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

B

-1 1
 C                 -3.99148700   -2.26856100    1.58521700
 C                 -3.21075600   -1.56543400    0.47177000
 H                 -4.56340200   -1.54170300    2.17495100
 H                 -3.34017300   -2.81976500    2.27114400
 H                 -4.69502100   -2.96149300    1.11942200
 O                 -3.64149000   -1.62637800   -0.69704900
 N                 -2.05287500   -0.94839000    0.79469400
 C                 -1.80947800   -0.39956000    2.12481500
 C                 -2.03401400    1.12621600    2.09423100
 H                 -0.76315700   -0.57603100    2.41362900
 H                 -2.43786200   -0.83720800    2.90473300
 O                 -2.23436200    1.77181700    3.11906200
 O                 -1.97295300    1.66866900    0.89656900
 Pd                -1.24278400    0.34843600   -0.50455300
 C                  1.02998900   -1.82035300   -0.22837000
 C                  0.60714200   -0.93249800   -1.25513300
 C                  0.34774900   -3.02116700   -0.07116300
 C                 -0.71537100   -3.37681700   -0.92215500
 C                 -0.47613100   -1.27239600   -2.09662000
 C                 -1.12780400   -2.51841900   -1.92552500
 H                  0.63709300   -3.70143500    0.72601700
 H                 -1.21976300   -4.32702300   -0.77561500
 H                 -0.69438200   -0.65765100   -2.96462200
 H                 -1.95151800   -2.78595100   -2.57616000
 N                  0.73231000    3.33563800   -0.58833600
 H                  1.19265300   -0.05270900   -1.48400800
 C                  2.12921900   -1.43179200    0.72479300
 H                  2.17664900   -0.35298600    0.90048300
 H                  2.00149400   -1.94679300    1.67949800
 N                  3.56088300   -1.78699500    0.26825100
 C                  3.68815600   -3.25032700   -0.03416500
 H                  4.72210900   -3.45895800   -0.31165900
 H                  3.41675900   -3.82043000    0.85542800
 H                  3.02056300   -3.50379600   -0.85675300
 C                  3.93154200   -0.97289200   -0.94470600
 H                  3.26600500   -1.24120300   -1.76452900
 H                  3.82931200    0.07897900   -0.66556300
 H                  4.96158500   -1.21075200   -1.21442500
 C                  4.49427900   -1.41417800    1.39583900
 H                  4.22842100   -2.00288300    2.27510300
 H                  5.51448600   -1.64840600    1.08809500
 H                  4.37658600   -0.34558900    1.58343200
 C                  1.58561400    2.23527000   -0.18612000
 H                  0.99896300    1.45755700    0.32997800
 H                  2.00269900    1.72925400   -1.07356200
 C                 -0.26268900    3.01965200   -1.34771200
 O                 -0.56277900    1.80513200   -1.80584000
 C                 -1.19629600    4.10988000   -1.83363800
 H                 -0.86912200    5.09654000   -1.49551700
 H                 -1.24730800    4.10287000   -2.92973600
 H                 -2.21147200    3.91905200   -1.46340300
 C                  2.78455900    2.54093400    0.74049900
 O                  3.00385500    3.69624500    1.15830200
 O                  3.46877000    1.49118300    1.00266600

-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



