#! /bin/sh

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

$ADFBIN/ams <<eor

Task GeometryOptimization
System
    Atoms
C       0.43760700      -1.02508400      -4.19019300
C       0.73972700       0.14418000      -3.44036000
C       0.56668600       0.12492100      -2.02790200
C       0.09441800      -1.05945500      -1.39152000
C      -0.19390000      -2.20029700      -2.19008900
C      -0.01961300      -2.16814500      -3.56130600
C       0.86145000       1.27277700      -1.25983200
C       0.68536700       1.25240300       0.15633300
C       0.22364100       0.07142200       0.75569400
C      -0.06321900      -1.05697300      -0.00050500
C       1.20538500       1.32046600      -4.04926000
C       1.49146200       2.44528000      -3.29929900
C       1.32836400       2.45138500      -1.90582600
C       1.61094100       3.59913200      -1.11653700
C       1.43222700       3.57092300       0.25083500
C       0.98224300       2.43672000       0.91255000
C       0.74358600       2.47940800       2.38822400
C       2.21291800       0.77651200       5.38457500
C       1.30578700       1.41822300       4.52236500
N       1.60849800       1.59852700       3.18254600
C       1.89527300       0.54296700       6.70960700
C       0.67913800       0.94690400       7.23863100
C      -0.21318300       1.60426100       6.40782200
C       0.08803100       1.84665000       5.07895100
C       2.99096800       1.46664900       2.76934100
H       0.43871100       0.76533800       8.27582700
H      -1.16187700       1.94777100       6.79705800
H      -0.63197500       2.38174600       4.48301800
H       3.17189200       0.44882300       5.01923000
H       2.61766400       0.03928100       7.33736600
H       3.35153700       0.45520400       2.94597500
H       3.06194600       1.66103200       1.70469700
H       3.65276100       2.16505100       3.29272700
H      -0.28692500       2.16982700       2.57173700
H       0.83183800       3.51790300       2.72800300
H       1.64824900       4.45871300       0.83017200
H       1.96695300       4.49653800      -1.60258200
H       1.84676200       3.34203400      -3.78811900
H       1.33875100       1.33928900      -5.12208300
H       0.57068500      -1.00557100      -5.26282600
H      -0.24475600      -3.04738000      -4.14824800
H      -0.55312500      -3.09793600      -1.70640500
H      -0.41443700      -1.95420800       0.48992000
H       0.09952500       0.03278800       1.82674200

  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


