%nprocshared=12
%mem=20GB
#p genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=grid=UltraFine empiricaldispersion=gd3 b3lyp

LCu1_R1H_v1b_SP

1 1
 C	 4.049351000	 11.943447000	 5.836952000
 H	 4.051295000	 11.192316000	 6.627410000
 N	 3.487404000	 11.329795000	 4.608920000
 O	 5.495335000	 12.085783000	 3.969254000
 Cu	 1.563761000	 10.706278000	 4.404018000
 C	 5.501116000	 12.284094000	 5.413324000
 H	 5.791264000	 13.316767000	 5.608222000
 H	 6.238979000	 11.597915000	 5.836505000
 N	 1.799269000	 10.494613000	 2.388127000
 O	 2.902636000	 10.154335000	 0.470457000
 C	 4.332404000	 11.497620000	 3.652825000
 C	 4.251009000	 11.116518000	 2.187115000
 C	 2.906440000	 10.580946000	 1.741193000
 C	 1.552441000	 9.694732000	 0.165129000
 H	 1.622829000	 8.657076000	-0.165596000
 H	 1.163845000	 10.319280000	-0.641264000
 C	 0.782594000	 9.872433000	 1.502248000
 H	-0.040922000	 10.581295000	 1.380963000
 C	-0.331224000	 10.210727000	 4.962000000
 C	 0.273812000	 10.416204000	 6.018731000
 C	 0.588082000	 10.474222000	 7.459841000
 C	 1.961155000	 9.897375000	 7.790740000
 C	-0.560273000	 9.825455000	 8.297334000
 O	-0.758037000	 10.764386000	 9.365799000
 H	-0.277520000	 8.860436000	 8.716812000
 H	-1.486698000	 9.738812000	 7.724173000
 O	 0.508733000	 11.857711000	 7.887278000
 C	-0.216329000	 11.956173000	 9.034160000
 O	-0.341600000	 12.967538000	 9.665870000
 C	 2.683131000	 10.374146000	 8.890176000
 C	 4.468960000	 8.807939000	 8.408391000
 C	 3.933866000	 9.831690000	 9.194324000
 C	 2.490647000	 8.858553000	 7.015227000
 C	 3.740627000	 8.317871000	 7.321336000
 H	 1.931497000	 8.475747000	 6.166222000
 H	 2.297652000	 11.188111000	 9.493710000
 H	 4.491651000	 10.217455000	 10.042898000
 H	 5.444869000	 8.392818000	 8.643702000
 H	 4.144535000	 7.517451000	 6.707748000
 H	-1.075625000	 9.967252000	 4.226765000
 C	 3.241096000	 13.144862000	 6.292941000
 C	 3.310696000	 13.538409000	 7.635224000
 C	 2.460713000	 13.892099000	 5.402708000
 C	 2.606723000	 14.655378000	 8.083475000
 H	 3.907099000	 12.956098000	 8.332567000
 C	 1.750835000	 15.009117000	 5.852076000
 H	 2.398645000	 13.597400000	 4.358835000
 C	 1.821617000	 15.392981000	 7.192664000
 H	 2.658700000	 14.942429000	 9.130065000
 H	 1.144277000	 15.578717000	 5.152607000
 H	 1.265602000	 16.258249000	 7.543176000
 C	 0.245993000	 8.583679000	 2.096096000
 C	-1.114261000	 8.273662000	 1.985825000
 C	 1.096856000	 7.695270000	 2.768479000
 C	-1.620276000	 7.096201000	 2.543756000
 H	-1.781432000	 8.959688000	 1.468871000
 C	 0.592066000	 6.521623000	 3.331196000
 H	 2.153109000	 7.930781000	 2.868445000
 C	-0.769082000	 6.220232000	 3.221966000
 H	-2.678857000	 6.868116000	 2.453840000
 H	 1.260711000	 5.842853000	 3.854001000
 H	-1.162752000	 5.308075000	 3.661807000
 C	 4.555861000	 12.379443000	 1.332618000
 H	 4.524108000	 12.118739000	 0.272353000
 H	 3.821663000	 13.168688000	 1.525773000
 H	 5.551298000	 12.758141000	 1.572424000
 C	 5.327023000	 10.025570000	 1.924328000
 H	 5.111724000	 9.117854000	 2.498505000
 H	 5.347533000	 9.774151000	 0.861940000
 H	 6.309672000	 10.402496000	 2.216486000

-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

