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

LCu1_R1_v1b_SP

0 1
 C	 5.192659000	 13.108498000	 4.097727000
 H	 6.211081000	 12.796134000	 3.845309000
 N	 4.263784000	 12.306333000	 3.259831000
 O	 4.071629000	 14.391715000	 2.448848000
 Cu	 3.791183000	 10.353022000	 3.745106000
 C	 4.925839000	 14.558105000	 3.617232000
 H	 4.375261000	 15.155801000	 4.348905000
 H	 5.825143000	 15.090460000	 3.304365000
 N	 2.370449000	 10.448832000	 2.191247000
 O	 1.443557000	 11.057603000	 0.236123000
 C	 3.722397000	 13.088873000	 2.400717000
 C	 2.761969000	 12.770188000	 1.270938000
 C	 2.215060000	 11.357169000	 1.303596000
 C	 0.973481000	 9.690384000	 0.422224000
 H	 1.284960000	 9.108825000	-0.447950000
 H	-0.116991000	 9.718085000	 0.475236000
 C	 1.636586000	 9.233875000	 1.750147000
 H	 0.881989000	 9.007072000	 2.507746000
 C	 4.186299000	 8.967920000	 4.976098000
 C	 4.342278000	 8.048619000	 5.779247000
 C	 4.535245000	 6.954318000	 6.716507000
 C	 4.738235000	 7.383631000	 8.164809000
 C	 5.612743000	 5.947953000	 6.226931000
 O	 4.865808000	 5.009355000	 5.429795000
 H	 6.076778000	 5.409182000	 7.058581000
 H	 6.373786000	 6.416156000	 5.603893000
 O	 3.337278000	 6.063385000	 6.664714000
 C	 3.563978000	 5.066708000	 5.788972000
 O	 2.718251000	 4.310390000	 5.378604000
 C	 4.629899000	 6.433367000	 9.190845000
 C	 5.184159000	 8.120809000	 10.835318000
 C	 4.848177000	 6.800468000	 10.518426000
 C	 5.067313000	 8.704096000	 8.486534000
 C	 5.292969000	 9.068793000	 9.816410000
 H	 5.139537000	 9.446093000	 7.697955000
 H	 4.360116000	 5.409056000	 8.950411000
 H	 4.753918000	 6.056633000	 11.305264000
 H	 5.355863000	 8.406401000	 11.869911000
 H	 5.547949000	 10.098704000	 10.051072000
 C	 4.957256000	 12.882696000	 5.576789000
 C	 6.021991000	 12.571813000	 6.427937000
 C	 3.661581000	 12.968512000	 6.106365000
 C	 5.800224000	 12.356860000	 7.791555000
 H	 7.027415000	 12.489700000	 6.022081000
 C	 3.436662000	 12.747152000	 7.464602000
 H	 2.826595000	 13.191954000	 5.446645000
 C	 4.507127000	 12.442878000	 8.312043000
 H	 6.636042000	 12.113048000	 8.441978000
 H	 2.426885000	 12.805764000	 7.861924000
 H	 4.330530000	 12.265598000	 9.369249000
 C	 2.588292000	 8.059566000	 1.631181000
 C	 2.443130000	 6.938426000	 2.453596000
 C	 3.664135000	 8.113062000	 0.733134000
 C	 3.351140000	 5.878500000	 2.376601000
 H	 1.627417000	 6.898760000	 3.171041000
 C	 4.574263000	 7.058745000	 0.655574000
 H	 3.796068000	 8.987075000	 0.098741000
 C	 4.418748000	 5.938366000	 1.478877000
 H	 3.227427000	 5.017990000	 3.026366000
 H	 5.404985000	 7.111827000	-0.043604000
 H	 5.129515000	 5.117950000	 1.422528000
 C	 1.556028000	 13.745299000	 1.342311000
 H	 0.865789000	 13.535602000	 0.521691000
 H	 1.019420000	 13.631023000	 2.290343000
 H	 1.902696000	 14.777454000	 1.257347000
 C	 3.532418000	 12.972791000	-0.063255000
 H	 4.372444000	 12.273639000	-0.136449000
 H	 2.860938000	 12.805568000	-0.908488000
 H	 3.918296000	 13.994025000	-0.115133000

-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

