 #! /bin/sh

# ==============================
# The Molecule
# ==============================

"$ADFBIN/adf" <<eor
    Atoms
    1 U       1.908028210000       0.985579980000       0.146458920000     R=2.100
    2 O       0.330241020000      -0.652426060000       0.690293560000     R=1.517
    3 O       3.389180850000       2.964912910000      -0.444962880000     R=1.517
    4 O      -0.343583070000       0.644515090000       0.692942030000     R=1.517
    5 O       4.364853670000       1.018375200000      -0.515474680000     R=1.517
    6 H      -3.967494310000       1.065565610000       1.854771280000     R=1.350
    7 H      -2.069913960000       1.826669670000      -1.758316720000     R=1.350
    8 O       5.519663690000       2.834928810000      -1.007902830000     R=1.517
    9 N       4.468027110000       2.294432260000      -0.669247790000     R=1.608
    10 O       1.509649620000       0.827753440000      -1.747061870000     R=1.517
    11 O       2.430711140000       1.204504460000       1.890307300000     R=1.517
    12 H      -1.282000000000       6.610353790000       0.349817700000     R=1.350
    13 H       4.568832110000      -4.903958410000       0.018470880000     R=1.350
    14 N       2.969281380000      -1.364404630000       0.100049160000     R=1.608
    15 C       3.637789960000      -1.846502310000       1.170068690000     R=1.700
    16 C       2.867236140000      -2.145518280000      -0.997274700000     R=1.700
    17 C       4.226130230000      -3.108896720000       1.179270640000     R=1.700
    18 C       3.427940620000      -3.417428290000      -1.065794070000     R=1.700
    19 C       4.121032930000      -3.909531980000       0.041281700000     R=1.700
    20 H       3.693983590000      -1.188868760000       2.038237430000     R=1.350
    21 H       2.316859980000      -1.724912720000      -1.839884050000     R=1.350
    22 H       3.315134860000      -4.007857400000      -1.974897530000     R=1.350
    23 H       4.753565270000      -3.452500750000       2.069413840000     R=1.350
    24 N       0.624741100000       3.228892170000       0.211856850000     R=1.608
    25 C      -0.006723200000       3.620835340000       1.339484870000     R=1.700
    26 C       0.571169100000       4.037825550000      -0.867912390000     R=1.700
    27 C      -0.699311980000       4.825356960000       1.429204370000     R=1.700
    28 C      -0.102393060000       5.256607340000      -0.858682770000     R=1.700
    29 C      -0.747300430000       5.660250400000       0.311586050000     R=1.700
    30 H       0.050776320000       2.937227000000       2.187666220000     R=1.350
    31 H       1.091064150000       3.686691680000      -1.760154520000     R=1.350
    32 H      -0.116581400000       5.873111820000      -1.757079470000     R=1.350
    33 H      -1.189253300000       5.096792870000       2.364167610000     R=1.350
    34 U      -1.913647080000      -0.991845110000       0.113154620000     R=2.100
    35 O      -3.388613570000      -2.972409380000      -0.481263540000     R=1.517
    36 C      -3.317029650000       3.458297030000      -1.065851340000     R=1.700
    37 O      -4.371775260000      -1.029395050000      -0.542632200000     R=1.517
    38 C      -4.169519560000       3.880556140000      -0.044221290000     R=1.700
    39 N      -4.474380550000      -2.306426140000      -0.685546590000     R=1.608
    40 O      -5.531754130000      -2.852860420000      -0.995077370000     R=1.517
    41 H      -5.069845160000       3.305215360000       1.849641160000     R=1.350
    42 H      -3.093020340000       4.095609070000      -1.921304040000     R=1.350
