#BSUB -J cp2zrc4h9_14pd_cc330 
#BSUB -o cp2zrc4h9_14pd_cc330.log.%J
#BSUB -n 8
#BSUB -q normal
 
# ------ START of ADF definition section ------
module load adf.2004.01

# POSIX shell convenience function, alter as appropriate
adfrm() { /bin/rm -f [A-Z]* logfile "$@"; }

# Specify the number of processors to use. REMEMBER to change -n on the
# BSUB statement in line 1 if you change this.
NSCM=8

# Define work directory, alter as appropriate
adfwork=$WORKDIR/$LOGNAME/adf/torstein/cp2zrc4h9_14pd_cc330
if [ ! -d $adfwork ]; then mkdir -p $adfwork; fi
# ------ END of ADF definition section ------


#--- Change to working directory, exit on errors
cd $adfwork
adfrm
set -e

adf -n1 <<EOF
create   Zr  $ADFRESOURCES/TZP/Zr.3d
end input
EOF
mv TAPE21  t21.Zr
adfrm

adf -n1 <<EOF
create C $ADFRESOURCES/DZP/C.1s
end input
EOF
mv TAPE21 t21.C
adfrm

adf -n1 <<EOF
create H $ADFRESOURCES/DZP/H
end input
EOF
mv TAPE21 t21.H
adfrm

####Next line for restart only####
#  cp $HOME/adf/zirc/janlasse/cp2zrc4h9_14pd_cc330.t21 .
##################################

adf <<EOF
title  Cp2ZrC4H9+ ... 1,4-pentadiene; PI-complex?

comment
restart cp2zrc4h9_14pd_cc330.t21
end

comment
DFTG energy and geometry.
DFT choice: BP91 + VWN.
end

fragments
Zr  t21.Zr
C   t21.C
H   t21.H
end

atoms cartesian
Zr           -0.00802          -0.00023          -0.03674
C             2.33238          -0.46469          -0.71293
C             2.39896           0.55994           0.24800
C             1.79379           1.70669          -0.30527
C             1.33257           1.38242          -1.59046
C             1.66176           0.03546          -1.84246
H             2.74170          -1.47256          -0.60715
H             2.88870           0.49703           1.22190
H             1.75044           2.69386           0.15805
H             0.84604           2.06624          -2.28841
H             1.47822          -0.50635          -2.77024
C            -2.47310          -0.37562           0.13187
C            -1.92836          -1.57313          -0.34085
C            -1.35557          -1.32531          -1.60758
C            -1.59724           0.02250          -1.93238
C            -2.26870           0.61746          -0.85420
H            -2.99408          -0.24128           1.08363
H            -1.94674          -2.53667           0.17548
H            -0.88561          -2.06756          -2.25543
H            -1.32574           0.51113          -2.86971
H            -2.62340           1.64882          -0.81810
C            -0.02539          -2.10572           3.95923
H             1.03674          -2.39528           4.08030
H            -0.08025          -1.03960           4.24682
C            -0.41619          -2.27710           2.50758
H            -1.49126          -2.03109           2.38670
H            -0.33365          -3.36050           2.27100
C            -0.89337          -2.92196           4.87772
H            -0.61399          -2.77853           5.93383
H            -1.95757          -2.64546           4.77474
H            -0.80695          -3.99884           4.65162
C             0.44516          -1.48198           1.58149
H             0.47718          -1.96306           0.52979
H             1.49446          -1.48245           1.92879
C            -0.87601           2.31625           1.99316
C            -0.42513           1.41666           2.90083
C             0.97957           1.45543           3.42554
H            -0.24364           3.14508           1.66195
H            -1.94868           2.40445           1.79441
H            -1.11631           0.73560           3.40774
C             0.95720           1.34264           4.96125
C             1.68109           2.20016           5.71166
H             2.28689           2.97946           5.22619
H             1.66510           2.11960           6.80859
H             0.35139           0.56333           5.44672
H             1.48383           2.46477           3.11593
H             1.58798           0.56203           2.97769
end

symmetry nosym

geometry
iterations 50
hessupd bfgs
converge e=0.0001 rad=0.01 grad=0.001
step rad=0.10 angle=3
end

xc
lda vwn
gga becke pw91c
end

integration 5.0

atompop gross

scf
iterations 50
converge 1e-6
mix 0.20
diis  ok=0.1
end

charge 1

file xyz cp2zrc4h9_14pd_cc330.mov

noprint bas eigsfo ekin fit frag qmpot sfo

endinput

EOF

# End of ADF input file, now clean up ...
cat logfile >> $HOME/adf/torstein/cp2zrc4h9_14pd_cc330.log
cp TAPE21 $HOME/adf/torstein/cp2zrc4h9_14pd_cc330.t21
cp cp2zrc4h9_14pd_cc330.mov $HOME/adf/torstein
cd $adfwork
/bin/rm -f ./*
cd $HOME
/bin/rmdir $adfwork
ls -ltr ./adf/torstein/cp2zrc4h9_14pd_cc330.*