#! /bin/sh

$ADFBIN/band << eor

UNITS
   length Angstrom
END


Atoms
  O.Region_1       0.00000000       0.00000000       0.00000000    !   1 
  H.Region_1       0.95598067      -0.00675125       0.04695605    !   2 
  H.Region_1      -0.27235084       0.54445503       0.73860412    !   3 
  O.Region_2      -0.60494216       1.46490169       2.08012471    !   4 
  H.Region_2      -1.36174124       1.46490169       2.66613184    !   5 
  H.Region_2       0.15185693       1.46490169       2.66613184    !   6 
  O.Region_2       2.20300071      -1.46837786      -1.32565612    !   7 
  H.Region_2       1.41269969      -1.75817168      -1.78128023    !   8 
  H.Region_2       2.91509001      -1.94050071      -1.75713167    !   9 
  O.Region_2      -1.50296488       0.38335767      -2.26270407    !   10
  H.Region_2      -1.22374034       1.23595156      -2.59627085    !   11
  H.Region_2      -0.94183314       0.22778137      -1.50305317    !   12
  O.Region_2      -1.26586015      -2.22743706       0.52905656    !   13
  H.Region_2      -1.86350326      -2.02544308       1.24889726    !   14
  H.Region_2      -0.71759486      -1.44720433       0.44668931    !   15
  O.Region_2       2.56741860      -1.62760305       1.40348274    !   16
  H.Region_2       2.62568379      -1.68307735       0.44971272    !   17
  H.Region_2       3.11146028      -0.87440516       1.63338252    !   18
  O.Region_3       1.85561863       3.40985337       0.07797373    !   19
  H.Region_3       2.20215679       2.60864811      -0.31462138    !   20
  H.Region_3       1.19434847       3.10556187       0.69948059    !   21
  O.Region_3       0.08469270      -1.99944529      -2.83628507    !   22
  H.Region_3      -0.58300996      -2.66470790      -2.66970682    !   23
  H.Region_3      -0.37211705      -1.16665310      -2.71828366    !   24
  O.Region_3       2.96038454       1.32696848      -1.40635988    !   25
  H.Region_3       2.86805676       0.38177416      -1.52566106    !   26
  H.Region_3       3.78683519       1.54337235      -1.83797428    !   27
  O.Region_3       0.28813964      -4.51118280       0.55801684    !   28
  H.Region_3       0.19940883      -4.70530100      -0.37503968    !   29
  H.Region_3      -0.11511472      -3.64948276       0.66290372    !   30
  O.Region_3      -3.63296983      -2.55354516      -0.88850230    !   31
  H.Region_3      -3.58826479      -2.50371291      -1.84331521    !   32
  H.Region_3      -2.72024484      -2.51147134      -0.60336163    !   33
  O.Region_3       1.76012648       1.19830856       3.25007043    !   34
  H.Region_3       1.65653616       0.36151385       3.70305293    !   35
  H.Region_3       2.52729927       1.07488325       2.69118366    !   36
  O.Region_3      -3.73810993      -0.13907200       0.75150467    !   37
  H.Region_3      -3.66396331      -0.94861779       0.24624494    !   38
  H.Region_3      -3.89254913       0.53994702       0.09482818    !   39
  O.Region_3      -3.98747199       1.47439249      -1.48255293    !   40
  H.Region_3      -3.68541503       2.11381006      -0.83752870    !   41
  H.Region_3      -3.18462420       1.07965163      -1.82278430    !   42
  O.Region_3      -3.36484791       1.08559064       3.12556138    !   43
  H.Region_3      -3.71752974       0.74651716       2.30288636    !   44
  H.Region_3      -3.68790098       0.47982864       3.79251822    !   45
  O.Region_3       2.15143451      -2.15387984       4.03356174    !   46
  H.Region_3       2.18159460      -2.07271050       3.08032966    !   47
  H.Region_3       2.77736140      -1.50229172       4.34945851    !   48
End

BasisDefaults
   BasisType DZ
   O.Region_1 BasisType=TZP Core=None
   H.Region_1 BasisType=TZP Core=None
   O.Region_2 BasisType=DZP
   H.Region_2 BasisType=DZP
End



NumericalQuality Basic

SoftConfinement
   Quality Normal
End

BeckeGrid
   AtomDepQuality
      1 Good
      2 Good
      3 Good
      4 Normal
      5 Normal
      6 Normal
      7 Normal
      8 Normal
      9 Normal
      10 Normal
      11 Normal
      12 Normal
      13 Normal
      14 Normal
      15 Normal
      16 Normal
      17 Normal
      18 Normal
   SubEnd
End

ZlmFit
   AtomDepQuality
      1 Good
      2 Good
      3 Good
      4 Normal
      5 Normal
      6 Normal
      7 Normal
      8 Normal
      9 Normal
      10 Normal
      11 Normal
      12 Normal
      13 Normal
      14 Normal
      15 Normal
      16 Normal
      17 Normal
      18 Normal
   SubEnd
End

END INPUT
eor