%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_re_SP

1 1
 C	 4.458657000	 12.675146000	-5.927777000
 H	 3.719031000	 12.465679000	-6.706266000
 N	 3.980309000	 12.079882000	-4.662762000
 O	 4.232632000	 14.252524000	-4.172985000
 Cu	 3.417428000	 10.101523000	-4.416144000
 C	 4.489162000	 14.195131000	-5.605864000
 H	 3.695348000	 14.754692000	-6.106738000
 H	 5.454952000	 14.667407000	-5.791311000
 N	 3.424376000	 10.396414000	-2.358938000
 O	 3.500473000	 11.480085000	-0.397522000
 C	 3.924960000	 13.005240000	-3.773927000
 C	 3.493007000	 12.927015000	-2.319307000
 C	 3.495885000	 11.519749000	-1.745168000
 C	 3.564984000	 10.072630000	-0.017619000
 H	 4.562105000	 9.890002000	 0.391075000
 H	 2.812303000	 9.897346000	 0.751826000
 C	 3.318651000	 9.313322000	-1.342920000
 H	 4.111036000	 8.591444000	-1.542235000
 C	 2.605015000	 8.599460000	-5.478876000
 C	 3.592938000	 7.868382000	-5.594517000
 C	 4.710678000	 6.954817000	-5.782735000
 C	 4.267039000	 5.496513000	-5.775538000
 C	 5.552805000	 7.361615000	-7.033348000
 O	 5.723789000	 8.745706000	-7.188108000
 H	 6.514756000	 6.830769000	-7.014139000
 H	 4.999914000	 7.009143000	-7.909109000
 C	 4.961466000	 4.523649000	-6.510755000
 C	 3.502374000	 2.793988000	-5.648283000
 C	 4.576470000	 3.183148000	-6.450414000
 C	 3.183980000	 5.097680000	-4.976275000
 C	 2.807152000	 3.756922000	-4.911334000
 H	 2.635872000	 5.841386000	-4.408836000
 H	 5.814998000	 4.794513000	-7.121531000
 H	 5.125129000	 2.443483000	-7.026719000
 H	 3.207889000	 1.749296000	-5.598569000
 H	 1.967863000	 3.464947000	-4.285938000
 C	 5.801939000	 12.114326000	-6.359532000
 C	 6.206591000	 12.272650000	-7.692137000
 C	 6.663535000	 11.484621000	-5.455186000
 C	 7.456269000	 11.817106000	-8.112263000
 H	 5.537666000	 12.753470000	-8.402961000
 C	 7.913103000	 11.019298000	-5.877972000
 H	 6.349600000	 11.330069000	-4.428600000
 C	 8.313871000	 11.187460000	-7.204769000
 H	 7.756917000	 11.944659000	-9.148872000
 H	 8.563181000	 10.515771000	-5.168391000
 H	 9.284524000	 10.825131000	-7.532889000
 C	 1.973122000	 8.620294000	-1.454539000
 C	 1.893000000	 7.324536000	-1.977879000
 C	 0.794844000	 9.273456000	-1.066035000
 C	 0.655315000	 6.685984000	-2.100942000
 H	 2.802292000	 6.820566000	-2.288759000
 C	-0.440933000	 8.635771000	-1.182841000
 H	 0.840220000	 10.286342000	-0.672096000
 C	-0.513647000	 7.337716000	-1.700200000
 H	 0.606688000	 5.677088000	-2.502637000
 H	-1.346163000	 9.150490000	-0.872006000
 H	-1.475420000	 6.839485000	-1.788656000
 H	 6.200896000	 9.089779000	-6.411045000
 C	 2.030161000	 13.458948000	-2.250639000
 H	 1.371245000	 12.895533000	-2.918000000
 H	 2.011488000	 14.510891000	-2.549788000
 H	 1.657292000	 13.382182000	-1.225044000
 C	 4.420843000	 13.826791000	-1.465174000
 H	 5.454540000	 13.466396000	-1.495964000
 H	 4.082910000	 13.826275000	-0.427676000
 H	 4.396389000	 14.850797000	-1.840835000
 S	 5.855801000	 7.198658000	-4.245822000
 O	 6.557388000	 8.495646000	-4.429715000
 O	 5.053939000	 6.975255000	-3.025123000
 C	 7.087422000	 5.901620000	-4.349215000
 C	 8.292764000	 6.164803000	-5.006622000
 C	 6.808770000	 4.655162000	-3.781291000
 C	 9.239080000	 5.143799000	-5.101266000
 H	 8.487441000	 7.148264000	-5.420800000
 C	 7.765661000	 3.646347000	-3.883267000
 H	 5.865000000	 4.480876000	-3.276631000
 C	 8.973911000	 3.889191000	-4.544346000
 H	 10.182545000	 5.330499000	-5.605606000
 H	 7.566341000	 2.671494000	-3.448452000
 H	 9.714366000	 3.098036000	-4.621826000
 H	 1.332303000	 9.032594000	-5.701406000
 N	 0.097631000	 9.344172000	-6.005040000
 C	 0.111506000	 10.581389000	-6.825875000
 C	-0.403583000	 8.181552000	-6.758569000
 C	-0.649218000	 9.550738000	-4.739138000
 C	 0.626544000	 11.753977000	-5.995673000
 H	 0.768431000	 10.410790000	-7.685287000
 H	-0.905001000	 10.783663000	-7.188887000
 H	-0.325325000	 7.292021000	-6.127127000
 H	-1.447941000	 8.328372000	-7.057732000
 H	 0.216111000	 8.041968000	-7.648726000
 C	-0.096332000	 10.765713000	-4.002769000
 H	-1.714210000	 9.690959000	-4.967691000
 H	-0.530748000	 8.654645000	-4.123782000
 H	 0.555379000	 12.679135000	-6.574351000
 H	 1.680430000	 11.587591000	-5.728099000
 O	-0.148475000	 11.937632000	-4.813923000
 H	-0.694892000	 10.964314000	-3.111508000
 H	 0.938990000	 10.570189000	-3.687048000

-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

