%nprocshared=8
%mem=20GB
#p genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=grid=UltraFine empiricaldispersion=gd3 b3lyp

geom_12_SP

0 1
 C	 1.203769000	 3.391245000	 0.507524000
 H	 2.217372000	 2.995835000	 0.607507000
 N	 0.555305000	 2.703534000	-0.640530000
 O	 0.450039000	 4.881510000	-1.182470000
 Cu	 0.063775000	 0.669142000	-0.537882000
 C	 1.226143000	 4.873981000	 0.051980000
 H	 0.749196000	 5.562274000	 0.751688000
 H	 2.231656000	 5.228528000	-0.186948000
 N	-0.970436000	 0.964787000	-2.315798000
 O	-1.494243000	 1.827223000	-4.322559000
 C	 0.169746000	 3.592633000	-1.476134000
 C	-0.562314000	 3.419677000	-2.792033000
 C	-0.983465000	 1.991913000	-3.082600000
 C	-1.746355000	 0.400234000	-4.480861000
 H	-0.988806000	 0.002034000	-5.162671000
 H	-2.739113000	 0.277303000	-4.915189000
 C	-1.613839000	-0.160057000	-3.045487000
 H	-2.601605000	-0.309491000	-2.595947000
 C	 0.379362000	-0.653382000	 0.782960000
 C	 0.624894000	-1.457686000	 1.680859000
 C	 0.931677000	-2.369969000	 2.770821000
 C	 0.623530000	-3.834481000	 2.488371000
 C	 0.374072000	-1.860595000	 4.128786000
 O	 1.422901000	-1.018009000	 4.637433000
 H	 0.205535000	-2.677012000	 4.837228000
 H	-0.530863000	-1.265677000	 4.011513000
 O	 2.395287000	-2.263939000	 3.064616000
 C	 2.586915000	-1.336839000	 4.021643000
 O	 3.652022000	-0.854295000	 4.310612000
 C	 1.094687000	-4.823375000	 3.364515000
 C	 0.058455000	-6.540621000	 2.009853000
 C	 0.815564000	-6.168556000	 3.125818000
 C	-0.127421000	-4.211312000	 1.370768000
 C	-0.410637000	-5.559194000	 1.134951000
 H	-0.478191000	-3.449248000	 0.682149000
 H	 1.695490000	-4.540610000	 4.224409000
 H	 1.192272000	-6.926253000	 3.807823000
 H	-0.158639000	-7.589200000	 1.823536000
 H	-0.993621000	-5.838071000	 0.261091000
 C	 0.431450000	 3.106840000	 1.781744000
 C	 0.985877000	 2.306667000	 2.785953000
 C	-0.877124000	 3.587538000	 1.935279000
 C	 0.251188000	 2.003465000	 3.935958000
 H	 1.986661000	 1.899669000	 2.663431000
 C	-1.613803000	 3.284091000	 3.080101000
 H	-1.325166000	 4.195927000	 1.152336000
 C	-1.048742000	 2.491009000	 4.084772000
 H	 0.691397000	 1.370031000	 4.699334000
 H	-2.627020000	 3.662813000	 3.187746000
 H	-1.621901000	 2.253002000	 4.977219000
 C	-0.823054000	-1.445163000	-2.932949000
 C	-1.452313000	-2.634173000	-2.551403000
 C	 0.556654000	-1.452081000	-3.182603000
 C	-0.715719000	-3.814792000	-2.417722000
 H	-2.519951000	-2.634481000	-2.344432000
 C	 1.294543000	-2.627545000	-3.044252000
 H	 1.055137000	-0.526524000	-3.460422000
 C	 0.659693000	-3.812706000	-2.659013000
 H	-1.215485000	-4.731829000	-2.116727000
 H	 2.365802000	-2.617534000	-3.227127000
 H	 1.235397000	-4.726635000	-2.540384000
 C	-1.855987000	 4.280606000	-2.753452000
 H	-2.393434000	 4.181220000	-3.700025000
 H	-2.513164000	 3.957662000	-1.938808000
 H	-1.598897000	 5.331516000	-2.602547000
 C	 0.372567000	 3.916459000	-3.926910000
 H	 1.277709000	 3.302093000	-3.983573000
 H	-0.146065000	 3.866644000	-4.886708000
 H	 0.663645000	 4.952230000	-3.736181000

-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

