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

B

0 1
 C                 -5.42365300   -0.19805000   -1.76047300
 C                 -3.94596300   -0.45439700   -1.44930200
 H                 -5.60764200    0.86874800   -1.93506000
 H                 -6.08480800   -0.52442400   -0.95126000
 H                 -5.67269800   -0.74534300   -2.67117200
 O                 -3.24441700   -1.01638800   -2.31694600
 N                 -3.47378300   -0.09336700   -0.23856600
 C                 -4.17296500    0.83647600    0.64571800
 C                 -3.32426800    2.10151200    0.85450200
 H                 -4.32565700    0.38123700    1.63580200
 H                 -5.15591600    1.13330100    0.27530700
 O                 -3.81675900    3.15189400    1.25378600
 O                 -2.04075900    1.95800400    0.60383900
 Pd                -1.51510300    0.01945000    0.21635600
 C                 -1.53478000   -2.31396700    0.86714400
 C                 -1.12222200   -2.22636500   -0.48265700
 C                 -0.58884000   -2.62977000    1.86967800
 C                  0.73131300   -2.85237500    1.52562000
 C                  0.23478100   -2.46129400   -0.80882300
 C                  1.16014900   -2.76858300    0.17829600
 H                 -0.90895300   -2.72500100    2.90236400
 H                  1.44898000   -3.11862700    2.29661500
 H                  0.53397200   -2.43327200   -1.85256600
 H                 -2.59115900   -2.28974200    1.11368900
 H                 -1.85411000   -2.12512400   -1.28000300
 C                  2.59506500   -3.06601400   -0.17364100
 H                  3.04283900   -3.74616800    0.55396900
 H                  2.67785700   -3.51762400   -1.16436300
 N                  3.51113200   -1.83237200   -0.20354000
 C                  3.44938700   -1.09551800    1.11030500
 H                  2.42390300   -0.76752400    1.27343900
 H                  3.76582000   -1.77286000    1.90439000
 H                  4.10693900   -0.23013000    1.04083800
 C                  3.11591900   -0.90303200   -1.32390400
 H                  3.78084000   -0.04051500   -1.29580300
 H                  3.20929200   -1.43999900   -2.26893900
 H                  2.09110100   -0.57321900   -1.17282200
 C                  4.92424600   -2.29608900   -0.43801800
 H                  4.96645100   -2.84302700   -1.38057100
 H                  5.56900800   -1.41791900   -0.48278900
 H                  5.22714600   -2.94301400    0.38596700
 C                  4.54389900    3.71159100   -1.34422400
 H                  4.17018400    4.73437600   -1.24217500
 H                  5.63205600    3.70809500   -1.24759100
 H                  4.29288500    3.34987200   -2.34831000
 C                  3.95467800    2.75659800   -0.32362100
 N                  2.77910900    3.13981800    0.23693100
 C                  1.97079100    2.24101900    1.03377700
 H                  2.62688900    1.60457500    1.62827500
 H                  1.36360500    2.82576100    1.73247900
 C                  1.00799300    1.37648000    0.19522700
 O                  0.40318400    0.46636400    0.89621800
 O                  0.86242700    1.59062100   -1.01194000
 O                  4.52301500    1.69589100   -0.03106200
 H                  2.30400400    3.93389700   -0.17063400

-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



