#! /bin/sh

# Geometry optimization of a slighly distorted polyethelene chain (6 units in the unit cell)

$ADFBIN/ams << eor

Task GeometryOptimization

GeometryOptimization
   Convergence
      Gradients 1.0e-4
   End
End

System
   Atoms
      C -5.686966610289906 -0.00173661090043054 -0.4355683776313619
      C 1.895723638480955 -0.00173661090043054 -0.4355683776313619
      C -3.159403194032952 -0.00173661090043054 -0.4355683776313619
      C 4.491312517927723 -0.0863455367929557 -0.474315563245167
      C -0.6414620718677587 0.2951925083203292 -0.3915990966867868
      C 6.950850470994863 -0.00173661090043054 -0.4355683776313619
      H -6.951201432748922 0.8860020896101368 1.098388839692907
      H 0.7283521430793004 0.9062923240105974 0.9236806626313948
      H -4.047903951160414 0.9426765116296983 0.8853722637672539
      H 3.145873269393606 0.7752976020042145 1.050585933807339
      H -1.902858714187983 1.074510344152748 1.180825231795906
      H 5.579937435062504 1.017854159367372 1.025095354070417
      H -6.950939675307238 -0.8793662426450884 1.105233273612651
      H 0.6317505734636235 -0.8793662426450884 1.105233273612651
      H -4.423376259050285 -0.8793662426450884 1.105233273612651
      H 3.146135026835287 -0.9900707302510107 1.057430367727084
      H -2.067352365692016 -0.7586675287504774 1.334377669481547
      H 5.686877405977529 -0.8793662426450884 1.105233273612651
      H -5.686618534103184 0.8797167676702464 -1.103339585577878
      H 1.790283468854915 0.878947797439763 -1.127416231785004
      H -3.15905511784623 0.8797167676702464 -1.103339585577878
      H 4.410456168039341 0.7690122800643241 -1.151142491463446
      H -0.576790284167599 1.020121306579756 -1.135070326918629
      H 7.127011768776353 0.7534682953709397 -1.016196632797457
      H -5.571852371888105 -0.783856089153288 -1.124998626807626
      H 1.895778201220154 -0.8852857607466311 -1.100407519984987
      H -3.159348631293752 -0.8852857607466311 -1.100407519984987
      H 4.410162654591847 -0.9959902483525568 -1.148210425870549
      H -0.6344641535070402 -0.6484916142655238 -1.015540900330991
      H 6.950905033734066 -0.8852857607466311 -1.100407519984987
      C -6.950812943854352 0.0006697570117673826 0.4356933698886703
      C 0.7242710564399106 0.03708203634208995 0.4116378321176493
      C -4.428926336438604 -0.04612139106755444 0.3956424425613723
      C 3.38068654505114 -0.01625773059919498 0.3275387816426286
      C -1.921486943590773 0.2660741237064986 0.6146828354694926
      C 5.687004137430418 0.0006697570117673826 0.4356933698886703
   End
   Lattice
      15.16538049754172 0.0 0.0
   End
End

Engine MOPAC
EndEngine

eor