Example: GeoOpt+Frequencies of different O2 spin states
*******************************************************

"Download GOFREQ_unrestricted.run"

   #!/bin/sh

   # Neutral O2 singlet state
   # ========================

   AMS_JOBNAME=O2_singlet $AMSBIN/ams << EOF

   Task GeometryOptimization

   Properties 
      NormalModes Yes
   End

   System
      Atoms
         O 1.5 0.0 0.0
         O 0.0 0.0 0.0
      End
   End

   Engine MOPAC
   EndEngine
   EOF

   echo "O2 bond distance (singlet)"
   $AMSBIN/amsreport O2_singlet.results/ams.rkf distance#1#2


   # O2+ doublet state
   # =================

   AMS_JOBNAME=O2+_doublet $AMSBIN/ams << EOF

   Task GeometryOptimization

   Properties 
      NormalModes Yes
   End

   System
      Atoms
         O 1.5 0.0 0.0
         O 0.0 0.0 0.0
      End
      Charge 1
   End

   Engine MOPAC
      UnpairedElectrons 1
   EndEngine
   EOF

   echo "O2 bond distance (doublet, charged)"
   $AMSBIN/amsreport O2+_doublet.results/ams.rkf distance#1#2


   # Neutral O2 triplet state
   # ========================

   AMS_JOBNAME=O2_triplet $AMSBIN/ams << EOF

   Task GeometryOptimization

   Properties 
      NormalModes Yes
   End

   System
      Atoms
         O 1.5 0.0 0.0
         O 0.0 0.0 0.0
      End
   End

   Engine MOPAC
      UnpairedElectrons 2
   EndEngine
   EOF

   echo "O2 bond distance (triplet)"
   $AMSBIN/amsreport O2_triplet.results/ams.rkf distance#1#2

