#JKCS3_run -p CREST -rf input.

xyz -nf DIR_crest -m "--cinp

$PWD/constraints.inp --noreftopo" -cpu 4 -mult 2
cp DIR_crest/calc-LM/*.pkl crest.pkl
JKQC crest.pkl -noname -b -el -cutr el 2.5 -out conf.pkl #cuts with respect to
global min (5kcal/mol)
#JKQC conf.pkl -uniq rg,el -out reduced.pkl
mkdir conformers
cd conformers;JKQC ../conf.pkl -xyz
cd conformers;cp
/scratch/project_2006166/pasidomi/codes/modredundantOPT.sh .
cd conformers;sed -i 's/B A1 A2 F/B 1 2 F/g' modredundantOPT.sh
cd conformers;sh modredundantOPT.sh
cd conformers;sendG-S
####
cd conformers;JKQC -collect log -out dft_frozen.pkl
cd conformers;JKQC dft_frozen.pkl -noname -uniq rg,el,dip -out
dft_reduced.pkl
mkdir opt-wb
cd opt-wb
cd opt-wb;JKQC ../conformers/dft_reduced.pkl -xyz
#JKCS3_run -rf ../dft_reduced.pkl -p G16 -par small -cpu 16 -time 24:00:00 -ch
0 -mult 2 -method “wb97xd 6-31+G* opt=(TS,calcAll,noeigentest)”
cd opt-wb;JKxyz2com -ch 0 -mult 2 -method “wb97xd 6-31+G*
opt=(TS,calcAll,noeigentest)”
cd opt-wb;sendG-S

####
cd opt-wb;JKQC -collect log -out dft_opt_freq.pkl
cd opt-wb;JKQC dft_opt_freq.pkl -noname -sort zero_point_energy -select 1 -
out lowest.pkl
mkdir orca
cd orca;JKQC ../opt-wb/lowest.pkl -xyz
cd orca;sh orca-vtz-vtz.sh
cd orca;sendO-S
PRINTresults -b -dlpno *out

####
cd opt-wb;grep 'Total V=0*' *log | sed "s/.log://" |awk '{print $1" " $4}' |column
-t |sed "s/D[+]/\*10\*\*/" > partitions.txt
cd opt-wb;JKQC -collect log -add PART partitions.txt -b -popEL -column extra
PART -noex -except thujene1_TS_16 -noname | sort -nrk 2 | awk
'BEGIN{rem=0}{rem=rem+$2*$3;printf "%s %f %e %e\n",$1,$2,$3,rem}' |
column -t
Opt(ReadFC,Loose,TS,NoEigenTest) Freq Int=UltraFine MaxDisk=32GB