#! /bin/sh

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

$ADFBIN/ams <<eor

Task GeometryOptimization
System
    Atoms
C       0.41235200      -1.08907500      -4.12359500
C       0.72787400       0.10807300      -3.39995300
C       0.56568100       0.11985500      -1.98741200
C       0.09507400      -1.04290800      -1.32043000
C      -0.20630000      -2.21193300      -2.09238500
C      -0.04284200      -2.21179200      -3.46365300
C       0.87050300       1.28858800      -1.24622600
C       0.70849400       1.29962700       0.16854700
C       0.24867600       0.14450700       0.79439200
C      -0.05499000      -1.00664000       0.06195600
C       1.18748900       1.25731200      -4.03710800
C       1.48452800       2.41068700      -3.30870100
C       1.33269400       2.44696700      -1.92650400
C       1.62374300       3.62326400      -1.15928200
C       1.45787800       3.62670000       0.20791200
C       1.01423200       2.51330200       0.90159600
C       0.79478000       2.59171400       2.38266300
C       2.18241400       0.70984000       5.31249100
C       1.30453600       1.42825100       4.48211100
N       1.65266300       1.71277200       3.17198200
C       1.83166900       0.38020000       6.60881600
C       0.60731900       0.75616500       7.13876400
C      -0.25889800       1.48258400       6.33880400
C       0.07663800       1.82271600       5.03930700
C       3.05027200       1.62333900       2.79987000
H       0.33960000       0.49757500       8.15261500
H      -1.21457200       1.80418700       6.72980800
H      -0.62574100       2.40845200       4.47031800
H       3.14457100       0.39684200       4.94192200
H       2.53327200      -0.17926400       7.21247100
H       3.40306200       0.59325500       2.83392000
H       3.16959100       1.97513500       1.78129100
H       3.68941100       2.22688600       3.45206000
H      -0.23735700       2.30414500       2.58018000
H       0.89815800       3.63612900       2.70021100
H       1.67983700       4.52858700       0.76287900
H       1.97384100       4.50695900      -1.67097800
H       1.83741000       3.29395600      -3.82253100
H       1.31270800       1.25211000      -5.11072400
H       0.53816600      -1.09520300      -5.19584200
H      -0.27539400      -3.10404400      -4.02789400
H      -0.56348900      -3.09340100      -1.58164200
H      -0.40980000      -1.88778000       0.57772400
H       0.13822200       0.12735300       1.86730700

  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


