#!/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
Nb	-1.7164	-0.9580	3.0442
Nb	1.6978	-3.2162	-0.0826
Nb	1.9252	1.0993	-2.8726
Nb	-1.9169	3.0835	-0.0723
Nb	1.6964	-0.9956	3.0427
Nb	1.9327	3.0687	-0.0871
Nb	-1.9093	1.1232	-2.8707
Nb	-1.7234	-3.1989	-0.0744
Nb	-0.0108	-2.2256	-2.8696
Nb	-3.6393	0.1316	-0.1125
Nb	0.0194	1.9809	3.0656
Nb	3.6372	0.1076	-0.1037
O	0.0003	0.0035	1.8075
O	-0.0053	-1.7094	-0.5820
O	1.4788	0.8475	-0.6090
O	-1.4725	0.8577	-0.6059
O	-3.0487	-1.7398	-0.4382
O	2.9993	-0.2169	1.7606
O	-1.3482	-0.7620	-3.1062
O	1.3702	2.6881	1.7904
O	3.0133	-1.7648	-0.4430
O	-1.3400	2.7140	1.7995
O	1.3495	-0.7836	-3.1013
O	-3.0023	-0.1731	1.7555
O	0.0120	1.5635	-3.1651
O	-1.6888	-2.5216	1.7907
O	0.0159	3.4739	-0.4180
O	1.6575	-2.5603	1.7950
O	1.4221	0.8095	3.9324
O	-1.4432	-3.4020	-2.0826
O	3.6893	2.1004	0.2446
O	-3.6876	0.5117	-2.0899
O	-1.4122	0.8410	3.9316
O	3.6942	0.4680	-2.0869
O	-3.6737	2.1373	0.2410
O	1.3907	-3.4513	-2.0850
O	-0.0221	-4.2527	0.2286
O	-2.2408	2.9581	-2.0734
O	-0.0160	-1.6381	3.9217
O	2.2748	2.9378	-2.0821
O	-2.9248	-1.6014	4.3052
O	2.8694	-4.6494	0.1339
O	2.5680	1.4441	-4.5840
O	-2.5490	4.8210	0.1535
O	2.8853	-1.6606	4.3088
O	2.5869	4.7975	0.1443
O	-2.5513	1.4754	-4.5813
O	-2.9041	-4.6242	0.1423
O	-0.0166	-2.9263	-4.6001
O	-5.4665	-0.1574	0.1021
O	0.0388	3.3504	4.3281
O	5.4601	-0.2072	0.1093
Al	0.0004	0.0012	0.0004
END

Charge -17

BASIS
type TZP
core small 
createoutput None
END

SOLVATION
END

XC
  GGA BP86
End

RELATIVISTIC Scalar ZORA

NOPRINT LOGFILE

NumericalQuality Good

eor








