#!/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	-1.6412	-1.1334	2.9854
Mo	1.6410	-3.1969	0.0734
Mo	1.7845	1.2165	-2.8718
Mo	-1.7861	3.1124	-0.1877
Mo	1.8044	-0.8533	2.9860
Mo	1.9444	3.0206	0.0752
Mo	-1.9435	0.9383	-2.8719
Mo	-1.8066	-3.1017	-0.1900
Mo	0.1600	-2.1530	-2.8702
Mo	-3.5888	0.1743	0.0719
Mo	-0.1608	1.9920	2.9885
Mo	3.5898	-0.0133	-0.1902
O	0.0004	0.0057	1.5506
O	-0.0027	-1.4661	-0.5106
O	1.2646	0.7246	-0.5216
O	-1.2651	0.7280	-0.5188
O	-2.9632	-1.6619	-0.3908
O	2.9585	-0.1844	1.6937
O	-1.2771	-0.7844	-3.0635
O	1.2762	2.6328	1.7642
O	2.9256	-1.7348	-0.3889
O	-1.3182	2.6592	1.6988
O	1.3152	-0.7129	-3.0652
O	-2.9142	-0.2106	1.7591
O	-0.0411	1.4959	-3.0803
O	-1.6423	-2.4684	1.6920
O	0.0392	3.3920	-0.3833
O	1.6413	-2.4159	1.7580
O	1.3007	0.8119	3.6726
O	-1.3013	-3.1930	-1.9900
O	3.4629	1.9404	0.2191
O	-3.4665	0.4412	-1.9018
O	-1.3516	0.7190	3.6724
O	3.4144	0.4703	-1.9900
O	-3.4138	2.0329	0.2201
O	1.3525	-3.2219	-1.9009
O	-0.0540	-3.9747	0.2194
O	-2.1104	2.7218	-1.9893
O	0.0545	-1.5324	3.6688
O	2.1091	2.7829	-1.9024
O	-2.6879	-1.7358	4.1827
O	2.6876	-4.5268	0.2426
O	2.4210	1.5752	-4.4075
O	-2.4159	4.6825	-0.0160
O	2.8469	-1.4663	4.1815
O	2.5697	4.5934	0.2406
O	-2.5710	1.3028	-4.4096
O	-2.8490	-4.4336	-0.0137
O	0.1596	-2.8760	-4.4092
O	-5.2629	-0.0697	0.2433
O	-0.1543	3.1991	4.1865
O	5.2659	-0.2421	-0.0119
P	-0.0004	-0.0023	0.0006
END

Charge -3

BASIS
type TZP
core small 
createoutput None
END

SOLVATION
END

XC
  GGA BP86
End

RELATIVISTIC Scalar ZORA

NOPRINT LOGFILE

NumericalQuality Good

eor








