#!/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
Ta	3.1917	7.4336	5.9896
Ta	0.4094	9.3714	6.1988
Ta	2.6645	9.3520	8.7447
O	3.5162	5.6466	5.6930
O	5.0597	8.1782	6.2067
O	3.0293	7.5092	7.9995
O	1.1784	7.5227	5.8989
O	3.2268	8.1965	4.1185
O	0.9234	9.7739	4.2822
O	0.7461	9.0845	8.1655
O	2.5783	9.0339	10.5557
O	-1.4032	9.0752	6.0744
O	2.7735	9.7670	6.3780
Ta	2.3552	12.1001	6.7683
Ta	5.1375	10.1622	6.5591
Ta	2.8824	10.1815	4.0146
O	2.0307	13.8870	7.0656
O	0.4873	11.3554	6.5512
O	2.5176	12.0251	4.7584
O	4.3686	12.0109	6.8591
O	2.3204	11.3366	8.6392
O	4.6230	9.7595	8.4755
O	4.8016	10.4494	4.5921
O	2.9681	10.4994	2.2035
O	6.9502	10.4582	6.6844
END

Charge -8

BASIS
type TZP
core small 
createoutput None
END

SOLVATION
END

XC
  GGA BP86
End

RELATIVISTIC Scalar ZORA

NOPRINT LOGFILE

NumericalQuality Good

eor








