#! /bin/sh

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

$ADFBIN/ams <<eor

Task GeometryOptimization
System
    Atoms
C       0.38632200      -1.10522500      -4.10769500
C       0.71850500       0.09304700      -3.38954700
C       0.55487800       0.11658500      -1.97701800
C       0.06607300      -1.03517900      -1.30331300
C      -0.25116700      -2.20686500      -2.06839600
C      -0.08544900      -2.21660500      -3.43962600
C       0.87559600       1.28683600      -1.24266600
C       0.71154800       1.31016200       0.17201900
C       0.23228900       0.16639200       0.80451600
C      -0.08689300      -0.98754000       0.07873900
C       1.19475200       1.23166500      -4.03413000
C       1.50636800       2.38785800      -3.31203900
C       1.35327000       2.43504900      -1.93000700
C       1.65767600       3.61548700      -1.17048500
C       1.49042300       3.62887600       0.19624600
C       1.03157100       2.52621100       0.89745900
C       0.81349800       2.61660100       2.37809800
C       2.20563400       0.73804700       5.30986300
C       1.31238700       1.42598700       4.46765000
N       1.67505000       1.74047900       3.17037600
C       1.84269500       0.37314700       6.59418000
C       0.58977200       0.68270900       7.10206600
C      -0.29291600       1.37891400       6.29128700
C       0.05423700       1.75356800       5.00403200
C       3.08543200       1.71832300       2.82975200
H       0.31233800       0.39728100       8.10636800
H      -1.27191600       1.64861000       6.66392800
H      -0.66486100       2.31156900       4.42808300
H       3.19004100       0.47677300       4.95783700
H       2.55782900      -0.16065000       7.20551900
H       3.48540600       0.70633400       2.86639700
H       3.20835600       2.08309100       1.81629400
H       3.68007100       2.34820000       3.49836800
H      -0.21751400       2.33400900       2.58055600
H       0.92415000       3.66150500       2.68785000
H       1.72224900       4.53170600       0.74541000
H       2.01829200       4.49025900      -1.68807100
H       1.87069100       3.26305400      -3.83112900
H       1.32116900       1.21718800      -5.10727100
H       0.51327700      -1.11949000      -5.17874700
H      -0.33010700      -3.10914500      -3.99838300
H      -0.62144000      -3.07894200      -1.55284500
H      -0.45652300      -1.85966300       0.59890400
H       0.11491800       0.15977900       1.87662700

  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


