#! /bin/sh

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

$ADFBIN/ams <<eor

Task GeometryOptimization
System
    Atoms
C       0.60973000      -1.13899200      -3.99525700
C       0.85090600       0.06357100      -3.30260700
C       0.59754600       0.12232700      -1.90366700
C       0.10424200      -1.03368200      -1.22522400
C      -0.12059000      -2.21100900      -1.96520900
C       0.13192100      -2.24751100      -3.32403400
C       0.83709400       1.33063500      -1.18505800
C       0.58349300       1.38428100       0.22202300
C       0.09988000       0.22456300       0.85352700
C      -0.13557900      -0.94412600       0.16034100
C       1.33897200       1.22534700      -3.94875700
C       1.56672900       2.37920100      -3.25709000
C       1.32933700       2.47259700      -1.87078600
C       1.56551700       3.67336400      -1.14406800
C       1.32954900       3.71846300       0.20246800
C       0.85032400       2.61169100       0.90892400
C       0.62969500       2.70188800       2.36344800
C       2.16091100       0.55781300       5.10941000
C       1.33275900       1.49978400       4.43832400
N       1.61874400       1.90363300       3.18907500
C       1.86030600       0.15282100       6.38245400
C       0.74450300       0.66345800       7.04251400
C      -0.07692600       1.59147900       6.40528600
C       0.19538300       2.00441800       5.12843900
C       2.88393500       1.55757800       2.56649500
H       0.51574200       0.33938800       8.04655800
H      -0.93582800       1.99237800       6.92174700
H      -0.43974600       2.73395800       4.65854700
H       3.01122500       0.13517800       4.60272300
H       2.48987800      -0.57433100       6.87250300
H       2.85171500       0.52831000       2.20847200
H       3.01753700       2.20005800       1.70620900
H       3.69657900       1.68458700       3.27416300
H      -0.34878500       2.32340600       2.65299800
H       0.71811300       3.73245500       2.71111900
H       1.51464300       4.64133900       0.74093500
H       1.92466500       4.54691800      -1.66856200
H       1.93903600       3.25413900      -3.77440600
H       1.52946700       1.18278300      -5.01282900
H       0.80205200      -1.18124500      -5.05803200
H      -0.04912400      -3.16292100      -3.87226300
H      -0.49610800      -3.08745200      -1.45565900
H      -0.51623500      -1.81287200       0.67943200
H      -0.11522900       0.23632200       1.91242800

  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


