%nprocshared=36
%mem=120GB
#p nosymm scf=xqc b3lyp genecp EmpiricalDispersion=GD3 scrf=(cpcm,solvent=generic,read)

TSb-c-m-nh3-aco_sp

0 1
 C	-5.040082000	-1.937940000	-1.370646000
 C	-3.744763000	-1.567376000	-0.683629000
 H	-5.041464000	-1.586618000	-2.408155000
 H	-5.891157000	-1.469751000	-0.863886000
 H	-5.164082000	-3.021015000	-1.355648000
 O	-3.043405000	-2.529045000	-0.191451000
 N	-3.356617000	-0.314788000	-0.594329000
 C	-4.150938000	 0.779748000	-1.149508000
 C	-3.506514000	 2.146475000	-0.872403000
 H	-5.161898000	 0.800051000	-0.723324000
 H	-4.261054000	 0.682902000	-2.237388000
 O	-4.068538000	 3.164600000	-1.269068000
 O	-2.374787000	 2.144141000	-0.218735000
 Pd	-1.661446000	 0.287730000	 0.303840000
 C	-0.705642000	-1.841534000	 2.253745000
 C	-0.816560000	-1.623861000	 0.862331000
 C	 0.491959000	-2.270803000	 2.822307000
 C	 1.618290000	-2.450082000	 2.012184000
 C	 0.307356000	-1.911990000	 0.063086000
 C	 1.534653000	-2.275953000	 0.624355000
 H	 0.569406000	-2.431087000	 3.894108000
 H	 2.568105000	-2.727221000	 2.463090000
 H	 0.220847000	-1.783626000	-1.012887000
 H	-1.565048000	-1.651402000	 2.892448000
 H	-1.998902000	-2.012292000	 0.318653000
 C	 2.775706000	-2.411715000	-0.227130000
 H	 3.672132000	-2.414364000	 0.394042000
 H	 2.779930000	-3.318328000	-0.837735000
 N	 2.911408000	-1.241133000	-1.184029000
 C	 2.271049000	 1.486884000	 1.739431000
 H	 2.671429000	 0.552444000	 2.152526000
 H	 1.916897000	 2.102521000	 2.569062000
 C	 1.141920000	 1.129471000	 0.786346000
 O	-0.031412000	 1.118945000	 1.299772000
 O	 1.408760000	 0.831915000	-0.405727000
 H	 3.076746000	 1.995546000	 1.204337000
 H	 3.891090000	-1.074793000	-1.429361000
 H	 2.415512000	-1.420365000	-2.061070000
 H	 2.486688000	-0.345433000	-0.788879000

-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

