#!/bin/sh

"$ADFBIN/adf" <<eor
    Atoms
    1 Mo      -0.809477000000      -0.003319000000       0.081311000000     R=1.992
    2 O      -0.899933000000       0.085753000000       1.840995000000     R=1.72
    3 O       0.774249000000      -0.681659000000      -0.302668000000     R=1.72
    4 O      -2.675454000000       1.540822000000      -0.113659000000     R=1.72
    5 O      -0.763057000000       0.904305000000      -2.183662000000     R=1.72
    6 O      -1.991627000000      -1.220860000000      -0.411014000000     R=1.72
    7 O       0.099236000000       2.186220000000       0.119588000000     R=1.72
    8 H       0.019560000000       2.667259000000      -0.729713000000     R=1.30
    9 H      -0.332611000000       2.766138000000       0.779386000000     R=1.30
    10 H      -2.646664000000       2.165908000000      -0.866424000000     R=1.30
    11 H      -3.454465000000       0.978202000000      -0.304936000000     R=1.30
    12 H       0.040247000000       0.528648000000      -2.600839000000     R=1.30
    13 H      -1.495068000000       0.531890000000      -2.717119000000     R=1.30
    14 O       1.370250000000      -0.255138000000      -3.205801000000     R=1.72
    15 H       1.269290000000      -1.140152000000      -2.751982000000     R=1.30
    16 H       1.416961000000      -0.523399000000      -4.186238000000     R=1.30
    17 O      -0.871649000000       3.719789000000      -3.136613000000     R=1.72
    18 H      -0.716869000000       2.792511000000      -2.828850000000     R=1.30
    19 H      -0.570677000000       4.314048000000      -2.391336000000     R=1.30
    20 O      -3.145130000000      -0.360519000000      -2.847105000000     R=1.72
    21 H      -3.459816000000      -1.237097000000      -3.197367000000     R=1.30
    22 H      -2.949312000000      -0.600277000000      -1.910060000000     R=1.30
    23 O      -4.411677000000      -2.479902000000      -0.346364000000     R=1.72
    24 H      -3.539421000000      -2.013557000000      -0.243657000000     R=1.30
    25 H      -4.258118000000      -3.312736000000       0.195933000000     R=1.30
    26 O      -1.207550000000      -3.916091000000      -0.440081000000     R=1.72
    27 H      -1.318838000000      -4.279356000000      -1.340271000000     R=1.30
    28 H      -1.400009000000      -2.947538000000      -0.535575000000     R=1.30
    29 O       2.960218000000       2.508503000000      -5.466544000000     R=1.72
    30 H       3.153066000000       2.145123000000      -4.562294000000     R=1.30
    31 H       2.000499000000       2.769739000000      -5.434520000000     R=1.30
    32 O      -1.059697000000      -1.403731000000      -6.107218000000     R=1.72
    33 H      -1.328808000000      -0.509518000000      -5.754943000000     R=1.30
    34 H      -1.270295000000      -2.054734000000      -5.374855000000     R=1.30
    35 O      -2.757544000000       1.640883000000       3.262636000000     R=1.72
    36 H      -2.141772000000       2.341677000000       3.628954000000     R=1.30
    37 H      -2.156650000000       1.068252000000       2.725374000000     R=1.30
    38 O      -1.520746000000       3.921961000000       1.373057000000     R=1.72
    39 H      -1.484233000000       4.502926000000       0.568983000000     R=1.30
    40 H      -2.304643000000       3.347698000000       1.246318000000     R=1.30
    41 O      -3.307935000000       3.341581000000      -1.984420000000     R=1.72
    42 H      -3.847018000000       2.779715000000      -2.643032000000     R=1.30
    43 H      -2.536501000000       3.683809000000      -2.507745000000     R=1.30
    44 O      -5.193016000000       3.826747000000      -0.098723000000     R=1.72
    45 H      -5.463361000000       4.757188000000       0.013471000000     R=1.30
    46 H      -4.448774000000       3.848135000000      -0.763579000000     R=1.30
    47 O       1.538295000000      -1.218427000000      -5.659258000000     R=1.72
    48 H       0.565207000000      -1.277450000000      -5.948896000000     R=1.30
    49 H       2.030945000000      -0.621788000000      -6.307887000000     R=1.30
    50 O       1.681480000000       4.953358000000       0.431877000000     R=1.72
    51 H       2.000728000000       4.368163000000      -0.322813000000     R=1.30
    52 H       2.323714000000       5.687494000000       0.477600000000     R=1.30
    53 O      -3.456835000000      -4.615827000000       1.008153000000     R=1.72
    54 H      -3.806790000000      -5.483236000000       0.728229000000     R=1.30
    55 H      -2.606660000000      -4.511596000000       0.495082000000     R=1.30
    56 O       0.831624000000      -2.867754000000      -2.649309000000     R=1.72
    57 H       1.500025000000      -3.267949000000      -3.293834000000     R=1.30
    58 H       0.969632000000      -3.308141000000      -1.788943000000     R=1.30
    59 O      -0.634827000000       5.279435000000      -0.889332000000     R=1.72
    60 H       0.245328000000       5.361934000000      -0.410316000000     R=1.30
    61 H      -0.909904000000       6.196987000000      -1.081521000000     R=1.30
    62 O       2.991345000000       0.436584000000      -7.162813000000     R=1.72
    63 H       2.537854000000       0.731892000000      -7.975300000000     R=1.30
