# aufrauemen 
rm ala2*All
rm ala2protocol.txt
rm output
#
# start
#
A22ntGS1 
#  
cat ala2poig.dat leerzeile.dat > ala2PointAll
cat obenAla2CHASS ala2poig.dat unten > input 
#
# call Gamess
rm PUNCH
pcgamess > output
#
cat output >> ala2All
#
grep 'FINAL ENERGY' output > Energyfile
grep -A63 'COORDINATE        GRADIENT' output > Gradfile
grep -A765 'HESSIAN MATRIX IN INTERNAL COORDINATES' output > Hessfile
grep -A884 'B MATRIX' output > Bmatfile
grep -A1520 'G MATRIX' output > Gmatfile
A22readOUTsvd
cat ala2ener.dat                >> ala2EnergyAll
cat ala2grad.dat  leerzeile.dat >> ala2GradAll
cat ala2hesse.dat leerzeile.dat >> ala2HesseAll
cat ala2gmatr.dat leerzeile.dat >> ala2GmatAll
cp  ala2gmatr.dat ala2gmold.dat
cat ala2bmatr.dat leerzeile.dat >> ala2BmatAll
#   projector
A22ntGS2
#   predictor 
A22ntGS5 
cat ala2poig.dat leerzeile.dat >> ala2PointAll
#                   GS  cycle 
export status=0     
while (test $status -ne  10 ) do
#   energy and gradient 
cat obenAla2CHASS ala2poig.dat unten > input
#
#  call Gamess
rm PUNCH
pcgamess > output
#
cat output >> ala2All
grep  'FINAL ENERGY IS' output > Energyfile
grep -A63 'COORDINATE        GRADIENT' output > Gradfile
grep -A765 'HESSIAN MATRIX IN INTERNAL COORDINATES' output > Hessfile
grep -A884 'B MATRIX' output > Bmatfile
grep -A1520 'G MATRIX' output > Gmatfile
A22readOUTsvd
export status=$?
# energy,  gradient, hessian , metric
cat ala2ener.dat                >> ala2EnergyAll
cat ala2grad.dat  leerzeile.dat >> ala2GradAll
cat ala2hesse.dat leerzeile.dat >> ala2HesseAll
cat ala2gmatr.dat leerzeile.dat >> ala2GmatAll
cat ala2bmatr.dat leerzeile.dat >> ala2BmatAll
#  new GS point and test
A22ntGS3 
export status=$?
#
if (test $status -eq  1 ) 
then
# new adapted projector
A22ntGS2
#
cat Ala2NewP ala2poig.dat >> ala2PointAll
#   predictor 
A22ntGS5 
export status=$?
fi
done
#                     end GS cycle
exit