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

TSb-c-o-aco_sp

0 1
 C	 4.564051000	 1.165602000	 1.816358000
 C	 3.164740000	 0.659701000	 1.548126000
 H	 5.000945000	 1.601858000	 0.912200000
 H	 5.211861000	 0.339505000	 2.131383000
 H	 4.535331000	 1.916212000	 2.606670000
 O	 2.224895000	 1.060786000	 2.333428000
 N	 2.910261000	-0.152626000	 0.547534000
 C	 3.952036000	-0.647683000	-0.347893000
 C	 3.449713000	-1.830568000	-1.192846000
 H	 4.837302000	-0.987401000	 0.201902000
 H	 4.283889000	 0.136773000	-1.041711000
 O	 4.231229000	-2.394505000	-1.955196000
 O	 2.195308000	-2.168178000	-1.049627000
 Pd	 1.093751000	-0.952695000	 0.197970000
 C	-0.985063000	-0.403288000	 2.235083000
 C	-0.142143000	 0.364996000	 1.401820000
 C	-2.306362000	-0.040111000	 2.486953000
 C	-2.808086000	 1.142853000	 1.938338000
 C	-0.663149000	 1.580078000	 0.877757000
 C	-1.979406000	 1.959874000	 1.167712000
 H	-2.936481000	-0.661374000	 3.117362000
 H	-3.830309000	 1.450216000	 2.140020000
 H	-0.592557000	-1.313245000	 2.680236000
 H	 1.102644000	 0.570168000	 1.858271000
 C	 0.238165000	 2.584046000	 0.191719000
 H	-0.015175000	 3.587331000	 0.541581000
 H	 1.283581000	 2.393001000	 0.432781000
 N	 0.189373000	 2.697922000	-1.349071000
 C	-1.227625000	 2.751681000	-1.854293000
 H	-1.709636000	 1.801724000	-1.628902000
 H	-1.743519000	 3.583293000	-1.374476000
 H	-1.194613000	 2.911130000	-2.932855000
 C	 0.893516000	 1.541721000	-2.008614000
 H	 0.905656000	 1.722297000	-3.085079000
 H	 1.911687000	 1.488771000	-1.623823000
 H	 0.335053000	 0.632407000	-1.784678000
 C	 0.902817000	 3.972337000	-1.718313000
 H	 1.917463000	 3.932317000	-1.320217000
 H	 0.931220000	 4.055197000	-2.805025000
 H	 0.364649000	 4.820242000	-1.293590000
 C	-2.868907000	-2.321866000	-0.866079000
 H	-3.396675000	-2.060879000	 0.059469000
 H	-2.670894000	-3.397074000	-0.844394000
 C	-1.571535000	-1.523767000	-0.918152000
 O	-0.624642000	-2.022675000	-0.185870000
 O	-1.498156000	-0.482570000	-1.589194000
 H	-2.362464000	 2.911895000	 0.810834000
 H	-3.508697000	-2.073552000	-1.715939000

-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

