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

B

-1 1
 C                  3.46570100   -3.26206700   -0.23262400
 C                  2.78724900   -1.99207900    0.28980400
 H                  4.15102800   -3.02857400   -1.05676800
 H                  2.74457700   -4.00157600   -0.59649600
 H                  4.04678600   -3.69679000    0.58332100
 O                  3.17718800   -1.50735500    1.37475700
 N                  1.76616100   -1.46918700   -0.41339300
 C                  1.59575400   -1.69076400   -1.84219000
 C                  1.94371300   -0.39949900   -2.61180700
 H                  0.54406800   -1.92905000   -2.06424300
 H                  2.20091000   -2.50868000   -2.24248900
 O                  2.19780600   -0.41643500   -3.81399900
 O                  1.92474500    0.70540100   -1.89751300
 Pd                 1.11989600    0.40967900   -0.01283700
 C                 -1.41875600   -1.35407400    0.63788000
 C                 -0.90926200   -0.20731300    1.30565400
 C                 -0.96536700   -2.61239000    1.01701300
 C                 -0.02290500   -2.75801600    2.04954700
 C                  0.05065800   -0.35649400    2.32179000
 C                  0.49155600   -1.64287300    2.69320100
 H                 -1.32698400   -3.49558200    0.49627200
 H                  0.31653700   -3.75181100    2.32647500
 H                  0.38015900    0.51335400    2.88015700
 H                  1.23602900   -1.75351500    3.47310400
 N                  0.56477600    2.39355900    0.15867800
 H                 -1.34262900    0.76888400    1.10719000
 C                 -2.33417800   -1.17443700   -0.54078200
 H                 -2.10692800   -0.24496700   -1.06962200
 H                 -2.24694300   -2.01229000   -1.23664400
 N                 -3.83966200   -1.08257400   -0.21654600
 C                 -4.36361100   -2.42148500    0.20981700
 H                 -5.42627600   -2.32797300    0.43681900
 H                 -4.21514600   -3.13630100   -0.60077000
 H                 -3.81700000   -2.74231300    1.09701700
 C                 -4.10694500   -0.06775900    0.86514100
 H                 -3.65818500   -0.42400900    1.79234300
 H                 -3.66215800    0.88960000    0.56736100
 H                 -5.18831500    0.01350500    0.98705500
 C                 -4.52646900   -0.62713700   -1.47899500
 H                 -4.34125000   -1.36501700   -2.26136500
 H                 -5.59729600   -0.54829800   -1.28626000
 H                 -4.09341700    0.33720700   -1.75606800
 C                 -0.29709200    2.89876000   -0.91088300
 H                 -0.38927300    3.98555000   -0.80171800
 H                  0.16417600    2.67398000   -1.87815500
 C                  1.00531800    3.26493000    1.08524300
 O                  0.69561500    4.47658900    1.14572800
 C                  1.96289000    2.72551600    2.14786200
 H                  2.82578100    3.39704000    2.21388900
 H                  1.46571500    2.74006900    3.12576500
 H                  2.32048700    1.70971100    1.95184400
 C                 -1.71437200    2.27744100   -0.87172400
 O                 -2.09495700    1.62639600   -1.89070400
 O                 -2.37563000    2.44021200    0.19393500

-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



