    Atoms
    1 O      -7.355234448095       4.002150932063       2.865544359639     R=1.72
    2 O      -4.348957497992       8.556448998712       1.694679318735     R=1.72
    3 H      -2.867739523418       8.689139963346      -4.942662133181     R=1.30
    4 H      -2.574512540334       3.175979579566       6.201680249271     R=1.30
    5 O      -4.247535193443      -0.278777319291       2.392599623824     R=1.72
    6 O      -6.328018659912       6.962642726932       2.968970636685     R=1.72
    7 O      -6.516014863611       7.003011674584      -2.645633065360     R=1.72
    8 O      -5.307831539498      -2.478528855952      -0.361815718880     R=1.72
    9 O      -3.378474792685      10.911347346770       0.065444610756     R=1.72
    10 O      -2.614289485468      -1.083850145101      -2.583996447949     R=1.72
    11 O      -7.368531284961       3.854483780973      -2.736220873826     R=1.72
    12 O      -4.942266316471       4.842109442688      -1.701653591737     R=1.72
    13 O      -2.300121557483       3.817238401417      -6.520069870479     R=1.72
    14 O      -3.446361186457       6.143566758561       0.124231339552     R=1.72
    15 O       0.325866948707       6.822218636537       4.044424322688     R=1.72
    16 O      -1.627267106895       8.560201989208       2.554443771774     R=1.72
    17 O      -4.822023380562       2.815862709745       0.018142536274     R=1.72
    18 O      -4.294753601232       0.341048942070      -4.138121800764     R=1.72
    19 O      -4.508503475211       8.599688637112      -1.491326609127     R=1.72
    20 O      -3.263725366182      -1.302799585317       0.208883720768     R=1.72
    21 O      -2.163479278105       1.242183420671      -1.735438093099     R=1.72
    22 O      -3.492910684349       6.254004299353       2.938717982166     R=1.72
    23 O      -6.804545860902       1.289841414552      -1.604611427861     R=1.72
    24 O      -2.754553043584       2.647557452621       4.129391441091     R=1.72
    25 O       0.089580896882       2.389599327946      -6.488722099102     R=1.72
    26 O      -4.663141656480       2.668906835468      -2.699778857470     R=1.72
    27 O      -4.848980130687       0.803322661599       4.948748324825     R=1.72
    28 O      -1.867553832247       9.044388101091      -0.230140281740     R=1.72
    29 O      -4.719692655200       4.562730539825       4.724046343600     R=1.72
    30 O      -0.218873645531       2.814331857816       3.142069029808     R=1.72
    31 O      -6.002332832591       6.780370913628       0.148658136804     R=1.72
    32 O      -7.105187301653       3.632756079868       0.030884294145     R=1.72
    33 O      -2.547492310488      -3.632382159152      -1.352804773946     R=1.72
    34 O       0.856972762897       4.245711773620       5.284610435780     R=1.72
    35 H      -3.089242960241       3.331307033203      -6.207035074847     R=1.30
    36 O      -4.868451793434      -2.662385892152      -2.841428154334     R=1.72
    37 O      -1.521721868711      11.494609245567      -1.948270615083     R=1.72
    38 O      -4.194941326518      10.991712972907      -2.679302493205     R=1.72
    39 O      -1.526689132418       0.346763597174      -4.688643744056     R=1.72
    40 O      -2.433113705006       3.935161028811      -1.392464337698     R=1.72
    41 O      -4.777220326008       4.698968012926      -4.619056336348     R=1.72
    42 O      -3.575990197191       6.422701950383      -2.780164760290     R=1.72
    43 O      -1.784394750114       4.917511016647       4.033228457565     R=1.72
