#!/bin/bash                                                             
#$ -N F_op_thf_b2pin2
#$ -cwd                                                                 
#$ -masterq cq4m4.q
#$ -pe cq4m4_mpi 12

#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    -0.851941    -0.002015     0.000605
 O    -1.611111    -0.134803    -1.145497
 O    -1.611632     0.132226     1.146289
 C    -3.021930     0.319292     0.718100
 C    -3.022165    -0.318793    -0.718326
 C    -3.275106    -1.827583    -0.717032
 C    -3.921759     0.375395    -1.733529
 C    -3.271265     1.828685     0.716630
 C    -3.923812    -0.372785     1.732689
 B     0.851860    -0.002037     0.000606
 O     1.610960     0.132368    -1.145628
 O     1.611710    -0.134867     1.146142
 C     3.021629     0.319309    -0.718259
 C     3.022518    -0.318823     0.718138
 C     3.271190     1.828695    -0.716931
 C     3.922830    -0.372882    -1.733371
 C     3.275311    -1.827664     0.716839
 C     3.922699     0.375437     1.732783
 H    -3.063073     2.226142     1.719288
 H    -4.316682     2.057832     0.466182
 H    -3.658660    -1.429373     1.860023
 H    -4.975452    -0.310092     1.415213
 H    -3.654063     1.431361    -1.860612
 H    -4.973739     0.314918    -1.416805
 H    -3.067508    -2.225633    -1.719600
 H    -4.321268    -2.053953    -0.467196
 H     4.316904     2.057522    -0.467519
 H     3.062302     2.226361    -1.719417
 H     4.974620    -0.310067    -1.416501
 H     3.657496    -1.429447    -1.860507
 H     4.974429     0.315956     1.414970
 H     3.835166    -0.126329     2.706509
 H     3.068007    -2.225631     1.719499
 H     2.623674    -2.342946    -0.001909
 H    -2.618285     2.342356    -0.002077
 H    -3.834573     0.128426     2.706535
 H    -3.832948    -0.125958    -2.707352
 H    -2.623741    -2.342840     0.001987
 H     2.618966     2.342482     0.002388
 H     3.833024     0.128296    -2.707184
 H     3.654480     1.431198     1.860563
 H     4.321295    -2.054381     0.466563
end

CHARGE 0 0

BASIS
 TYPE TZP
 Core LARGE
end 

relativistic scalar ZORA
  
XC
 GGA BP86
end

INTEGRATION  6

ANALYTICALFREQ
END

noprint SFO
endinput
eor

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

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