    64 H       2.983401000000       1.246136000000      -6.556170000000     R=1.30
    65 O      -1.591245000000       1.107081000000      -5.170364000000     R=1.72
    66 H      -0.960861000000       1.824212000000      -5.449025000000     R=1.30
    67 H      -2.478073000000       1.471333000000      -5.349634000000     R=1.30
    68 O      -6.672768000000       1.866712000000      -1.549116000000     R=1.72
    69 H      -6.219578000000       1.149636000000      -1.024923000000     R=1.30
    70 H      -6.346828000000       2.679053000000      -1.085057000000     R=1.30
    71 O      -4.763095000000       1.751830000000      -3.500067000000     R=1.72
    72 H      -4.273328000000       0.917685000000      -3.258296000000     R=1.30
    73 H      -5.548380000000       1.762239000000      -2.873321000000     R=1.30
    74 O      -5.142038000000       1.930579000000       2.008079000000     R=1.72
    75 H      -5.089335000000       2.690597000000       1.374988000000     R=1.30
    76 H      -4.241588000000       1.901546000000       2.450713000000     R=1.30
    77 O       3.282169000000       1.498929000000      -2.877861000000     R=1.72
    78 H       2.644774000000       0.711855000000      -2.908478000000     R=1.30
    79 H       4.131267000000       1.157882000000      -2.539136000000     R=1.30
    80 O       1.346288000000       3.625322000000       2.872405000000     R=1.72
    81 H       1.460410000000       4.119433000000       2.017610000000     R=1.30
    82 H       2.028201000000       4.006943000000       3.457139000000     R=1.30
    83 O      -1.424297000000      -3.320119000000      -4.183350000000     R=1.72
    84 H      -2.272640000000      -3.235129000000      -3.681185000000     R=1.30
    85 H      -0.691908000000      -3.148303000000      -3.532359000000     R=1.30
    86 O      -3.914897000000      -2.975461000000      -2.971075000000     R=1.72
    87 H      -4.201717000000      -2.909525000000      -2.008389000000     R=1.30
    88 H      -4.684700000000      -3.326873000000      -3.456474000000     R=1.30
    89 O      -1.005527000000       3.459539000000       4.315717000000     R=1.72
    90 H      -0.643884000000       3.067711000000       5.133374000000     R=1.30
    91 H      -0.207139000000       3.547618000000       3.720345000000     R=1.30
    92 O      -5.043068000000       0.247829000000      -0.058839000000     R=1.72
    93 H      -5.070319000000      -0.728896000000       0.081632000000     R=1.30
    94 H      -5.127608000000       0.703330000000       0.840498000000     R=1.30
    95 O       2.373975000000      -3.583989000000      -4.691801000000     R=1.72
    96 H       2.163362000000      -2.717213000000      -5.157575000000     R=1.30
    97 H       3.334286000000      -3.541240000000      -4.520162000000     R=1.30
    98 O       0.260303000000       3.150417000000      -5.510440000000     R=1.72
    99 H       0.087120000000       3.801855000000      -6.218567000000     R=1.30
    100 H      -0.081185000000       3.580507000000      -4.674496000000     R=1.30
    101 O       1.940840000000       3.528808000000      -1.784704000000     R=1.72
    102 H       2.046816000000       4.192271000000      -2.493093000000     R=1.30
    103 H       2.518321000000       2.762057000000      -2.082762000000     R=1.30
    End
    Basis
        Type TZP
        Core Large
        CreateOutput None
    End
    GUIBonds
        1 1 3 2.0
        2 4 10 1.0
        3 4 11 1.0
        4 5 13 1.0
        5 5 12 1.0
        6 7 9 1.0
        7 7 8 1.0
        8 14 15 1.0
        9 14 16 1.0
        10 17 18 1.0
        11 17 19 1.0
        12 20 22 1.0
        13 20 21 1.0
        14 23 24 1.0
        15 23 25 1.0
        16 26 27 1.0
        17 26 28 1.0
        18 29 30 1.0
        19 29 31 1.0
        20 32 33 1.0
        21 32 34 1.0
        22 35 37 1.0
        23 35 36 1.0
        24 38 40 1.0
        25 38 39 1.0
        26 41 43 1.0
        27 41 42 1.0
        28 44 45 1.0
        29 44 46 1.0
        30 47 49 1.0
        31 47 48 1.0
        32 50 52 1.0
        33 50 51 1.0
        34 53 54 1.0
        35 53 55 1.0
        36 56 58 1.0
        37 56 57 1.0
        38 59 61 1.0
        39 59 60 1.0
        40 62 63 1.0
        41 62 64 1.0
        42 65 67 1.0
        43 65 66 1.0
        44 68 70 1.0
        45 68 69 1.0
        46 71 72 1.0
        47 71 73 1.0
        48 74 75 1.0
        49 74 76 1.0
        50 77 79 1.0
        51 77 78 1.0
        52 80 82 1.0
        53 80 81 1.0
        54 83 84 1.0
        55 83 85 1.0
        56 86 88 1.0
        57 86 87 1.0
        58 89 90 1.0
        59 89 91 1.0
        60 92 93 1.0
        61 92 94 1.0
        62 95 97 1.0
        63 95 96 1.0
        64 98 99 1.0
        65 98 100 1.0
        66 101 102 1.0
        67 101 103 1.0
        68 1 2 2.0
        69 1 6 2.0
    End
    NoPrint LOGFILE
    XC
        GGA PBE
    End
    Relativistic Scalar ZORA
    SOLVATION
        Surf Delley
        Solv name=Water cav0=0.0 cav1=0.0067639
        Charged method=CONJ
        C-Mat POT
        SCF VAR ALL 
        CSMRSP
    END
    AnalyticalFreq
    End
    NumericalQuality Good
    ScanFreq -1000 0

eor


