%nprocshared=12
%mem=20GB
#p nosymm scf=xqc b3lyp genecp EmpiricalDispersion=GD3 scrf=(cpcm,solvent=generic,read)

TSb-c-p-nh3-aco_sp

0 1
 C	 5.516732000	-1.882958000	 0.792210000
 C	 4.126291000	-1.546582000	 0.302366000
 H	 5.660607000	-1.551951000	 1.825367000
 H	 6.267904000	-1.378353000	 0.173627000
 H	 5.672597000	-2.960255000	 0.729105000
 O	 3.456380000	-2.497993000	-0.256030000
 N	 3.626181000	-0.339393000	 0.434981000
 C	 4.384629000	 0.766411000	 1.016863000
 C	 3.776756000	 2.127522000	 0.635267000
 H	 5.428592000	 0.767249000	 0.684989000
 H	 4.391594000	 0.702761000	 2.113328000
 O	 4.357769000	 3.156261000	 0.973645000
 O	 2.653297000	 2.106167000	-0.031156000
 Pd	 1.859500000	 0.224694000	-0.332532000
 C	 0.153347000	-1.925682000	-1.566993000
 C	 0.957216000	-1.727890000	-0.424628000
 C	-1.190897000	-2.268893000	-1.446372000
 C	-1.752385000	-2.451431000	-0.175464000
 C	 0.405894000	-2.072921000	 0.830126000
 C	-0.930694000	-2.437452000	 0.958605000
 H	-1.824508000	-2.320400000	-2.328669000
 H	 1.026213000	-2.003948000	 1.720917000
 H	 0.561028000	-1.718151000	-2.552818000
 H	 2.297397000	-2.059569000	-0.463638000
 C	-3.246378000	-2.402635000	-0.007459000
 H	-3.770573000	-2.521907000	-0.956015000
 H	-3.638636000	-3.124849000	 0.710867000
 N	-3.596579000	-1.011366000	 0.520562000
 C	-1.995636000	 1.338237000	-2.108713000
 H	-2.304290000	 0.408886000	-2.604143000
 H	-1.538612000	 1.988994000	-2.857003000
 C	-1.014474000	 0.975904000	-1.003203000
 O	 0.224267000	 1.046794000	-1.328711000
 O	-1.455327000	 0.607119000	 0.111121000
 H	-1.356190000	-2.625769000	 1.941885000
 H	-2.887515000	 1.811106000	-1.688931000
 H	-2.860122000	-0.289738000	 0.234257000
 H	-4.522168000	-0.704835000	 0.208245000
 H	-3.608080000	-1.005368000	 1.543988000

-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

