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

LCu1_R1OH_v1a_SP

1 1
 C	 4.762663000	 12.540322000	 4.947075000
 H	 5.808826000	 12.234041000	 4.858355000
 N	 4.017176000	 11.922361000	 3.818337000
 O	 3.872846000	 14.119100000	 3.408787000
 Cu	 3.526518000	 9.953714000	 3.824707000
 C	 4.605261000	 14.058222000	 4.670689000
 H	 4.009721000	 14.578692000	 5.423751000
 H	 5.556232000	 14.573564000	 4.527896000
 N	 2.379801000	 10.288770000	 2.158954000
 O	 1.684205000	 11.256437000	 0.262398000
 C	 3.578475000	 12.857308000	 3.056154000
 C	 2.802033000	 12.753475000	 1.758908000
 C	 2.300609000	 11.356420000	 1.452010000
 C	 1.260771000	 9.867992000	 0.108005000
 H	 1.718395000	 9.481615000	-0.804640000
 H	 0.173987000	 9.863732000	 0.007599000
 C	 1.756573000	 9.170249000	 1.402285000
 H	 0.915519000	 8.797425000	 1.992467000
 C	 3.946752000	 8.383001000	 4.713856000
 C	 4.218652000	 7.268037000	 5.221181000
 C	 4.530402000	 6.043965000	 5.722444000
 C	 5.588310000	 5.231639000	 5.134840000
 C	 3.750781000	 5.521307000	 6.901799000
 O	 2.758270000	 6.445693000	 7.287726000
 H	 4.466904000	 5.321493000	 7.716841000
 H	 3.317086000	 4.548623000	 6.615341000
 C	 5.920265000	 3.960262000	 5.659452000
 C	 7.619546000	 3.684849000	 3.960909000
 C	 6.925995000	 3.198821000	 5.075375000
 C	 6.299161000	 5.706851000	 4.007579000
 C	 7.302819000	 4.940812000	 3.429879000
 H	 6.044942000	 6.675359000	 3.591131000
 H	 5.397284000	 3.564038000	 6.523013000
 H	 7.171776000	 2.224705000	 5.487303000
 H	 8.404221000	 3.085836000	 3.507517000
 H	 7.838456000	 5.318616000	 2.564163000
 C	 4.213063000	 12.058618000	 6.273902000
 C	 5.030220000	 11.362639000	 7.169968000
 C	 2.861415000	 12.256655000	 6.591288000
 C	 4.508709000	 10.875260000	 8.371707000
 H	 6.076218000	 11.195648000	 6.924115000
 C	 2.338384000	 11.769014000	 7.788751000
 H	 2.214535000	 12.785291000	 5.894616000
 C	 3.162246000	 11.076090000	 8.682287000
 H	 5.153573000	 10.336335000	 9.060625000
 H	 1.289325000	 11.926921000	 8.024603000
 H	 2.754687000	 10.694776000	 9.614671000
 C	 2.758946000	 8.050663000	 1.202708000
 C	 2.538046000	 6.794082000	 1.775602000
 C	 3.950477000	 8.281901000	 0.500327000
 C	 3.487169000	 5.776931000	 1.641078000
 H	 1.623764000	 6.613216000	 2.335770000
 C	 4.898778000	 7.267776000	 0.363254000
 H	 4.140233000	 9.260088000	 0.063695000
 C	 4.667990000	 6.011388000	 0.933449000
 H	 3.308253000	 4.806769000	 2.096549000
 H	 5.817560000	 7.457629000	-0.185389000
 H	 5.408082000	 5.222597000	 0.833508000
 H	 2.309323000	 6.075731000	 8.065714000
 C	 1.573730000	 13.699974000	 1.825620000
 H	 0.909666000	 13.420020000	 2.650364000
 H	 1.905407000	 14.729555000	 1.975447000
 H	 1.014999000	 13.642544000	 0.888648000
 C	 3.756294000	 13.195172000	 0.613727000
 H	 4.613437000	 12.517362000	 0.538786000
 H	 3.219323000	 13.193198000	-0.337451000
 H	 4.121451000	 14.206209000	 0.810469000

-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

