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

TSb-c-p-ch3-aco_sp

-1 1
 C	-5.090944000	 1.952241000	 0.735754000
 C	-3.652028000	 1.550601000	 0.494737000
 H	-5.523544000	 1.359765000	 1.549856000
 H	-5.698542000	 1.773640000	-0.157990000
 H	-5.136506000	 3.009511000	 0.998668000
 O	-2.750078000	 2.451917000	 0.676429000
 N	-3.338270000	 0.331842000	 0.117588000
 C	-4.355590000	-0.698486000	-0.074340000
 C	-3.732272000	-2.061728000	-0.416987000
 H	-5.042679000	-0.438081000	-0.890601000
 H	-4.966827000	-0.836362000	 0.826873000
 O	-4.477881000	-3.026092000	-0.589525000
 O	-2.433071000	-2.111825000	-0.507152000
 Pd	-1.447110000	-0.317695000	-0.178308000
 C	 0.094804000	 2.093338000	-1.118139000
 C	-0.362470000	 1.513418000	 0.088261000
 C	 1.379689000	 2.618150000	-1.234682000
 C	 2.262762000	 2.594743000	-0.143041000
 C	 0.527291000	 1.532725000	 1.187256000
 C	 1.811319000	 2.058558000	 1.074318000
 H	 1.709736000	 3.050715000	-2.177228000
 H	 0.208581000	 1.110015000	 2.135903000
 H	-0.573467000	 2.131063000	-1.976335000
 H	-1.613031000	 1.908247000	 0.400077000
 C	 3.685315000	 3.085767000	-0.285756000
 H	 3.735677000	 3.864226000	-1.056821000
 H	 4.016822000	 3.543978000	 0.654402000
 C	 2.543710000	-1.917773000	 0.047093000
 H	 3.112953000	-0.981432000	-0.009154000
 H	 2.599798000	-2.398813000	-0.933772000
 C	 1.101300000	-1.581076000	 0.418425000
 O	 0.400549000	-1.142049000	-0.583719000
 O	 0.707799000	-1.697121000	 1.587459000
 H	 2.480951000	 2.050583000	 1.932210000
 C	 4.646075000	 1.939563000	-0.656514000
 H	 5.673885000	 2.306388000	-0.757257000
 H	 4.634612000	 1.159626000	 0.113747000
 H	 4.351154000	 1.478095000	-1.605932000
 H	 2.998548000	-2.558907000	 0.806028000

-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

