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

TSb-c-p-cme3-aco_sp

-1 1
 C	 5.519500000	-2.081797000	 0.781015000
 C	 4.105557000	-1.657746000	 0.447303000
 H	 5.893949000	-1.533784000	 1.652398000
 H	 6.192858000	-1.866050000	-0.056208000
 H	 5.540235000	-3.151755000	 0.990344000
 O	 3.208147000	-2.580170000	 0.404955000
 N	 3.808628000	-0.400218000	 0.208563000
 C	 4.824441000	 0.648685000	 0.245945000
 C	 4.260338000	 2.007608000	-0.200379000
 H	 5.673027000	 0.416059000	-0.409893000
 H	 5.228726000	 0.778955000	 1.258929000
 O	 5.019120000	 2.975988000	-0.249331000
 O	 2.993312000	 2.050919000	-0.502135000
 Pd	 1.961764000	 0.265918000	-0.275071000
 C	 0.185967000	-2.036749000	-1.151146000
 C	 0.828315000	-1.531676000	 0.002820000
 C	-1.123681000	-2.506230000	-1.109684000
 C	-1.855090000	-2.488680000	 0.090860000
 C	 0.098189000	-1.575451000	 1.212657000
 C	-1.211001000	-2.044776000	 1.257166000
 H	-1.597765000	-2.880151000	-2.014348000
 H	 0.569509000	-1.230610000	 2.129781000
 H	 0.725306000	-2.051495000	-2.096189000
 H	 2.080669000	-1.994425000	 0.160661000
 C	-3.307376000	-2.901117000	 0.125287000
 H	-3.484637000	-3.689214000	-0.618304000
 H	-3.538897000	-3.331859000	 1.108164000
 C	-4.146332000	-1.185627000	-1.565059000
 H	-3.146813000	-0.759721000	-1.701521000
 H	-4.282631000	-1.968865000	-2.321441000
 H	-4.880518000	-0.394926000	-1.761596000
 C	-4.159715000	-0.615771000	 0.884525000
 H	-4.913686000	 0.163652000	 0.719954000
 H	-4.281723000	-0.991642000	 1.908222000
 H	-3.172335000	-0.147654000	 0.814974000
 C	-5.744533000	-2.342058000	-0.015344000
 H	-5.915514000	-2.741089000	 0.992246000
 H	-6.505401000	-1.575712000	-0.207720000
 H	-5.898651000	-3.157465000	-0.733119000
 C	-1.889983000	 2.198166000	-0.679613000
 H	-2.445146000	 1.398450000	-1.180663000
 H	-1.634048000	 2.943883000	-1.440034000
 C	-0.618109000	 1.630696000	-0.048787000
 O	 0.197342000	 1.118948000	-0.920555000
 O	-0.442229000	 1.681593000	 1.176255000
 H	-1.754946000	-2.052442000	 2.198922000
 C	-4.328932000	-1.748618000	-0.144466000
 H	-2.526682000	 2.654148000	 0.081764000

-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

