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

TSb-c-o-nh3-aco_sp

0 1
 C	 4.636967000	 1.113699000	 1.906300000
 C	 3.211652000	 0.676285000	 1.648666000
 H	 5.074604000	 1.563754000	 1.008976000
 H	 5.256728000	 0.251842000	 2.178387000
 H	 4.653692000	 1.837674000	 2.721362000
 O	 2.298586000	 1.123362000	 2.433287000
 N	 2.920419000	-0.132811000	 0.651625000
 C	 3.942912000	-0.662140000	-0.246849000
 C	 3.363093000	-1.720539000	-1.197224000
 H	 4.765585000	-1.132008000	 0.305852000
 H	 4.381281000	 0.132137000	-0.865623000
 O	 4.107109000	-2.283820000	-1.995783000
 O	 2.081543000	-1.963261000	-1.097990000
 Pd	 1.065646000	-0.807876000	 0.260596000
 C	-0.886159000	-0.293844000	 2.523335000
 C	-0.105521000	 0.436603000	 1.602141000
 C	-2.181492000	 0.101368000	 2.853570000
 C	-2.719239000	 1.258313000	 2.280345000
 C	-0.664431000	 1.618349000	 1.051890000
 C	-1.956814000	 2.023360000	 1.392671000
 H	-2.769385000	-0.479453000	 3.558835000
 H	-3.725065000	 1.577137000	 2.538888000
 H	-0.464804000	-1.184948000	 2.981594000
 H	 1.137658000	 0.644247000	 1.976616000
 C	 0.159350000	 2.446250000	 0.095775000
 H	 0.003749000	 3.518528000	 0.232292000
 H	 1.220366000	 2.222871000	 0.205508000
 N	-0.204503000	 2.127529000	-1.338010000
 C	-2.691962000	-2.090217000	-1.481273000
 H	-3.471662000	-1.758406000	-0.784884000
 H	-2.525288000	-3.157269000	-1.313589000
 C	-1.427439000	-1.292118000	-1.206954000
 O	-0.720631000	-1.721682000	-0.224681000
 O	-1.175879000	-0.284812000	-1.909226000
 H	-2.371122000	 2.938574000	 0.976049000
 H	-3.041265000	-1.916532000	-2.501202000
 H	 0.529502000	 2.428798000	-1.985548000
 H	-0.397870000	 1.086620000	-1.488640000
 H	-1.064981000	 2.610630000	-1.611547000

-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

