#! /bin/sh

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

$ADFBIN/ams <<eor

Task GeometryOptimization
System
    Atoms
C       0.47624400      -1.14541700      -3.99124500
C       0.76866300       0.05903500      -3.30725000
C       0.57758600       0.12108300      -1.89859100
C       0.09762900      -1.02788800      -1.19585700
C      -0.17925800      -2.20837300      -1.92912400
C       0.01211900      -2.24900300      -3.29836200
C       0.86717300       1.32304900      -1.19111800
C       0.67210300       1.38192100       0.22395300
C       0.20128400       0.23297800       0.88135000
C      -0.07456700      -0.93978200       0.19643000
C       1.24638000       1.21007000      -3.97559900
C       1.52243700       2.36523600      -3.29108900
C       1.34515800       2.45931000      -1.89630400
C       1.62800000       3.65334200      -1.17223100
C       1.43974100       3.69992600       0.18776700
C       0.97950900       2.60090600       0.90872400
C       0.75036500       2.70016200       2.37711200
C       2.10427100       0.47242100       5.10057500
C       1.33636300       1.45298600       4.43556300
N       1.68862500       1.89504200       3.18729500
C       1.71099400      -0.00103000       6.32989100
C       0.56090300       0.48428800       6.94400100
C      -0.19602200       1.45840500       6.30686500
C       0.17485700       1.94029200       5.07048000
C       3.04523900       1.84143800       2.69583700
H       0.26368800       0.11132800       7.91258700
H      -1.07779400       1.85739800       6.78505200
H      -0.40229500       2.72873400       4.61970000
H       2.97988200       0.05538900       4.63375700
H       2.30203200      -0.76335900       6.81466000
H       3.68841000       1.30142500       3.37285700
H       3.05491900       1.38235500       1.70818800
H       3.42476400       2.85873700       2.58853700
H      -0.25205200       2.36696000       2.64202200
H       0.85500000       3.74239600       2.69075200
H       1.65946400       4.61569900       0.72324600
H       1.99611800       4.51964400      -1.70429700
H       1.88652500       3.23341700      -3.82591700
H       1.39293000       1.16639200      -5.04691100
H       0.61740400      -1.19003400      -5.06242700
H      -0.20642200      -3.16163900      -3.83774600
H      -0.54303300      -3.07973400      -1.40174100
H      -0.43278200      -1.80534400       0.73743400
H       0.03542600       0.25583600       1.94822700

  END
End

Properties
    NormalModes Yes
End

Engine 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

eor


