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

TS_proR_base_v3_SP

1 1
 C	 4.008496000	 12.775853000	-5.830423000
 H	 3.186362000	 12.606753000	-6.530149000
 N	 3.672930000	 12.140294000	-4.538375000
 O	 4.172510000	 14.259619000	-3.999501000
 Cu	 3.406903000	 10.081661000	-4.301482000
 C	 4.104764000	 14.277459000	-5.454681000
 H	 3.211967000	 14.842987000	-5.736952000
 H	 4.999089000	 14.776853000	-5.828267000
 N	 3.514294000	 10.344229000	-2.269624000
 O	 3.540104000	 11.353290000	-0.267065000
 C	 3.846228000	 13.010851000	-3.611083000
 C	 3.705587000	 12.871358000	-2.107279000
 C	 3.592270000	 11.441984000	-1.610844000
 C	 3.480118000	 9.935233000	 0.067708000
 H	 4.410504000	 9.676972000	 0.578781000
 H	 2.634647000	 9.786767000	 0.741224000
 C	 3.331621000	 9.228913000	-1.303579000
 H	 4.133338000	 8.510251000	-1.472711000
 C	 2.931167000	 8.716983000	-5.676210000
 C	 3.831507000	 7.878627000	-5.746266000
 C	 4.863675000	 6.857778000	-5.807504000
 C	 4.301785000	 5.450090000	-5.648855000
 C	 5.765918000	 7.048232000	-7.067426000
 O	 6.053470000	 8.386955000	-7.377529000
 H	 6.680706000	 6.450633000	-6.951644000
 H	 5.209750000	 6.636054000	-7.914644000
 C	 4.937598000	 4.342151000	-6.228876000
 C	 3.286112000	 2.857292000	-5.260701000
 C	 4.427638000	 3.055955000	-6.039185000
 C	 3.153189000	 5.241689000	-4.869022000
 C	 2.651118000	 3.955966000	-4.674646000
 H	 2.655924000	 6.090202000	-4.414665000
 H	 5.838003000	 4.463906000	-6.819965000
 H	 4.930629000	 2.209415000	-6.498093000
 H	 2.893221000	 1.855070000	-5.113069000
 H	 1.760431000	 3.812937000	-4.068585000
 C	 5.290519000	 12.213164000	-6.423812000
 C	 5.533702000	 12.380709000	-7.794311000
 C	 6.259127000	 11.584704000	-5.632998000
 C	 6.727847000	 11.936225000	-8.362709000
 H	 4.783167000	 12.862189000	-8.417820000
 C	 7.455686000	 11.137937000	-6.201893000
 H	 6.072973000	 11.421635000	-4.576613000
 C	 7.693781000	 11.313451000	-7.566281000
 H	 6.901905000	 12.069191000	-9.427188000
 H	 8.189847000	 10.638247000	-5.576596000
 H	 8.620550000	 10.959287000	-8.009455000
 C	 1.995404000	 8.550361000	-1.536780000
 C	 1.946410000	 7.217873000	-1.960481000
 C	 0.795780000	 9.252411000	-1.347173000
 C	 0.716340000	 6.588944000	-2.175280000
 H	 2.873337000	 6.678940000	-2.129605000
 C	-0.432873000	 8.624500000	-1.555959000
 H	 0.820778000	 10.291992000	-1.027734000
 C	-0.475016000	 7.287651000	-1.966987000
 H	 0.690397000	 5.552891000	-2.502219000
 H	-1.356185000	 9.175128000	-1.396388000
 H	-1.431070000	 6.796163000	-2.125375000
 H	 6.449951000	 8.811759000	-6.595067000
 C	 2.409003000	 13.622669000	-1.690665000
 H	 1.528148000	 13.161558000	-2.150768000
 H	 2.469255000	 14.665986000	-2.011343000
 H	 2.295657000	 13.593933000	-0.604291000
 C	 4.940266000	 13.524903000	-1.429454000
 H	 5.862642000	 13.012777000	-1.724088000
 H	 4.838215000	 13.466028000	-0.344081000
 H	 5.013914000	 14.574529000	-1.719933000
 S	 5.972586000	 7.209853000	-4.270315000
 O	 6.684709000	 8.483491000	-4.548066000
 O	 5.143791000	 7.089966000	-3.054172000
 C	 7.184873000	 5.892430000	-4.244845000
 C	 8.404088000	 6.079531000	-4.903016000
 C	 6.874776000	 4.701922000	-3.580865000
 C	 9.333471000	 5.039002000	-4.896281000
 H	 8.620718000	 7.020195000	-5.398354000
 C	 7.815225000	 3.672354000	-3.582819000
 H	 5.921389000	 4.587294000	-3.077114000
 C	 9.037772000	 3.839875000	-4.240781000
 H	 10.287463000	 5.167185000	-5.398872000
 H	 7.592188000	 2.740825000	-3.071264000
 H	 9.765531000	 3.033274000	-4.239522000
 H	 1.709559000	 9.122965000	-6.016075000
 N	 0.473528000	 9.528884000	-6.293274000
 C	-0.396088000	 8.901269000	-5.269130000
 C	 0.551378000	 10.988657000	-6.137879000
 C	 0.093165000	 9.116822000	-7.665387000
 C	-0.442305000	 7.389092000	-5.475998000
 H	 0.019794000	 9.133419000	-4.283774000
 H	-1.405074000	 9.329063000	-5.338994000
 H	 1.207715000	 11.393607000	-6.912948000
 H	-0.440381000	 11.449420000	-6.220691000
 H	 0.981848000	 11.216781000	-5.157128000
 C	 0.040715000	 7.594497000	-7.752740000
 H	-0.886526000	 9.546173000	-7.915273000
 H	 0.841493000	 9.513873000	-8.358778000
 H	-1.163968000	 6.945512000	-4.786381000
 H	 0.546560000	 6.951489000	-5.270747000
 O	-0.864395000	 7.057427000	-6.794518000
 H	-0.319513000	 7.292991000	-8.740300000
 H	 1.048039000	 7.173498000	-7.605000000

-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

