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

LCu1R1R2_llo_SP

0 1
 C	 4.959401000	 13.071083000	 4.749553000
 H	 6.008930000	 12.778588000	 4.645199000
 N	 4.180128000	 12.294832000	 3.751324000
 O	 4.059798000	 14.414053000	 3.014136000
 Cu	 3.703650000	 10.294679000	 4.070019000
 C	 4.746201000	 14.537870000	 4.292829000
 H	 4.096290000	 15.104664000	 4.965087000
 H	 5.675215000	 15.085146000	 4.126202000
 N	 2.565225000	 10.437990000	 2.314549000
 O	 1.840017000	 11.145092000	 0.308404000
 C	 3.746727000	 13.109209000	 2.861622000
 C	 2.939020000	 12.835862000	 1.607824000
 C	 2.463958000	 11.403661000	 1.480960000
 C	 1.315029000	 9.788451000	 0.411920000
 H	 1.551055000	 9.263461000	-0.514455000
 H	 0.230492000	 9.862186000	 0.530278000
 C	 2.010396000	 9.215788000	 1.669295000
 H	 1.287577000	 8.767445000	 2.353821000
 C	 4.047188000	 8.850190000	 5.245223000
 C	 4.267306000	 7.877807000	 5.969049000
 C	 4.537587000	 6.697897000	 6.762095000
 C	 5.846639000	 6.006369000	 6.398460000
 C	 4.359695000	 6.958089000	 8.287156000
 O	 3.224581000	 7.723052000	 8.619352000
 H	 5.238624000	 7.523075000	 8.613508000
 H	 4.363371000	 6.000006000	 8.827724000
 C	 6.579908000	 5.262999000	 7.335359000
 C	 8.190413000	 4.648927000	 5.632565000
 C	 7.747747000	 4.596837000	 6.955332000
 C	 6.305092000	 6.060192000	 5.072625000
 C	 7.462299000	 5.383297000	 4.691174000
 H	 5.744030000	 6.636142000	 4.345744000
 H	 6.247523000	 5.183868000	 8.364184000
 H	 8.304831000	 4.030163000	 7.696689000
 H	 9.095260000	 4.123889000	 5.337810000
 H	 7.795555000	 5.434122000	 3.657769000
 C	 4.503350000	 12.782838000	 6.164395000
 C	 5.432223000	 12.467540000	 7.160382000
 C	 3.139323000	 12.818178000	 6.487786000
 C	 5.008082000	 12.193749000	 8.463567000
 H	 6.490544000	 12.425242000	 6.913526000
 C	 2.713489000	 12.541049000	 7.786488000
 H	 2.410051000	 13.044500000	 5.713708000
 C	 3.648201000	 12.226794000	 8.778309000
 H	 5.739212000	 11.944335000	 9.228009000
 H	 1.652907000	 12.560485000	 8.023318000
 H	 3.316500000	 12.002920000	 9.788659000
 C	 3.136260000	 8.231789000	 1.407885000
 C	 3.269065000	 7.087115000	 2.199576000
 C	 4.098498000	 8.496792000	 0.421696000
 C	 4.335983000	 6.206462000	 1.997686000
 H	 2.559099000	 6.886417000	 2.995234000
 C	 5.166084000	 7.621388000	 0.220752000
 H	 4.017332000	 9.393717000	-0.188465000
 C	 5.285370000	 6.470724000	 1.008548000
 H	 4.422964000	 5.331087000	 2.632744000
 H	 5.904079000	 7.836112000	-0.547969000
 H	 6.116753000	 5.787760000	 0.852652000
 H	 2.464858000	 7.303009000	 8.172304000
 C	 1.687096000	 13.754104000	 1.610599000
 H	 1.056933000	 13.548476000	 2.482681000
 H	 1.991516000	 14.802697000	 1.636578000
 H	 1.100579000	 13.578670000	 0.705438000
 C	 3.839307000	 13.165976000	 0.385289000
 H	 4.712567000	 12.505407000	 0.356172000
 H	 3.271347000	 13.039552000	-0.539253000
 H	 4.183570000	 14.201175000	 0.449061000
 S	 3.127495000	 5.449008000	 6.272831000
 O	 3.166761000	 5.206944000	 4.815584000
 O	 1.868649000	 5.969067000	 6.880602000
 C	 3.509269000	 3.891832000	 7.086240000
 C	 4.344113000	 2.976746000	 6.438580000
 C	 2.991811000	 3.641404000	 8.359957000
 C	 4.666102000	 1.784861000	 7.087277000
 H	 4.732433000	 3.197495000	 5.450483000
 C	 3.322322000	 2.444548000	 8.997505000
 H	 2.336737000	 4.364859000	 8.833889000
 C	 4.159165000	 1.521275000	 8.363699000
 H	 5.314242000	 1.064374000	 6.596948000
 H	 2.924052000	 2.233430000	 9.985672000
 H	 4.414824000	 0.592024000	 8.865294000

-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

