%nprocshared=28
%mem=90GB
#p nosymm scf=xqc b3lyp genecp EmpiricalDispersion=GD3 scrf=(cpcm,solvent=generic,read)

TSb-c-m-ch3-aco_sp

-1 1
 C	 5.115008000	 1.425053000	-1.155636000
 C	 3.693481000	 1.220218000	-0.678712000
 H	 5.305183000	 0.836075000	-2.059949000
 H	 5.830784000	 1.097068000	-0.394091000
 H	 5.278487000	 2.480669000	-1.374706000
 O	 2.923744000	 2.251174000	-0.654461000
 N	 3.263869000	 0.035383000	-0.305624000
 C	 4.126234000	-1.142820000	-0.341393000
 C	 3.362403000	-2.420352000	 0.043360000
 H	 4.971043000	-1.044141000	 0.353475000
 H	 4.550739000	-1.304288000	-1.340634000
 O	 3.962931000	-3.494816000	 0.040321000
 O	 2.104166000	-2.283967000	 0.356807000
 Pd	 1.374318000	-0.347386000	 0.298661000
 C	 0.400511000	 2.218465000	 1.593914000
 C	 0.551001000	 1.640452000	 0.311762000
 C	-0.747283000	 2.936236000	 1.924826000
 C	-1.767731000	 3.091108000	 0.979238000
 C	-0.483700000	 1.847051000	-0.625204000
 C	-1.648995000	 2.554932000	-0.311686000
 H	-0.854327000	 3.379580000	 2.911971000
 H	-2.665213000	 3.647432000	 1.243030000
 H	-0.385669000	 1.420631000	-1.620290000
 H	 1.195723000	 2.106092000	 2.327899000
 H	 1.774860000	 1.849834000	-0.194058000
 C	-2.772989000	 2.672085000	-1.319107000
 H	-3.359286000	 3.578892000	-1.124125000
 H	-2.351223000	 2.777752000	-2.326878000
 C	-2.752570000	-1.530723000	 0.790088000
 H	-3.219426000	-0.582007000	 1.079792000
 H	-2.631693000	-2.132899000	 1.695348000
 C	-1.402481000	-1.232547000	 0.142350000
 O	-0.473283000	-0.941968000	 1.000986000
 O	-1.276976000	-1.249297000	-1.091456000
 C	-3.697485000	 1.440738000	-1.286510000
 H	-4.480356000	 1.515491000	-2.050514000
 H	-3.121838000	 0.524844000	-1.458459000
 H	-4.184641000	 1.351028000	-0.308125000
 H	-3.412024000	-2.041274000	 0.084386000

-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

