#!/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	-1.8304	-1.0355	3.0905
Nb	1.8162	-3.2746	-0.0283
Nb	1.9261	1.0926	-2.9992
Nb	-1.9097	3.2122	-0.0540
Nb	1.8153	-1.0710	3.1025
Nb	1.9204	3.2065	-0.0532
Nb	-1.9208	1.1032	-3.0026
Nb	-1.8230	-3.2487	-0.0508
Nb	-0.0001	-2.2174	-3.0212
Nb	-3.7518	0.0634	-0.0347
Nb	0.0088	2.0837	3.0691
Nb	3.7404	0.0461	-0.0278
O	-0.0026	0.0688	1.5714
O	-0.0148	-1.4485	-0.4816
O	1.2731	0.7571	-0.5308
O	-1.2694	0.7720	-0.5337
O	-3.2459	-1.8535	-0.3353
O	3.2161	-0.3566	1.8734
O	-1.3433	-0.7724	-3.4180
O	1.3408	2.9279	1.8387
O	3.2310	-1.8846	-0.3162
O	-1.3235	2.9370	1.8345
O	1.3510	-0.7846	-3.4082
O	-3.2505	-0.3192	1.8721
O	0.0083	1.5203	-3.3555
O	-1.8756	-2.5898	1.8278
O	0.0123	3.7702	-0.3416
O	1.8762	-2.6788	1.8839
O	1.3990	0.7906	3.7494
O	-1.4003	-3.2484	-2.0190
O	3.5320	2.0153	0.2843
O	-3.5383	0.4435	-2.0100
O	-1.4103	0.8116	3.7464
O	3.5402	0.4138	-1.9990
O	-3.5255	2.0389	0.2751
O	1.3729	-3.2563	-2.0010
O	-0.0098	-4.0702	0.2551
O	-2.1315	2.8497	-2.0145
O	-0.0099	-1.6135	3.7287
O	2.1559	2.8344	-2.0088
O	-2.8510	-1.6512	4.4676
O	2.8403	-4.7789	0.0490
O	2.7000	1.5560	-4.5828
O	-2.7040	4.8477	0.0610
O	2.8315	-1.6597	4.4925
O	2.7274	4.8351	0.0644
O	-2.6847	1.5737	-4.5890
O	-2.8596	-4.7447	0.0619
O	0.0018	-3.1392	-4.5915
O	-5.5628	-0.0800	0.0668
O	0.0122	3.2799	4.4457
O	5.5496	-0.1062	0.0898
P	-0.0034	0.0325	0.0070
END

Charge -15

BASIS
type TZP
core small 
createoutput None
END

SOLVATION
END

XC
  GGA BP86
End

RELATIVISTIC Scalar ZORA

NOPRINT LOGFILE

NumericalQuality Good

eor








