#! /bin/sh

#SBATCH -t 120:00:00
#SBATCH -N 2
#SBATCH -n 16

$ADFBIN/ams <<eor

Task GeometryOptimization
System
    Atoms
C       0.42008800      -1.10174200      -4.13798900
C       0.72406800       0.09409700      -3.41008900
C       0.56913600       0.09535600      -1.99683800
C       0.11755200      -1.07746900      -1.33461000
C      -0.17277000      -2.24401500      -2.11182000
C      -0.01755900      -2.23459900      -3.48386900
C       0.86204800       1.26255700      -1.25041300
C       0.70732300       1.26307000       0.16545200
C       0.26804900       0.09738500       0.78631400
C      -0.02427300      -1.05130200       0.04823100
C       1.16535000       1.25279500      -4.04204100
C       1.45083500       2.40404100      -3.30915000
C       1.30537300       2.43068100      -1.92629100
C       1.58348800       3.60407500      -1.15371900
C       1.42304400       3.59877100       0.21414600
C       0.99968200       2.47504700       0.90356000
C       0.78941100       2.54140400       2.38813600
C       2.03023200       0.43779000       5.21489000
C       1.31667600       1.39532900       4.48044600
N       1.67152100       1.66761200       3.15104200
C       1.67455800       0.12129300       6.51010700
C       0.59156500       0.73739700       7.12251900
C      -0.12204100       1.68148000       6.40963100
C       0.23440300       2.01610700       5.11086400
C       3.08175900       1.86906800       2.86364600
H       0.31320200       0.48297500       8.13449300
H      -0.96557800       2.18092900       6.86566800
H      -0.33522300       2.77601800       4.60152600
H       2.85559600      -0.08469800       4.75656700
H       2.24341000      -0.62752900       7.04366100
H       3.68914400       1.13178500       3.37375800
H       3.25662600       1.76553700       1.79622300
H       3.42180300       2.86615600       3.17416600
H      -0.23618600       2.24039500       2.60575100
H       0.89109300       3.58835600       2.70649100
H       1.63381400       4.50126300       0.77268600
H       1.91872100       4.49633700      -1.66256200
H       1.78939700       3.29441800      -3.82082000
H       1.28540200       1.25716400      -5.11648900
H       0.54000600      -1.09916400      -5.21184900
H      -0.24204100      -3.12617600      -4.05233900
H      -0.51615000      -3.13361400      -1.60369500
H      -0.36323400      -1.94014300       0.56210100
H       0.16865900       0.06975900       1.85956500

  END
End

Properties
    NormalModes Yes
End

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

eor