    44 O      -2.095368311923       8.955561554561      -2.891247361576     R=1.72
    45 O      -1.661931881720       3.461638032777       6.407713961395     R=1.72
    46 O      -2.174919750088       7.642687420739       4.938234437233     R=1.72
    47 O      -0.952268112943       6.272217835639       1.635287260369     R=1.72
    48 O      -4.944239676628       4.746348043285       1.799488744966     R=1.72
    49 O       0.039987857739       7.006571661383      -4.079521907255     R=1.72
    50 O      -1.110674714011       7.039190141801      -1.590485776860     R=1.72
    51 O      -2.507262550350       7.781660901628      -5.028496893689     R=1.72
    52 O      -1.952498190479       5.218165213038      -3.971526669957     R=1.72
    53 O       0.164691761493       5.200376556488      -5.816312158849     R=1.72
    54 O      -0.000161197268       3.191927312523      -3.838587790372     R=1.72
    55 O      -2.653586937017       2.857477918186      -4.088817851446     R=1.72
    56 O      -2.459064883454       3.807776265478       1.407200526213     R=1.72
    57 O      -3.359540650868      10.888224691819       2.733712622997     R=1.72
    58 Mo      -3.691825371586       4.237012626082       3.387538406938     R=1.992
    59 H      -2.077156653236       2.223099313737      -1.613095037232     R=1.30
    60 Mo      -2.168041430945       9.958772777584       1.496335232611     R=1.992
    61 Mo      -4.844712069899      -1.804227366069       1.330427358149     R=1.992
    62 Mo      -4.990987512036       6.920698816008       1.847333477466     R=1.992
    63 Mo      -6.290358127976       3.015066822417       1.634838730764     R=1.992
    64 Mo      -3.536858705561       0.808151547742       3.799943457061     R=1.992
    65 Mo      -0.421137319992       3.142082628990       4.879121620637     R=1.992
    66 O       1.206011343927       0.509211772061       8.222958565188     R=1.72
    67 O      -4.693494843449       2.574215548634       2.707486070660     R=1.72
    68 O      -2.326883720532      -0.161429309741       4.581753923416     R=1.72
    69 Mo      -1.290448388173       6.698249286291       3.483713972444     R=1.992
    70 Mo      -1.683501225314       7.120013744914      -3.381075310511     R=1.992
    71 O      -6.942398523111       1.410136926881       1.771664385803     R=1.72
    72 Mo      -0.707116881035       3.727231610942      -5.342529087279     R=1.992
    73 O       0.199451961859       1.468762118914       5.530549350640     R=1.72
    74 O      -1.602492232689       0.210488593227       7.763459160353     R=1.72
    75 Mo      -2.745739495052       0.941215107517      -3.594004279478     R=1.992
    76 O      -0.830733072949      11.044981535404       1.574805802134     R=1.72
    77 O      -6.659298360962      -1.348289538146       1.797830398055     R=1.72
    78 Mo      -6.169700191510       2.889114549843      -1.603925114198     R=1.992
    79 Mo      -5.159187452872       6.954673106918      -1.558002980994     R=1.992
    80 Mo      -3.447912948617       4.306516581435       0.035521806025     R=1.992
    81 Mo      -3.517465244593      -2.195133775113      -1.495273817838     R=1.992
    82 Mo      -2.733722597274      10.315720947671      -1.596583763495     R=1.992
    83 Mo      -3.705288446402       4.434104318737      -3.305281166606     R=1.992
    84 H      -7.095738938869       4.954074319905       2.970124514631     R=1.30
    85 H      -2.202091932153       1.092008353265       1.135333683615     R=1.30
    86 H      -1.276294140575       1.774274924243       2.249558493246     R=1.30
