%nprocshared=36
%mem=150GB
#p scf=xqc nosymm b3lyp genecp EmpiricalDispersion=GD3 scrf=(cpcm,solvent=generic,read)

TSb-c-o-cme3-aco_sp

-1 1
 C	 4.459269000	 0.616493000	 2.184234000
 C	 3.043473000	 0.267255000	 1.780093000
 H	 4.973613000	 1.151079000	 1.379126000
 H	 5.032051000	-0.293279000	 2.397767000
 H	 4.438583000	 1.239648000	 3.078913000
 O	 2.094804000	 0.611164000	 2.583003000
 N	 2.780964000	-0.349753000	 0.651875000
 C	 3.811916000	-0.788618000	-0.280156000
 C	 3.308450000	-1.945239000	-1.165455000
 H	 4.718122000	-1.131922000	 0.230520000
 H	 4.107613000	 0.032244000	-0.948677000
 O	 4.103032000	-2.497950000	-1.926466000
 O	 2.048685000	-2.262702000	-1.058646000
 Pd	 0.936627000	-1.005388000	 0.172896000
 C	-1.279764000	-0.206343000	 2.001922000
 C	-0.216257000	 0.416769000	 1.305029000
 C	-2.514580000	 0.410676000	 2.173192000
 C	-2.701735000	 1.701780000	 1.667280000
 C	-0.410232000	 1.742691000	 0.818978000
 C	-1.654617000	 2.361086000	 1.023703000
 H	-3.317582000	-0.095041000	 2.703292000
 H	-3.654480000	 2.208150000	 1.802327000
 H	-1.125914000	-1.204194000	 2.403442000
 H	 0.973310000	 0.365184000	 1.949413000
 C	 0.725411000	 2.564799000	 0.231390000
 H	 0.713527000	 3.539156000	 0.741147000
 H	 1.675096000	 2.090693000	 0.489959000
 C	-0.535171000	 3.522844000	-1.791058000
 H	-1.392243000	 2.850909000	-1.679818000
 H	-0.749741000	 4.444547000	-1.235071000
 H	-0.450164000	 3.785518000	-2.852870000
 C	 1.015660000	 1.578936000	-2.111011000
 H	 1.076023000	 1.813402000	-3.182657000
 H	 1.963560000	 1.113082000	-1.816282000
 H	 0.215378000	 0.849000000	-1.960961000
 C	 1.938041000	 3.834695000	-1.535635000
 H	 2.884065000	 3.399281000	-1.188714000
 H	 2.045032000	 4.062822000	-2.603351000
 H	 1.786003000	 4.781756000	-1.002246000
 C	-3.052844000	-2.317997000	-0.914122000
 H	-3.565180000	-2.004552000	 0.003943000
 H	-2.877727000	-3.395633000	-0.843949000
 C	-1.736226000	-1.549648000	-1.016144000
 O	-0.811602000	-2.018322000	-0.234114000
 O	-1.636311000	-0.569094000	-1.763958000
 H	-1.800461000	 3.385323000	 0.691959000
 C	 0.764702000	 2.861423000	-1.302116000
 H	-3.696938000	-2.097924000	-1.768878000

-C -H -O -N 0
cc-pVTZ
****
Pd     0
S    9   1.00
247.2020000              0.0006240
20.7937000             -0.0501980
13.0019000              0.2962420
8.1256200             -0.2640150
4.8884200             -0.5037150
1.3920600              0.8177430
0.6383820              0.4964090
0.1588280              0.0323180
0.0757930             -0.0110230
S    9   1.00
247.2020000             -0.0002000
20.7937000              0.0158670
13.0019000             -0.0968700
8.1256200              0.1017160
4.8884200              0.1434910
1.3920600             -0.3291740
0.6383820             -0.2996310
0.1588280              0.2591500
0.0757930              0.5993290
S    9   1.00
247.2020000             -0.0002890
20.7937000              0.0100490
13.0019000             -0.1055420
8.1256200              0.0255180
4.8884200              0.5196830
1.3920600             -1.4174220
0.6383820              0.4318030
0.1588280              1.8563460
0.0757930             -0.9626340
S    9   1.00
247.2020000             -0.0008060
20.7937000              0.0673350
13.0019000             -0.3972070
8.1256200              0.4583510
4.8884200              0.5570950
1.3920600             -3.2352070
0.6383820              3.4344500
0.1588280             -0.8478430
0.0757930             -1.3772410
S    1   1.00
0.0331840              1.0000000
P    8   1.00
24.8824000             -0.0017220
15.5517000              0.0315340
6.9234300             -0.2010620
1.9228600              0.4525720
0.9711910              0.4799470
0.4769190              0.2040450
0.1938660              0.0225170
0.0787920             -0.0006140
P    8   1.00
24.8824000             -0.0002120
15.5517000             -0.0068010
6.9234300              0.0539880
1.9228600             -0.1486710
0.9711910             -0.1667440
0.4769190             -0.0347260
0.1938660              0.3263210
0.0787920              0.5599760
P    8   1.00
24.8824000              0.0002580
15.5517000             -0.0165210
6.9234300              0.1208050
1.9228600             -0.3642750
0.9711910             -0.3807400
0.4769190              0.2890590
0.1938660              0.6824540
0.0787920              0.2585140
P    8   1.00
24.8824000              0.0034320
15.5517000             -0.0345360
6.9234300              0.2162500
1.9228600             -0.8692850
0.9711910             -0.2962990
0.4769190              1.5226960
0.1938660             -0.2638220
0.0787920             -0.7598920
P    1   1.00
0.0316530              1.0000000
D    7   1.00
29.0204000              0.0021720
6.4114900             -0.0479580
3.9973600              0.1033430
1.8874200              0.2932100
0.9132080              0.3716870
0.4256750              0.3064560
0.1877270              0.1666290
D    7   1.00
29.0204000             -0.0023520
6.4114900              0.0544140
3.9973600             -0.1263090
1.8874200             -0.3977950
0.9132080             -0.2964330
0.4256750              0.2617170
0.1877270              0.5376890
D    7   1.00
29.0204000              0.0037610
6.4114900             -0.0967630
3.9973600              0.2519190
1.8874200              0.7039300
0.9132080             -0.3283750
0.4256750             -0.8381000
0.1877270              0.3242530
D    1   1.00
0.0757900              1.0000000
F    1   1.00
2.2329000              1.0000000
F    1   1.00
0.6384000              1.0000000
G    1   1.00
1.3721000              1.0000000
****

PD     0
PD-ECP     4     28
g potential
1
2      1.0000000              0.0000000
s-g potential
2
2     12.79882500           240.26278900
2      5.80052800            34.72996100
p-g potential
4
2     11.87469700            56.74692900
2     11.47433500           113.44441700
2      5.51599900             9.34563900
2      5.24804300            18.34544700
d-g potential
4
2      8.50221200            28.59555400
2      7.98332400            43.45392100
2      3.10762800             1.85228600
2      2.47673400             1.40676500
f-g potential
2
2      9.67957100           -10.98725500
2      9.69134900           -14.62619000

solventname=HFIP
eps=16.7
epsinf=1.625625

