#   start 
rm a22Vprotocol.txt
rm a22VEnergyAll
rm a22V*All
rm DICTNRY
rm chain.dat

./A22Vri1
export status=2 
# + + #############################################
# rgf - cyclus  
while (test $status -eq 2) do
./A22Vri4
export status=$?
cat a22Vpoig.dat leerzeile >> a22VPointAll
cat obenAla2CHASS a22Vpoig.dat unten > input
#
# call Gamess
rm PUNCH
pcgamess > output
#
## cat output >> a22VAll
#
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
A22VriReadOUT
cat a22Vener.dat              >> a22VEnergyAll
## cat a22Vgrad.dat  leerzeile >> a22VGradAll
## cat a22Vhesse.dat leerzeile >> a22VHesseAll
## cat a22Vgmatr.dat leerzeile >> a22VGmatAll
#   cp  a22Vgmatr.dat a22Vgmold.dat
## cat a22Vbmatr.dat leerzeile >> a22VBmatAll
#
./A22Vri2 
export status=$? 
done
#              end rgf start-cycle
#
###################################################
#
# iteration 
export status=3
while (test $status -ne 10) do
#
# VRI search
while (test $status -eq 3) do
# vri
#
./A22Vri3
export status=$?
##
rm a22Vgrad.dat
rm a22Vhesse.dat
rm a22Vgmatr.dat
##   rm a22Vbmatr.dat
##
while (test $status -eq 4) do
# point for grad, hessian and metric 
./A22Vri4
export status=$?
## cat a22Vpoig.dat leerzeile >> a22VPointAll
cat obenAla2CHASS a22Vpoig.dat unten > input
#
# call Gamess
rm PUNCH
pcgamess > output
#
##  cat output >> a22VAll
#
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
A22VriReadOUT
cat   a22Vener.dat                >> a22VEnergyAll
# cat a22Vgrad.dat  leerzeile >> a22VGradAll
# cat a22Vhesse.dat leerzeile >> a22VHesseAll
# cat a22Vgmatr.dat leerzeile >> a22VGmatAll
# cat a22Vbmatr.dat leerzeile >> a22VBmatAll
done
#                 end I5- cycle
done
#                     end vri- cycle
###########################################################
## Uebergang zu RGF cycle 
############
while (test $status -eq 2) do
./A22Vri4
export status=$?
cat a22Vpoig.dat leerzeile > a22VPointAll
cat obenAla2CHASS a22Vpoig.dat unten > input
#
# call Gamess
rm PUNCH
pcgamess > output
#
## cat output >> a22VAll
#
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
A22VriReadOUT
cat a22Vener.dat                >> a22VEnergyAll
## cat a22Vgrad.dat  leerzeile >> a22VGradAll
## cat a22Vhesse.dat leerzeile >> a22VHesseAll
## cat a22Vgmatr.dat leerzeile >> a22VGmatAll
## cat a22Vbmatr.dat leerzeile >> a22VBmatAll
./A22Vri2
export status=$?
# grad + hessian
done
#                      end rgf cycle
## +++++++++++++++++++++++++++++++++++++++
# iter cycle 
./A22Vri5
export status=$?
#                     end iter
done
#                     end cycle over all
# ##################################################
#
exit