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ts.sh
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80 lines (75 loc) · 4.55 KB
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#!/bin/bash
#$ -pe smp 4
#$ -q debug
#$ -N gamess
module load gamess
THISNAME=ts-search1
MYRUNGAMESS=$HOME/CBE60547/Labs/Gamess/bin/rungms
cat <<EOF > ~/.gmsrc
set SCR=/scratch365/$USER
set USERSCR=$PWD
EOF
cat<<'EOF' > $THISNAME.inp
$CONTRL SCFTYP=RHF DFTTYP=PBE RUNTYP=SADPOINT COORD=CART ISPHER=1 $END
$BASIS GBASIS=PCseg-1 $END
$FORCE HESS=READ $END
$DATA
H2ON2
C1 1
N 7.0 0.9405942384 -0.3241591975 -0.0156283505
N 7.0 0.0107640781 0.6540868381 0.0152029180
O 8.0 -0.9317086136 -0.2406652788 -0.0189127039
H 1.0 -0.2853795803 -0.9336844866 0.3015543918
H 1.0 1.8537652825 0.1690870887 0.0045149723
$END
$HESS
ENERGY IS -184.6737814637 E(NUC) IS 74.1740447013
1 1 8.31017204E-01 1.46125961E-01 7.06555414E-04-1.42105871E-01 2.88851646E-02
1 2-1.06097190E-03-3.64083936E-01 2.22079857E-02-2.60487424E-03-3.19838288E-02
1 3-2.57390880E-02 9.98066801E-03-2.92842894E-01-1.71479453E-01-7.02134706E-03
2 1 1.46125961E-01 3.45386183E-01-4.81993812E-03-1.74175526E-03-2.53561438E-01
2 2-7.44630351E-03-4.12455338E-02 1.07545052E-01-1.71624749E-03 2.65403532E-03
2 3-2.43175678E-02 1.12719687E-02-1.05793474E-01-1.75051317E-01 2.71002756E-03
3 1 7.06555414E-04-4.81993812E-03 9.57603815E-02 1.19662311E-02 1.21690082E-02
3 2-8.46948623E-02 3.92243051E-03-2.53385750E-02 4.80344007E-02-1.12557372E-02
3 3 1.69667673E-02-1.17561175E-02-5.33831224E-03 1.02305632E-03-4.73433347E-02
4 1-1.42105871E-01-1.74175526E-03 1.19662311E-02 3.22176203E-01 9.57639971E-02
4 2-1.74307772E-02-2.34977124E-01-8.52892964E-02 7.07880248E-03 8.67411625E-02
4 3-3.40053809E-02-9.26551614E-03-3.18358932E-02 2.52715712E-02 7.65001711E-03
5 1 2.88851646E-02-2.53561438E-01 1.21690082E-02 9.57639971E-02 5.66430076E-01
5 2-3.01679492E-02-7.57620320E-02-2.20796196E-01 1.35174377E-02-2.20427747E-02
5 3-1.07676102E-01 5.21913633E-03-2.68452810E-02 1.56030980E-02-7.37832870E-04
6 1-1.06097190E-03-7.44630351E-03-8.46948623E-02-1.74307772E-02-3.01679492E-02
6 2 1.30982887E-01 3.66702674E-04 1.81581738E-02-6.61884115E-02 1.91185978E-02
6 3 1.91588872E-02 3.24321344E-02-9.95259084E-04 2.97075007E-04-1.25334080E-02
7 1-3.64083936E-01-4.12455338E-02 3.92243051E-03-2.34977124E-01-7.57620320E-02
7 2 3.66702674E-04 7.70178574E-01-5.02451126E-03 5.41421894E-02-1.56263015E-01
7 3 1.18952631E-01-5.38741672E-02-1.48543162E-02 3.08049778E-03-4.55613014E-03
8 1 2.22079857E-02 1.07545052E-01-2.53385750E-02-8.52892964E-02-2.20796196E-01
8 2 1.81581738E-02-5.02451126E-03 2.68918162E-01-7.67648652E-02 6.72920869E-02
8 3-1.73274360E-01 8.63671532E-02 8.15783695E-04 1.76070621E-02-2.42106163E-03
9 1-2.60487424E-03-1.71624749E-03 4.80344007E-02 7.07880248E-03 1.35174377E-02
9 2-6.61884115E-02 5.41421894E-02-7.67648652E-02 8.26246788E-02-6.08987065E-02
9 3 6.58157584E-02-8.76891471E-02 2.28320197E-03-8.52384022E-04 2.32193530E-02
10 1-3.19838288E-02 2.65403532E-03-1.12557372E-02 8.67411625E-02-2.20427747E-02
10 2 1.91185978E-02-1.56263015E-01 6.72920869E-02-6.08987065E-02 1.08251171E-01
10 3-6.47390605E-02 5.52017162E-02-6.74497067E-03 1.68350271E-02-2.16553727E-03
11 1-2.57390880E-02-2.43175678E-02 1.69667673E-02-3.40053809E-02-1.07676102E-01
11 2 1.91588872E-02 1.18952631E-01-1.73274360E-01 6.58157584E-02-6.47390605E-02
11 3 3.05625259E-01-9.92307401E-02 5.53060594E-03-3.57633434E-04-2.71063533E-03
12 1 9.98066801E-03 1.12719687E-02-1.17561175E-02-9.26551614E-03 5.21913633E-03
12 2 3.24321344E-02-5.38741672E-02 8.63671532E-02-8.76891471E-02 5.52017162E-02
12 3-9.92307401E-02 6.88061965E-02-2.04249865E-03-3.62735551E-03-1.79318506E-03
13 1-2.92842894E-01-1.05793474E-01-5.33831224E-03-3.18358932E-02-2.68452810E-02
13 2-9.95259084E-04-1.48543162E-02 8.15783695E-04 2.28320197E-03-6.74497067E-03
13 3 5.53060594E-03-2.04249865E-03 3.46278220E-01 1.26292293E-01 6.09272205E-03
14 1-1.71479453E-01-1.75051317E-01 1.02305632E-03 2.52715712E-02 1.56030980E-02
14 2 2.97075007E-04 3.08049778E-03 1.76070621E-02-8.52384022E-04 1.68350271E-02
14 3-3.57633434E-04-3.62735551E-03 1.26292293E-01 1.42199123E-01 3.15943824E-03
15 1-7.02134706E-03 2.71002756E-03-4.73433347E-02 7.65001711E-03-7.37832870E-04
15 2-1.25334080E-02-4.55613014E-03-2.42106163E-03 2.32193530E-02-2.16553727E-03
15 3-2.71063533E-03-1.79318506E-03 6.09272205E-03 3.15943824E-03 3.84510122E-02
$END
EOF
$MYRUNGAMESS $THISNAME.inp > $THISNAME.out
grep 'NSERCH:' $THISNAME.out | gawk '{print $4, $7, $9}' > $THISNAME.sum