#!/bin/bash

#$ -N Sc2C2C88_hept_opt
#$ -cwd
#$-q *13*,*14*
#$ -pe mpi* 24


. /home/programes/qq/bin/adf.sh 2012

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

$DIRAC <$ADFHOME/atomicdata/Dirac/Sc.2p
rm fort.*


mv TAPE12 t12rel

$ADFBIN/adf -n1 <<eor
create  C  $ADFRESOURCES/ZORA/TZP/C.1s
xc
GGA gradients becke perdew
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  Sc  $ADFRESOURCES/ZORA/TZP/Sc.2p
xc
GGA gradients becke perdew
end
relativistic scalar zora
corepotentials t12rel   <++
Sc   2
end
end input
eor
mv TAPE21  t21.Sc.2p
rm DUMF* SCRTC* TAPE* F*  logfile  *INFO*


$ADFBIN/adf <<EOF

title c80 product [a] fine sp

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

charge  0   0

atoms
C       9.80608   -18.05219    -2.25289
C       8.57868   -18.28657    -2.98391
C       7.59568   -17.24478    -2.93536
C       7.82235   -16.05824    -2.22086
C       7.03818   -15.02289    -2.79457
C       7.43995   -13.68069    -2.67337
C       8.51085   -13.41233    -1.81358
C       9.37364   -12.29481    -2.07359
C      10.75356   -12.54317    -1.61722
C      12.08617   -12.26012    -2.13016
C      10.08866   -16.80069    -1.57680
C      12.89472   -13.35166    -1.77867
C      13.99782   -13.57163    -2.64697
C      14.44980   -14.90787    -2.70329
C      13.70126   -15.96405    -2.11609
C      13.96891   -17.16161    -2.83951
C      13.00425   -18.21381    -2.88248
C      13.03369   -19.07079    -4.00729
C      11.88938   -19.76242    -4.53985
C      10.75000   -19.68686    -3.76368
C       9.73713   -19.75764    -4.58391
C       9.02421   -15.81038    -1.49376
C       8.55358   -19.12062    -4.11583
C       7.75839   -18.73871    -5.26495
C       6.86118   -17.67557    -5.28718
C       6.65321   -16.97366    -4.00780
C       6.31210   -15.55937    -3.93887
C       6.29105   -14.72119    -5.13087
C       6.77042   -13.40560    -5.02858
C       7.27464   -12.81847    -3.80077
C       8.40373   -11.69922    -4.03554
C       9.63196   -11.37946    -3.30994
C       9.32632   -14.46904    -1.21416
C      10.88081   -11.07821    -3.97076
C      12.12854   -11.49784    -3.31302
C      13.26144   -11.76974    -4.13323
C      14.17499   -12.74397    -3.77348
C      14.70832   -13.27651    -4.94966
C      15.23460   -14.62748    -5.03919
C      15.18773   -15.41068    -3.82560
C      14.90095   -16.84134    -3.91973
C      14.75319   -17.57482    -5.15843
C      13.86735   -18.67671    -5.17809
C      10.72992   -13.87033    -1.10772
C      13.05733   -19.08043    -6.36820
C      11.86192   -19.70494    -5.96068
C      10.61646   -19.58094    -6.66959
C       9.35571   -19.58144    -5.93544
C       8.20908   -18.91680    -6.45391
C       8.64042   -18.22789    -7.61615
C       7.73874   -17.12177    -7.55862
C       6.75437   -16.83045    -6.45077
C       6.56196   -15.39077    -6.38038
C       7.39347   -14.57614    -7.32264
C      12.11660   -14.41989    -1.19936
C       8.12090   -13.35309    -7.28666
C       7.50363   -12.76266    -6.11386
C       8.31655   -11.76671    -5.49922
C       9.55672   -11.37881    -6.05722
C      10.86237   -11.04972    -5.41669
C      11.99653   -11.44596    -6.18249
C      13.17642   -11.76950    -5.56124
C      14.01135   -12.78843    -6.14889
C      13.57918   -13.53673    -7.25792
C      14.15756   -14.82076    -7.34547
C      12.45127   -15.75863    -1.43719
C      15.03500   -15.32482    -6.27546
C      14.85142   -16.71953    -6.35372
C      13.89420   -17.12330    -7.48653
C      13.02882   -18.23093    -7.55317
C      11.82262   -18.09929    -8.27388
C      10.67501   -18.84418    -7.85456
C       9.82123   -18.00422    -8.34983
C       9.93956   -16.72773    -8.82452
C       9.18507   -15.58905    -8.58521
C       7.90248   -15.71633    -7.97950
C      11.41037   -16.77404    -1.53335
C       9.97083   -14.40662    -8.48747
C       9.45268   -13.19226    -7.81051
C      10.06161   -12.08192    -7.21421
C      11.53722   -12.21322    -7.34883
C      12.26578   -13.33091    -7.84420
C      11.42791   -14.37933    -8.46827
C      12.14386   -15.64203    -8.61518
C      11.37813   -16.80750    -8.82201
C      13.44169   -15.83124    -8.04624
C      10.41031   -15.88128    -5.09532
C      11.72400   -18.01460    -2.19269
C      11.15629   -14.96524    -4.76750
C      10.80052   -18.86770    -2.63278
Sc      8.36296   -15.47943    -4.80895
Sc     13.17455   -15.11391    -4.80192
end 

units
length angstrom
END

xc
GGA gradients becke perdew
END

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

scf
 iterations  500
end

geometry 
iterations 500
end



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

end input
EOF
 


