#!/bin/bash                                                             
#$ -N R_ts_1
#$ -cwd                                                                 
#$ -masterq c8m24.q
#$ -pe c8m24_mpi 16

#Set an environment variable for the location of MPI
#$ -v MPIR_HOME=/usr/local/adf2009.01/bin/hpmpi
 
#The number of slots (CPUs) grid engine allocates
#is set as the variable $NSLOTS
echo "Got $NSLOTS slots."
 
# Use Grid-Engine rsh wrapper if available
# Need this to inherit the correct environment e.g. nice values
export PATH=$PATH
 
export TMPDIR=/scratch
export ADFHOME=/usr/local/adf2009.01
export ADFBIN=$ADFHOME/bin
export ADFRESOURCES=$ADFHOME/atomicdata
export SCMLICENSE=$ADFHOME/license
export SCM_TMPDIR=$TMPDIR
export SCM_USETMPDIR=yes
export SCM_NODOMAINCHECK=yes
export MPIDIR=$ADFHOME/bin/hpmpi
export PATH=$PATH:$MPIDIR/bin:$TMPDIR
        
export SCMWISH=""

$ADFBIN/adf << eor
ATOMS 
B    -1.107050    -0.682078    -0.581592
B     0.883950     0.336922    -0.511592
C     0.311950     1.680922    -1.448592
C     1.436950     2.581922    -1.413592
O     1.137682     0.422195     0.871592
O     1.870291    -0.474525    -1.131951
C    -0.462632    -1.662748    -2.716288
O    -0.618100    -1.785049    -1.305459
H     0.509847    -1.206958    -2.952782
H    -0.494212    -2.676446    -3.143481
H    -1.271354    -1.059446    -3.158827
O    -1.399334    -0.953380     0.780942
O    -2.098867     0.181920    -1.136617
C    -3.183916     0.242896    -0.176823
C    -2.454734    -0.053637     1.190041
C    -1.836328     1.197756     1.826767
H    -1.220185     1.753173     1.110878
H    -1.173867     0.885246     2.644331
H    -2.612435     1.865675     2.232455
H    -3.122742     2.421198    -0.130223
C    -3.851850     1.613982    -0.271691
H    -4.306234     1.733766    -1.266691
H    -4.647746     1.717051     0.483600
C    -4.182792    -0.862941    -0.559814
H    -4.501522    -0.702583    -1.599846
H    -5.076121    -0.858265     0.084378
C    -3.313042    -0.784043     2.227890
H    -2.714672    -0.956999     3.134524
H    -3.653022    -1.758424     1.853780
H    -3.702934    -1.849205    -0.495742
H    -4.191694    -0.181681     2.509364
C     2.223577    -0.480350     1.208827
C     2.941066    -0.707964    -0.178867
C     3.478734    -2.124388    -0.399322
C     3.089984     0.198963     2.273209
C     1.602713    -1.762704     1.782169
H     2.378236    -2.466935     2.123467
H     0.969471    -1.494248     2.638531
H     0.961979    -2.255057     1.041313
H     3.970194    -0.418040     2.518472
H     2.499387     0.330072     3.192348
H     3.427205     1.188299     1.939913
H     4.255798    -2.373483     0.341361
H     2.676000    -2.869976    -0.338356
H     3.931151    -2.187896    -1.400470
C     4.040940     0.322456    -0.467753
H     4.382495     0.187443    -1.505052
H     3.655705     1.346967    -0.369401
H     4.906301     0.195157     0.201490
H     2.277051     2.417196    -2.095982
H    -0.595778     2.084799    -0.986061
H     0.042038     1.304795    -2.441496
C     1.585792     3.595687    -0.449142
O     2.548780     4.407167    -0.308937
H     0.710192     3.680261     0.257784
end

CHARGE -1 0

BASIS
 TYPE TZP
 Core LARGE
end 

relativistic scalar ZORA
  
XC
 GGA BP86
end

Restart /home/cpubill/INSAT/TS_1_C/TAPE21

INTEGRATION  6.0 6.0 6.0

Geometry
 Transition State
 Iterations 100
 branch old
End

ANALYTICALFREQ
END

FILE xyz /home/cpubill/INSAT/TS_1_C/R/geo_TS.xyz

noprint SFO

endinput
eor

echo QUEUE $QUEUE
echo PE $PE
echo NSCM $NSCM

echo $PWD
cd /scratch 
#ls -lR
rm -rf *