    43 O      -1.499946070000      -0.821888800000      -1.778213100000     R=1.517
    44 O      -2.445060270000      -1.226205690000       1.852100230000     R=1.517
    45 H      -4.635834140000       4.866128340000      -0.081762060000     R=1.350
    46 H       1.336834700000      -6.582181250000       0.254574560000     R=1.350
    47 N      -0.623662440000      -3.230870470000       0.151863680000     R=1.608
    48 C      -0.004208030000      -3.635186710000       1.281544500000     R=1.700
    49 C      -0.541966610000      -4.017941440000      -0.942337180000     R=1.700
    50 C       0.706687060000      -4.829710260000       1.358057700000     R=1.700
    51 C       0.149874970000      -5.226383380000      -0.946408100000     R=1.700
    52 C       0.784850270000      -5.641596080000       0.225306550000     R=1.700
    53 H      -0.086824230000      -2.969974730000       2.142191890000     R=1.350
    54 H      -1.051295470000      -3.656616070000      -1.836616830000     R=1.350
    55 H       0.187503020000      -5.823082580000      -1.857944740000     R=1.350
    56 H       1.188743070000      -5.110412990000       2.294451890000     R=1.350
    57 N      -2.978580140000       1.355171520000       0.050581010000     R=1.608
    58 C      -3.801460420000       1.769209100000       1.038313380000     R=1.700
    59 C      -2.741616490000       2.194013140000      -0.981232150000     R=1.700
    60 C      -4.413516830000       3.020245410000       1.027425730000     R=1.700
    61 H      -0.449600590000      -0.258471580000      -2.275041860000     R=1.350
    62 H       0.467804640000       0.255585980000      -2.269830300000     R=1.350
    End
    GUIBonds
        1 1 11 2.0
        2 1 10 2.0
        3 1 2 1.0
        4 1 4 1.0
        5 1 14 1.0
        6 2 4 1.0
        7 3 9 1.0
        8 5 9 1.0
        9 6 58 1.0
        10 7 59 1.0
        11 8 9 1.0
        12 12 29 1.0
        13 13 19 1.0
        14 14 15 1.0
        15 14 16 1.0
        16 15 20 1.0
        17 15 17 1.5
        18 16 21 1.0
        19 16 18 1.5
        20 17 23 1.0
        21 17 19 1.5
        22 18 22 1.0
        23 18 19 1.5
        24 24 26 1.5
        25 24 25 1.5
        26 25 30 1.0
        27 25 27 1.5
        28 26 31 1.0
        29 26 28 1.5
        30 27 33 1.0
        31 27 29 1.5
        32 28 32 1.0
        33 28 29 1.5
        34 34 44 2.0
        35 34 43 2.0
        36 34 57 1.0
        37 35 39 1.0
        38 36 42 1.0
        39 36 59 1.5
        40 36 38 1.5
        41 37 39 1.0
        42 38 45 1.0
        43 38 60 1.5
        44 39 40 1.0
        45 41 60 1.0
        46 46 52 1.0
        47 47 48 1.5
        48 47 49 1.5
        49 48 53 1.0
        50 48 50 1.5
        51 49 54 1.0
        52 49 51 1.5
        53 50 56 1.0
        54 50 52 1.5
        55 51 55 1.0
        56 51 52 1.5
        57 57 58 1.0
        58 57 59 1.0
        59 58 60 1.5
        60 1 3 1.0
        61 1 5 1.0
        62 34 35 1.0
        63 34 37 1.0
    End
    Save TAPE13
    NoPrint LOGFILE
    XC
        GGA PBE
        DISPERSION Grimme3
    End
    Relativistic Scalar ZORA
    Gradient Yes
    Unrestricted Yes
    Charge 0.0 2.0
    ZlmFit
        Quality Good
    End
    SOLVATION
        Surf Esurf
        Solv name=Pyridine cav0=0.0 cav1=0.0067639
        Charged method=CONJ
        C-Mat POT
        SCF VAR ALL
        CSMRSP
    END
    BeckeGrid
        Quality Good
    End
    NumericalQuality Good
    Basis
	type TZP
	core Small
	createoutput None
    End
    SCF
        OldSCF Yes
    End

eor