    87 H      -1.726677336817       6.426640934822       1.037078734503     R=1.30
    88 O       0.305021993430      -1.627181744463       6.320236705514     R=1.72
    89 H       0.680825765379       1.793897158013      -5.983053044011     R=1.30
    90 H      -7.201247713865       4.828165595774      -2.778973141181     R=1.30
    91 H      -4.273933861046      10.540806489573       2.648046439713     R=1.30
    92 H      -6.854841548401      -0.373376697735       1.781128715718     R=1.30
    93 O      -1.831224494952       0.967759883784       2.031364867956     R=1.72
    94 H      -3.059789094498       7.990756240205       4.702468806532     R=1.30
    95 H      -5.719101225126      -2.826818485539      -2.381084115519     R=1.30
    96 H      -4.968124101227      10.386764508074      -2.633919576110     R=1.30
    97 Mo      -0.015223289324       0.159303975071       6.982457010832     R=1.992
    98 O      -4.451458130112      -3.208549146873       2.261762327463     R=1.72
    99 H      -1.401743823486       7.789789373058      -0.935023603900     R=1.30
    100 H       0.196062578200       6.306945702577      -4.842076551392     R=1.30
    101 H       0.739885209349      -1.505117625789       5.473127306219     R=1.30
    End
    GUIBonds
        1 1 84 1.0
        2 3 51 1.0
        3 4 45 1.0
        4 5 64 2.0
        5 6 62 2.0
        6 7 79 2.0
        7 8 81 1.0
        8 8 61 1.0
        9 9 82 1.0
        10 9 60 1.0
        11 10 75 2.0
        12 11 90 1.0
        13 12 83 2.0
        14 13 35 1.0
        15 15 69 2.0
        16 20 81 1.0
        17 20 61 1.0
        18 21 59 1.0
        19 25 89 1.0
        20 32 78 1.0
        21 32 63 1.0
        22 33 81 2.0
        23 34 65 2.0
        24 36 95 1.0
        25 38 96 1.0
        26 39 75 2.0
        27 40 80 2.0
        28 46 94 1.0
        29 46 69 1.0
        30 47 87 1.0
        31 48 58 2.0
        32 49 100 1.0
        33 49 70 1.0
        34 50 99 1.0
        35 51 70 1.0
        36 53 72 2.0
        37 56 80 2.0
        38 57 91 1.0
        39 61 98 2.0
        40 64 68 2.0
        41 77 92 1.0
        42 85 93 1.0
        43 86 93 1.0
        44 1 63 1.0
        45 2 62 2.0
        46 11 78 1.0
        47 13 72 1.0
        48 14 80 2.0
        49 16 60 1.0
        50 16 69 1.0
        51 17 80 1.0
        52 17 63 1.0
        53 18 75 2.0
        54 19 79 2.0
        55 21 75 1.0
        56 22 62 1.0
        57 22 58 1.0
        58 23 78 2.0
        59 24 64 1.0
        60 24 58 1.0
        61 25 72 1.0
        62 26 78 1.0
        63 26 83 1.0
        64 27 64 2.0
        65 28 60 1.0
        66 28 82 1.0
        67 29 58 2.0
        68 30 65 2.0
        69 31 62 1.0
        70 31 79 1.0
        71 36 81 1.0
        72 37 82 2.0
        73 38 82 1.0
        74 41 83 2.0
        75 42 79 1.0
        76 42 83 1.0
        77 43 69 1.0
        78 43 58 1.0
        79 44 82 1.0
        80 44 70 1.0
        81 45 65 1.0
        82 47 69 1.0
        83 50 70 1.0
        84 52 70 1.0
        85 52 83 1.0
        86 54 72 2.0
        87 55 75 1.0
        88 55 83 1.0
        89 57 60 1.0
        90 58 67 1.0
        91 60 76 2.0
        92 60 82 3.0
        93 61 77 1.0
        94 61 81 3.0
        95 63 71 2.0
        96 63 67 1.0
        97 63 78 3.0
        98 65 73 1.0
        99 66 97 2.0
        100 73 97 1.0
        101 74 97 2.0
        102 88 97 2.0
        103 101 88 1.0
    End
    NoPrint LOGFILE
    XC
        GGA PBE
    End
    Relativistic Scalar ZORA
    Geometry
    End
    Charge -4
    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
    QTAIM
        Enabled Yes
    End

