#!/bin/bash

#$ -N c72cl_2_opt
#$ -cwd
#$ -q *18*
#$ -pe mpi* 20


. /home/programes/qq/bin/adf.sh 2013

$DIRAC <$ADFHOME/atomicdata/Dirac/C.1s
rm fort.*

$DIRAC <$ADFHOME/atomicdata/Dirac/Cl.2p
rm fort.*
mv TAPE12 t12rel

$ADFBIN/adf -n1 <<eor
create  C  $ADFRESOURCES/ZORA/TZP/C.1s
xc
GGA gradients becke perdew
Dispersion Grimme3 
end
relativistic scalar zora
corepotentials t12rel   <++
C    1
end
end input
eor
mv TAPE21  t21.C.1s
rm DUMF* SCRTC* TAPE* F*  logfile  *INFO*

$ADFBIN/adf -n1 <<eor
create  Cl  $ADFRESOURCES/ZORA/TZP/Cl.2p
xc
GGA gradients becke perdew
Dispersion Grimme3 
end
relativistic scalar zora
corepotentials t12rel   <++
Cl    2
end
end input
eor
mv TAPE21  t21.Cl.2p
rm DUMF* SCRTC* TAPE* F*  logfile  *INFO*

$ADFBIN/adf <<EOF

title c66cl10 iso 4348 geometry optimization

fragments
 C       t21.C.1s
 Cl      t21.Cl.2p
end

charge  0   1
unrestricted

atoms
C		  -2.43227492	-0.73148009   -0.50694021
C		  -2.39227492	 0.62844991    0.08558979
C		  -1.95608492	 0.52768991    1.39314979
C		  -1.81354492	-0.91789009    1.71898979
C		  -2.02522492	-1.66766009    0.52909979
C		  -1.78042492	-0.70161009   -1.72527021
C		  -1.40181492	 0.71002991   -2.00838021
C		  -1.70531492	 1.49334991   -0.86074021
C		  -0.80881492	 2.49126991   -0.36999021
C		  -0.52659492	 2.55621991    1.07089979
C		  -1.04779492	 1.50874991    1.94750979
C		  -0.30273492	 1.09245991    3.05126979
C		  -0.15029492	-0.34103009    3.40089979
C		  -0.87093492	-1.33840009    2.69095979
C		  -0.22652492	-2.57179009    2.47249979
C		  -0.43450492	-3.30914009    1.23507979
C		  -1.19715492	-2.77792009    0.17977979
C		  -0.69566492	-2.89392009   -1.19683021
C		  -0.92834492	-1.79735009   -2.13526021
C		   0.03326508	-1.49224009   -3.09906021
C		   0.42386508	-0.09412009   -3.40416021
C		  -0.26777492	 0.99524991   -2.81004021
C		   0.48616508	 2.13753991   -2.47690021
C		   0.17696508	 2.90857991   -1.28190021
C		   1.41341508	 3.53193991   -0.83239021
C		   1.63146508	 3.71174991    0.51362979
C		   0.64441508	 3.21792991    1.47840979
C		   1.38577508	 2.81120991    2.65933979
C		   0.93050508	 1.74716991    3.41773979
C		   1.86442508	 0.73094991    3.89974979
C		   1.17999508	-0.56505009    3.83523979
C		   1.89414508	-1.75720009    3.49799979
C		   1.13409508	-2.78971009    2.92198979
C		   1.74080508	-3.77227009    2.02617979
C		   0.76770508	-4.09136009    0.98556979
C		   1.17623508	-4.31199009   -0.30908021
C		   0.43076508	-3.70530009   -1.41593021
C		   1.40004508	-3.41002009   -2.45658021
C		   1.21482508	-2.30426009   -3.26750021
C		   2.33764508	-1.42202009   -3.58084021
C		   1.82462508	-0.04802009   -3.61453021
C		   2.62220508	 1.04564991   -3.15331021
C		   1.91826508	 2.17353991   -2.69736021
C		   2.49309508	 3.07911991   -1.70466021
C		   3.73875508	 2.82638991   -1.18062021
C		   3.99476508	 3.06222991    0.23749979
C		   2.97396508	 3.51131991    1.06315979
C		   2.82273508	 2.95111991    2.40089979
C		   3.69900508	 1.97297991    2.84378979
C		   3.19824508	 0.82651991    3.60095979
C		   3.93213508	-0.37034009    3.16645979
C		   3.31360508	-1.64468009    3.14919979
C		   3.87189508	-2.57857009    2.24493979
C		   3.07701508	-3.68774009    1.71387979
C		   3.52715508	-3.96957009    0.35366979
C		   2.60457508	-4.29206009   -0.63137021
C		   2.74586508	-3.73122009   -1.96993021
C		   3.80102508	-2.87890009   -2.25442021
C		   3.58172508	-1.68553009   -3.07064021
C		   4.38344508	-0.58871009   -2.51021021
C		   3.93977508	 0.75482991   -2.58006021
C		   4.45959508	 1.61847991   -1.58738021
C		   5.16304508	 1.11237991   -0.44001021
C		   4.88866508	 2.00220991    0.69464979
C		   4.74578508	 1.47459991    1.95640979
C		   4.86990508	 0.02601991    2.16120979
C		   5.22205508	-0.83606009    1.09341979
C		   4.81145508	-2.17949009    1.23230979
C		   4.61242508	-3.03849009    0.05881979
C		   4.74535508	-2.51023009   -1.20375021
C		   5.08669508	-1.09198009   -1.37038021
C		   5.38619508	-0.24906009   -0.25751021
Cl		  -4.05532767	 1.19945580    0.16179902
 END

units
length angstrom
END

xc
GGA gradients becke perdew
Dispersion Grimme3 
END

relativistic scalar zora
corepotentials t12rel   <++
 C      1
 Cl 2
end

scf
 iterations  300
end

geometry
 iterations 300
end

eprint
 EIGVAL  20 20
 SFO NOOVL, NOEIG
 ORBPOP 20 20
 subend
end

end input
EOF
 
