#! /bin/sh

$AMSBIN/ams << eor

Task GeometryOptimization
System
    Atoms
       C         0.079494    3.845926   -1.144987
       C        -0.602080    3.500128    0.018787
       C        -1.510416    4.377784    0.648842
       C        -1.734819    5.633537    0.098356
       C        -1.057472    5.986841   -1.060867
       C        -0.162350    5.102599   -1.674074
       C        -2.022980    3.681026    1.806219
       C        -1.399750    2.418122    1.828293
       N        -0.551759    2.311840    0.724909
       C        -2.913453    4.022572    2.818130
       C        -3.161446    3.105110    3.829830
       C        -2.519845    1.864062    3.843807
       C        -1.624408    1.502839    2.846386
       C         0.163548    1.173040    0.324278
       C         1.606296    1.165367    0.367237
       C         2.294731    0.000380   -0.000468
       C         1.606657   -1.164691   -0.368426
       C         0.163844   -1.172645   -0.326500
       C        -0.504902    0.000091   -0.000941
       C         2.288605   -2.263115   -0.918848
       N         2.823782   -3.191227   -1.374444
       N         3.690530    0.000387    0.000015
       N        -1.921084   -0.000031    0.000189
       C        -2.726098    0.778839   -0.816717
       C        -4.076625    0.498986   -0.524418
       C        -4.075797   -0.498699    0.528591
       C        -2.724832   -0.778582    0.818734
       C        -5.070723    1.142683   -1.238094
       C        -4.701584    2.050065   -2.231446
       C        -3.362046    2.299953   -2.521586
       C        -2.346482    1.659296   -1.823385
       C        -2.343590   -1.658788    1.824977
       C        -3.358034   -2.299148    2.525069
       C        -4.698035   -2.049528    2.236821
       C        -5.068774   -1.142388    1.243849
       C         2.287698    2.263893    0.918105
       N        -0.550871   -2.311797   -0.727111
       H        -1.293965   -1.836372    2.056966
       H        -3.097255   -3.004996    3.313167
       H        -5.471809   -2.565192    2.805462
       H        -6.121601   -0.942893    1.042783
       H        -3.102525    3.006217   -3.309724
       H        -5.476274    2.565703   -2.798858
       H        -6.123226    0.943025   -1.035498
       H        -1.297236    1.837060   -2.056931
       H        -1.106134    0.544078    2.871406
       H        -2.719378    1.165527    4.656878
       H        -3.857026    3.357812    4.630236
       H        -3.403517    4.997178    2.820782
       H        -2.431905    6.329987    0.566112
       H        -1.221812    6.970131   -1.502093
       H         0.358045    5.411040   -2.580899
       H         0.783433    3.154571   -1.611346
       N         2.822358    3.192151    1.373995
       C        -1.398166   -2.418883   -1.830925
       C        -2.020349   -3.682323   -1.809139
       C        -1.508458   -4.378277   -0.650995
       C        -0.601694   -3.499612   -0.020127
       C         0.078210   -3.844149    1.144968
       C        -1.732597   -5.633988   -0.100232
       C        -2.909588   -4.024916   -2.821799
       C        -1.622645   -1.504112   -2.849530
       C        -0.163217   -5.100849    1.674216
       C        -1.056531   -5.986244    1.060031
       H         0.780937   -3.152016    1.612005
       H         0.356329   -5.408507    2.581796
       H        -1.220637   -6.969480    1.501468
       H        -2.428567   -6.331168   -0.568564
       C        -3.157576   -3.107883   -3.833864
       C        -2.516927   -1.866330   -3.847619
       H        -3.399035   -4.999833   -2.824465
       H        -3.852357   -3.361306   -4.634736
       H        -2.716182   -1.168232   -4.661134
       H        -1.105014   -0.545000   -2.874501
       C         4.506883    0.900114   -0.689848
       C         5.852331    0.570481   -0.442418
       C         5.851965   -0.569925    0.443931
       C         4.506315   -0.899554    0.690232
       C         4.147912   -1.935188    1.542723
       C         6.862417   -1.309795    1.048784
       C         6.863299    1.310277   -1.046500
       C         4.149218    1.935557   -1.542887
       C         6.515359    2.356314   -1.887326
       C         5.173274    2.659816   -2.133352
       H         3.103772    2.175337   -1.736902
       H         4.924189    3.483940   -2.802254
       H         7.295330    2.947845   -2.367191
       H         7.911281    1.067176   -0.865899
       C         5.171464   -2.659555    2.133931
       C         6.513759   -2.355955    1.889164
       H         3.102297   -2.174978    1.735832
       H         4.921811   -3.483793    2.802479
       H         7.293320   -2.947585    2.369572
       H         7.910554   -1.066726    0.869036
    End
End
Properties
    NormalModes Yes
End

Engine DFTB
    Model SCC-DFTB
    ResourcesDir DFTB.org/mio-1-1
    Properties
        Excitations
            SingleOrbTrans
                PrintLowest 5
            End
            TDDFTB
                Calc Singlet
                Lowest 5
            End
            TDDFTBGradients
                Excitation 1
            End
        End
    End
EndEngine

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