#!/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
W	-1.7049	-0.9827	2.9883
W	1.7052	-3.1469	-0.0675
W	1.8715	1.0820	-2.8525
W	-1.8733	3.0493	-0.0668
W	1.7049	-0.9827	2.9882
W	1.8733	3.0493	-0.0668
W	-1.8715	1.0820	-2.8525
W	-1.7052	-3.1469	-0.0675
W	-0.0000	-2.1618	-2.8499
W	-3.5785	0.0950	-0.0709
W	-0.0000	1.9700	2.9903
W	3.5785	0.0950	-0.0709
O	-0.0000	0.0063	1.6420
O	-0.0000	-1.5518	-0.5390
O	1.3396	0.7715	-0.5515
O	-1.3395	0.7716	-0.5515
O	-2.9335	-1.6931	-0.4035
O	2.9268	-0.1845	1.7256
O	-1.3042	-0.7521	-3.0484
O	1.3048	2.6308	1.7304
O	2.9335	-1.6932	-0.4035
O	-1.3048	2.6308	1.7304
O	1.3042	-0.7521	-3.0484
O	-2.9268	-0.1845	1.7256
O	0.0000	1.5080	-3.0613
O	-1.6214	-2.4435	1.7268
O	0.0000	3.3795	-0.3991
O	1.6214	-2.4435	1.7268
O	1.3455	0.7768	3.7250
O	-1.3465	-3.2512	-1.9736
O	3.4880	2.0134	0.2250
O	-3.4900	0.4621	-1.9743
O	-1.3455	0.7768	3.7250
O	3.4900	0.4621	-1.9743
O	-3.4880	2.0134	0.2250
O	1.3465	-3.2512	-1.9736
O	-0.0000	-4.0310	0.2199
O	-2.1416	2.7923	-1.9737
O	0.0000	-1.5542	3.7213
O	2.1416	2.7923	-1.9737
O	-2.7884	-1.6102	4.1841
O	2.7874	-4.4850	0.1231
O	2.4907	1.4343	-4.4307
O	-2.4893	4.6565	0.1209
O	2.7884	-1.6102	4.1841
O	2.4893	4.6565	0.1209
O	-2.4907	1.4343	-4.4307
O	-2.7874	-4.4850	0.1231
O	0.0000	-2.8715	-4.4292
O	-5.2785	-0.1709	0.1219
O	-0.0000	3.2194	4.1891
O	5.2784	-0.1709	0.1219
Si	0.0000	-0.0003	0.0005
END

Charge -4

BASIS
type TZP
core small 
createoutput None
END

SOLVATION
END

XC
  GGA BP86
End

RELATIVISTIC Scalar ZORA

NOPRINT LOGFILE

NumericalQuality Good

eor








