000	 13.000105000	 8.505828000
 H	 2.246013000	 11.721794000	 9.793744000
 H	 0.125725000	 14.202592000	 6.984695000
 H	 0.294283000	 13.165588000	 9.240954000
 C	 4.192436000	 7.493072000	 1.427266000
 C	 4.087597000	 6.290770000	 0.711734000
 C	 5.455438000	 7.931312000	 1.839699000
 C	 5.227063000	 5.549110000	 0.396791000
 H	 3.108295000	 5.940571000	 0.391571000
 C	 6.596700000	 7.185165000	 1.527587000
 H	 5.547210000	 8.842457000	 2.419266000
 C	 6.488246000	 5.996193000	 0.804700000
 H	 5.130281000	 4.622466000	-0.162728000
 H	 7.571625000	 7.538846000	 1.853103000
 H	 7.376682000	 5.419332000	 0.562571000
 H	 5.151498000	 9.346275000	 8.805292000
 C	 2.084223000	 12.828995000	 1.720800000
 H	 1.279636000	 12.544360000	 2.406482000
 H	 2.307708000	 13.889547000	 1.863372000
 H	 1.744432000	 12.676106000	 0.693857000
 C	 4.482559000	 12.386245000	 0.989412000
 H	 5.396348000	 11.813526000	 1.181539000
 H	 4.154190000	 12.190787000	-0.033708000
 H	 4.707530000	 13.449774000	 1.091325000
 S	 6.248426000	 8.879300000	 6.268191000
 O	 6.285168000	 9.954626000	 7.298918000
 O	 5.907718000	 9.257209000	 4.873212000
 C	 7.833138000	 8.058446000	 6.243775000
 C	 8.642694000	 8.114832000	 7.381424000
 C	 8.199117000	 7.340900000	 5.100542000
 C	 9.858245000	 7.429291000	 7.366272000
 H	 8.335080000	 8.690129000	 8.248069000
 C	 9.415625000	 6.661813000	 5.104379000
 H	 7.542041000	 7.305554000	 4.239073000
 C	 10.239877000	 6.703672000	 6.233988000
 H	 10.505572000	 7.464323000	 8.237302000
 H	 9.715876000	 6.096234000	 4.227382000
 H	 11.185402000	 6.169060000	 6.231050000
 H	 1.207579000	 8.815496000	 6.096510000
 N	-0.082422000	 8.960843000	 6.153264000
 C	-0.547692000	 9.225556000	 4.766046000
 C	-0.242197000	 10.094142000	 7.106884000
 C	-0.492189000	 7.621350000	 6.660694000
 H	-1.642230000	 9.265212000	 4.737208000
 C	 0.046175000	 10.494698000	 4.156493000
 H	 0.495429000	 10.845156000	 6.812047000
 C	-1.621926000	 10.744334000	 7.204085000
 H	-0.120473000	 6.900740000	 5.922592000
 H	 0.079371000	 7.456014000	 7.580748000
 C	-1.979301000	 7.382669000	 6.915763000
 H	-0.326343000	 11.404423000	 4.635966000
 H	 1.136503000	 10.497113000	 4.223353000
 H	-0.230513000	 10.536126000	 3.097099000
 H	-1.956149000	 11.150896000	 6.244251000
 H	-2.388240000	 10.056427000	 7.568653000
 H	-1.557428000	 11.579361000	 7.910569000
 H	-2.131003000	 6.320437000	 7.139798000
 H	-2.344570000	 7.955634000	 7.772192000
 H	-2.594002000	 7.628029000	 6.043519000
 H	 0.073177000	 9.718393000	 8.084728000
 H	-0.236376000	 8.356718000	 4.174684000

-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

