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

LCu1_R1H

1 1
 C	 4.421600000	 11.890205000	 5.494756000
 H	 4.583087000	 11.049303000	 6.172244000
 N	 3.623087000	 11.406692000	 4.337230000
 O	 5.507884000	 12.184862000	 3.411607000
 Cu	 1.785865000	 10.567823000	 4.419815000
 C	 5.763012000	 12.312386000	 4.838753000
 H	 6.041735000	 13.347916000	 5.036375000
 H	 6.591450000	 11.645708000	 5.087773000
 N	 1.705630000	 10.381048000	 2.395701000
 O	 2.366754000	 10.507996000	 0.261747000
 C	 4.296716000	 11.632937000	 3.261686000
 C	 3.952960000	 11.394145000	 1.803301000
 C	 2.612064000	 10.737898000	 1.558360000
 C	 1.062437000	 9.861911000	 0.168700000
 H	 1.208821000	 8.890661000	-0.307538000
 H	 0.423107000	 10.491406000	-0.452503000
 C	 0.585714000	 9.762413000	 1.643080000
 H	-0.304866000	 10.376975000	 1.803391000
 C	 0.044308000	 9.793613000	 5.091572000
 C	 0.619778000	 10.183762000	 6.114383000
 C	 0.816925000	 10.411295000	 7.568761000
 C	 0.310206000	 11.765015000	 8.039842000
 C	 2.252710000	 10.056023000	 8.025002000
 O	 2.165763000	 8.655302000	 8.341944000
 H	 2.545777000	 10.607604000	 8.920309000
 H	 2.991619000	 10.192690000	 7.240297000
 O	 0.052160000	 9.364108000	 8.250991000
 C	 0.873426000	 8.326528000	 8.561108000
 O	 0.494653000	 7.265990000	 8.974372000
 C	 0.259330000	 12.014931000	 9.419568000
 C	-0.664139000	 14.210398000	 8.996845000
 C	-0.224948000	 13.231693000	 9.894349000
 C	-0.128578000	 12.744892000	 7.145898000
 C	-0.612972000	 13.964670000	 7.625001000
 H	-0.095007000	 12.560933000	 6.077161000
 H	 0.580540000	 11.251622000	 10.122433000
 H	-0.264556000	 13.413827000	 10.964574000
 H	-1.042623000	 15.158766000	 9.367868000
 H	-0.947704000	 14.721033000	 6.921093000
 H	-0.651147000	 9.356928000	 4.397857000
 C	 3.728899000	 13.014476000	 6.236753000
 C	 3.789858000	 13.067658000	 7.633733000
 C	 3.086786000	 14.047582000	 5.539491000
 C	 3.220331000	 14.137721000	 8.328173000
 H	 4.288174000	 12.270591000	 8.179813000
 C	 2.521585000	 15.118533000	 6.232246000
 H	 3.030716000	 14.016400000	 4.454405000
 C	 2.587922000	 15.166366000	 7.628051000
 H	 3.264113000	 14.161907000	 9.413214000
 H	 2.024865000	 15.914310000	 5.683773000
 H	 2.137939000	 15.995178000	 8.166366000
 C	 0.299853000	 8.348260000	 2.107757000
 C	-1.018118000	 7.875554000	 2.121619000
 C	 1.336435000	 7.502198000	 2.522652000
 C	-1.297989000	 6.573984000	 2.545965000
 H	-1.827908000	 8.530015000	 1.806160000
 C	 1.056751000	 6.203278000	 2.951427000
 H	 2.360604000	 7.865517000	 2.522290000
 C	-0.261143000	 5.736653000	 2.965341000
 H	-2.324738000	 6.218846000	 2.556068000
 H	 1.867076000	 5.556419000	 3.276860000
 H	-0.478467000	 4.727014000	 3.302529000
 C	 3.949590000	 12.772682000	 1.082742000
 H	 3.745685000	 12.629432000	 0.019236000
 H	 3.182498000	 13.431649000	 1.503439000
 H	 4.925296000	 13.250428000	 1.193433000
 C	 5.050557000	 10.477390000	 1.193180000
 H	 5.063953000	 9.501991000	 1.691168000
 H	 4.855356000	 10.327267000	 0.129428000
 H	 6.029743000	 10.945895000	 1.309057000

-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


