%nprocshared=24
%mem=100GB
#p b3lyp/genecp EmpiricalDispersion=GD3 scrf=(cpcm,solvent=generic,read)

Transition state B-C

0 1
 C                  5.57993300   -1.98724800    0.77273500
 C                  4.15592200   -1.60709600    0.43074100
 H                  5.92780200   -1.43626400    1.65304100
 H                  6.25177900   -1.73991600   -0.05682700
 H                  5.63401700   -3.05808200    0.97066300
 O                  3.28791900   -2.55269300    0.36390200
 N                  3.82369700   -0.35367100    0.20836500
 C                  4.79823500    0.73238900    0.26764200
 C                  4.18011100    2.06819300   -0.17277800
 H                  5.66101000    0.53951600   -0.38213300
 H                  5.18540600    0.86838800    1.28619100
 O                  4.88476100    3.07434500   -0.20322100
 O                  2.91315500    2.05448700   -0.49484200
 Pd                 1.96731100    0.24208700   -0.28704700
 C                  0.21676800   -2.08038700   -1.16639500
 C                  0.86431300   -1.59739800   -0.00929700
 C                 -1.10597000   -2.51270900   -1.12754200
 C                 -1.82260800   -2.47777700    0.07979000
 C                  0.15088100   -1.64319200    1.20757600
 C                 -1.17070700   -2.07729300    1.25585500
 H                 -1.59144000   -2.86628900   -2.03363900
 H                  0.63862500   -1.32452500    2.12454400
 H                  0.75426800   -2.10003500   -2.11102600
 H                  2.13332900   -1.97956000    0.12006700
 C                 -3.27860000   -2.85312300    0.11227400
 H                 -3.53361800   -3.55653500   -0.68304600
 H                 -3.55961400   -3.29236600    1.07161600
 N                 -4.23561700   -1.65528000   -0.08214600
 C                 -4.03699800   -1.02521700   -1.43710100
 H                 -2.99038100   -0.74517200   -1.53907400
 H                 -4.30450900   -1.75324400   -2.20350600
 H                 -4.66008500   -0.13359000   -1.49960500
 C                 -4.02581100   -0.61345300    0.98610100
 H                 -4.77636100    0.16150800    0.84340000
 H                 -4.13773500   -1.08422600    1.96295900
 H                 -3.02944200   -0.18432500    0.88848900
 C                 -5.64853900   -2.17017900    0.01648100
 H                 -5.80305500   -2.58903900    1.01129000
 H                 -6.33407600   -1.33929900   -0.15175600
 H                 -5.79763800   -2.93837400   -0.74263200
 C                 -4.83660800    3.25327600    1.38825100
 H                 -4.22438500    3.92102600    2.00060000
 H                 -5.71691900    3.79403900    1.03121200
 H                 -5.18844500    2.42747800    2.01759000
 C                 -4.09537200    2.68151200    0.19217200
 N                 -2.74759000    2.80423700    0.22407400
 C                 -1.86037300    2.21894000   -0.76091000
 H                 -2.41163200    1.47287400   -1.33663600
 H                 -1.50678700    2.97293800   -1.47562100
 C                 -0.63251400    1.57566100   -0.09016900
 O                  0.17575200    1.05078200   -0.94619000
 O                 -0.50869700    1.61812300    1.14090200
 O                 -4.70130100    2.11944000   -0.73076000
 H                 -2.29908400    3.12473300    1.07324000
 H                 -1.70584100   -2.08992600    2.20180600

-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




