#!/bin/bash
#$ -N sp_ams
#$ -cwd
#$ -pe c28m128ib_mpi 28 
#$ -m ae
#$ -r n
#$ -masterq c28m128ib.q 
#$ -o $JOB_NAME.o$JOB_ID
#$ -e $JOB_NAME.e$JOB_ID
#$ -S /bin/bash

############### APP VARS #############
#######################################
. /etc/profile.d/modules.sh
module load adf/2019.102 
clean-user-files.sh $TMPDIR $USER
########### USER VARS & EXEC ##########
#######################################
ulimit -S -c 0 > /dev/null 2>&1

# ==============================
# The Molecule
# ==============================

"$ADFBIN/adf" <<eor > sp.out

ATOMS
Mo	3.1426	7.4755	6.0288
Mo	0.4604	9.4131	6.2388
Mo	2.6865	9.4014	8.6939
O	3.4726	5.8283	5.7291
O	4.9625	8.2604	6.2105
O	3.0285	7.6082	7.9157
O	1.2647	7.6276	5.8826
O	3.2413	8.2813	4.2199
O	1.0166	9.7801	4.3822
O	0.8440	9.0728	8.0727
O	2.5910	9.0789	10.3670
O	-1.2111	9.1069	6.0846
O	2.7735	9.7668	6.3791
Mo	2.4044	12.0581	6.7294
Mo	5.0866	10.1205	6.5193
Mo	2.8604	10.1322	4.0642
O	2.0743	13.7053	7.0291
O	0.5844	11.2732	6.5476
O	2.5185	11.9254	4.8424
O	4.2822	11.9060	6.8755
O	2.3056	11.2523	8.5382
O	4.5303	9.7535	8.3759
O	4.7029	10.4608	4.6854
O	2.9560	10.4547	2.3912
O	6.7581	10.4267	6.6736
END

Charge -2

BASIS
type TZP
core small 
createoutput None
END

SOLVATION
END

XC
  GGA BP86
End

RELATIVISTIC Scalar ZORA

NOPRINT LOGFILE

NumericalQuality Good

eor








