%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	 4.235342000	 12.359253000	 5.679182000
 H	 5.116183000	 11.885181000	 6.115782000
 N	 3.724296000	 11.474067000	 4.594522000
 O	 3.890348000	 13.498122000	 3.640785000
 Cu	 3.522320000	 9.398547000	 4.771847000
 C	 4.607748000	 13.638064000	 4.905085000
 H	 4.294476000	 14.571324000	 5.372013000
 H	 5.675805000	 13.680766000	 4.673300000
 N	 2.856264000	 9.347213000	 2.813417000
 O	 2.092390000	 10.069275000	 0.833556000
 C	 3.529888000	 12.196916000	 3.556891000
 C	 2.878696000	 11.831820000	 2.237867000
 C	 2.625359000	 10.347396000	 2.040124000
 C	 1.806492000	 8.641554000	 0.816374000
 H	 2.161631000	 8.237467000	-0.131876000
 H	 0.722378000	 8.519530000	 0.895355000
 C	 2.563209000	 8.109452000	 2.059508000
 H	 1.908285000	 7.475960000	 2.663887000
 C	 2.675776000	 8.423714000	 6.455610000
 C	 3.839364000	 8.074700000	 6.682078000
 C	 5.173893000	 7.585937000	 7.009236000
 C	 5.496441000	 6.251366000	 6.351052000
 C	 5.434389000	 7.629880000	 8.544897000
 O	 4.994528000	 8.813198000	 9.170068000
 H	 6.500958000	 7.448894000	 8.735945000
 H	 4.871394000	 6.801575000	 8.984491000
 C	 6.359390000	 5.326245000	 6.957946000
 C	 6.184016000	 3.865650000	 5.034099000
 C	 6.694901000	 4.139450000	 6.304199000
 C	 4.983978000	 5.965330000	 5.076380000
 C	 5.326119000	 4.783134000	 4.422103000
 H	 4.330314000	 6.678646000	 4.587472000
 H	 6.787757000	 5.521788000	 7.933983000
 H	 7.363239000	 3.433430000	 6.789005000
 H	 6.452572000	 2.944801000	 4.523581000
 H	 4.927796000	 4.588698000	 3.431698000
 C	 3.151837000	 12.490498000	 6.736183000
 C	 3.126173000	 11.577709000	 7.797318000
 C	 2.118574000	 13.431934000	 6.624123000
 C	 2.093017000	 11.607157000	 8.736477000
 H	 3.900221000	 10.822545000	 7.874972000
 C	 1.089165000	 13.469984000	 7.567871000
 H	 2.103509000	 14.133896000	 5.794303000
 C	 1.073236000	 12.556725000	 8.627059000
 H	 2.088741000	 10.887660000	 9.550895000
 H	 0.297974000	 14.209021000	 7.472605000
 H	 0.272017000	 12.586005000	 9.360800000
 C	 3.829849000	 7.335970000	 1.718523000
 C	 3.702822000	 6.062378000	 1.143630000
 C	 5.108329000	 7.866664000	 1.920779000
 C	 4.833725000	 5.339585000	 0.761403000
 H	 2.712211000	 5.640022000	 0.987754000
 C	 6.241831000	 7.138323000	 1.545519000
 H	 5.222234000	 8.838086000	 2.387104000
 C	 6.109579000	 5.877137000	 0.962474000
 H	 4.719792000	 4.356748000	 0.311782000
 H	 7.228546000	 7.563881000	 1.708635000
 H	 6.991583000	 5.313820000	 0.670167000
 H	 5.531504000	 9.538946000	 8.801849000
 C	 1.514682000	 12.575638000	 2.176682000
 H	 0.859952000	 12.259453000	 2.995259000
 H	 1.679866000	 13.652966000	 2.257011000
 H	 1.019092000	 12.365698000	 1.225764000
 C	 3.796920000	 12.305569000	 1.077868000
 H	 4.758735000	 11.782237000	 1.106360000
 H	 3.317181000	 12.106786000	 0.117319000
 H	 3.978971000	 13.378332000	 1.166931000
 S	 6.378230000	 8.887450000	 6.214646000
 O	 6.476135000	 10.043339000	 7.149667000
 O	 5.898035000	 9.144361000	 4.831171000
 C	 7.976927000	 8.103931000	 6.103724000
 C	 8.864782000	 8.231017000	 7.175222000
 C	 8.276517000	 7.342696000	 4.969546000
 C	 10.093052000	 7.572898000	 7.101454000
 H	 8.606609000	 8.838718000	 8.035802000
 C	 9.507473000	 6.692285000	 4.914363000
 H	 7.559915000	 7.253921000	 4.161115000
 C	 10.410126000	 6.805039000	 5.977165000
 H	 10.800846000	 7.662701000	 7.919934000
 H	 9.759148000	 6.094962000	 4.043221000
 H	 11.366562000	 6.292565000	 5.928069000
 H	 1.364566000	 8.789932000	 6.266412000
 C	-2.104518000	 9.760024000	 6.729710000
 C	-0.703080000	 9.233834000	 7.169248000
 H	-2.328363000	 10.715806000	 7.214178000
 H	-2.889989000	 9.049710000	 7.005836000
 H	-0.216832000	 9.892445000	 7.893749000
 H	-0.749084000	 8.226363000	 7.592102000
 C	-1.144773000	 10.971918000	 4.892764000
 H	-1.180901000	 11.103667000	 3.806228000
 H	-1.416874000	 11.925918000	 5.355518000
 C	 0.274319000	 10.527235000	 5.354014000
 H	 0.985661000	 10.457150000	 4.527392000
 H	 0.697107000	 11.192823000	 6.106346000
 C	-0.389725000	 8.220663000	 4.974585000
 H	 0.290664000	 8.214885000	 4.117241000
 H	-0.380423000	 7.224604000	 5.426801000
 C	-1.827754000	 8.692376000	 4.595597000
 H	-1.915096000	 8.841503000	 3.514385000
 H	-2.570969000	 7.946264000	 4.893674000
 N	 0.170658000	 9.174520000	 5.967470000
 N	-2.150036000	 9.962249000	 5.269603000

-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

