%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	 4.244330000	 12.635112000	-6.032105000
 H	 3.481497000	 12.437039000	-6.789868000
 N	 3.793049000	 12.042504000	-4.755554000
 O	 4.058943000	 14.215151000	-4.271744000
 Cu	 3.515161000	 10.018810000	-4.436649000
 C	 4.304380000	 14.153937000	-5.707220000
 H	 3.518217000	 14.729243000	-6.202049000
 H	 5.277368000	 14.608822000	-5.898689000
 N	 3.498052000	 10.356149000	-2.401975000
 O	 3.378552000	 11.472255000	-0.461369000
 C	 3.759421000	 12.968193000	-3.866227000
 C	 3.342049000	 12.884075000	-2.407125000
 C	 3.446867000	 11.491806000	-1.808140000
 C	 3.553219000	 10.079417000	-0.057616000
 H	 4.563964000	 9.981155000	 0.347644000
 H	 2.819404000	 9.858725000	 0.717584000
 C	 3.366086000	 9.289252000	-1.369566000
 H	 4.167777000	 8.566654000	-1.523339000
 C	 2.856558000	 8.527970000	-5.618478000
 C	 3.791247000	 7.731343000	-5.709644000
 C	 4.871764000	 6.764145000	-5.811719000
 C	 4.381786000	 5.325800000	-5.699643000
 C	 5.747543000	 7.042124000	-7.074868000
 O	 5.970338000	 8.403104000	-7.337017000
 H	 6.690126000	 6.483153000	-6.997477000
 H	 5.196275000	 6.638340000	-7.929172000
 C	 5.093439000	 4.270854000	-6.291153000
 C	 3.511283000	 2.669226000	-5.398436000
 C	 4.656375000	 2.953105000	-6.144837000
 C	 3.228982000	 5.031732000	-4.954969000
 C	 2.799227000	 3.714220000	-4.803209000
 H	 2.666511000	 5.838848000	-4.500677000
 H	 6.000016000	 4.461938000	-6.853983000
 H	 5.218885000	 2.149130000	-6.611070000
 H	 3.175231000	 1.642442000	-5.282730000
 H	 1.905007000	 3.505076000	-4.222123000
 C	 5.565142000	 12.055616000	-6.504835000
 C	 5.905610000	 12.159409000	-7.860427000
 C	 6.470898000	 11.464276000	-5.617138000
 C	 7.136716000	 11.690379000	-8.319516000
 H	 5.200510000	 12.606302000	-8.558087000
 C	 7.702692000	 10.988623000	-6.077396000
 H	 6.206343000	 11.352389000	-4.570562000
 C	 8.039562000	 11.103435000	-7.427659000
 H	 7.387435000	 11.773782000	-9.373691000
 H	 8.386505000	 10.514281000	-5.379717000
 H	 8.995095000	 10.729891000	-7.785961000
 C	 2.023421000	 8.599105000	-1.536072000
 C	 1.960751000	 7.339384000	-2.142650000
 C	 0.832875000	 9.226495000	-1.141528000
 C	 0.729343000	 6.708403000	-2.340653000
 H	 2.880228000	 6.859549000	-2.461366000
 C	-0.397093000	 8.593748000	-1.329962000
 H	 0.861698000	 10.213599000	-0.686087000
 C	-0.452195000	 7.331358000	-1.930649000
 H	 0.695106000	 5.729908000	-2.812927000
 H	-1.311865000	 9.086003000	-1.011183000
 H	-1.409560000	 6.838546000	-2.077238000
 H	 6.400607000	 8.805670000	-6.560636000
 C	 1.838134000	 13.287009000	-2.346030000
 H	 1.225135000	 12.593627000	-2.930859000
 H	 1.711757000	 14.297177000	-2.746444000
 H	 1.494626000	 13.277633000	-1.307831000
 C	 4.188550000	 13.870248000	-1.566967000
 H	 5.249800000	 13.602129000	-1.599073000
 H	 3.855547000	 13.849514000	-0.528018000
 H	 4.073638000	 14.884897000	-1.951488000
 S	 5.988990000	 7.109338000	-4.273435000
 O	 6.677678000	 8.400963000	-4.528495000
 O	 5.172264000	 6.951681000	-3.052423000
 C	 7.231838000	 5.820223000	-4.281715000
 C	 8.432680000	 6.042858000	-4.962328000
 C	 6.963178000	 4.616278000	-3.624480000
 C	 9.385302000	 5.023782000	-4.986781000
 H	 8.617935000	 6.993867000	-5.450681000
 C	 7.926820000	 3.608985000	-3.656632000
 H	 6.022588000	 4.473542000	-3.104147000
 C	 9.130791000	 3.811289000	-4.338612000
 H	 10.325417000	 5.179159000	-5.507613000
 H	 7.735822000	 2.667139000	-3.151040000
 H	 9.876389000	 3.021480000	-4.361779000
 H	 1.675613000	 9.074226000	-5.844641000
 N	 0.480303000	 9.703444000	-5.983039000
 C	-0.477147000	 8.796740000	-6.665548000
 C	 0.759748000	 10.946764000	-6.750746000
 C	 0.156467000	 9.992327000	-4.562142000
 H	-1.433250000	 9.316217000	-6.816414000
 C	-0.686574000	 7.480166000	-5.921401000
 H	 1.373520000	 11.574398000	-6.096363000
 C	 1.511811000	 10.702478000	-8.058340000
 H	 0.162341000	 9.042131000	-4.026304000
 H	 1.005776000	 10.565362000	-4.170797000
 C	-1.151197000	 10.738596000	-4.313560000
 H	-1.221888000	 7.615186000	-4.976938000
 H	-1.281546000	 6.807207000	-6.548444000
 H	 0.270134000	 6.990777000	-5.708624000
 H	 2.434726000	 10.138571000	-7.887253000
 H	 0.907370000	 10.164635000	-8.795192000
 H	 1.780965000	 11.668698000	-8.499693000
 H	-1.271312000	 10.901359000	-3.237046000
 H	-1.167673000	 11.716697000	-4.805861000
 H	-2.017131000	 10.164105000	-4.660376000
 H	-0.178702000	 11.483548000	-6.941068000
 H	-0.060062000	 8.585596000	-7.653300000

-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

