#!/bin/bash

#$ -N Sc2C2C86_ipr15_opt
#$ -cwd
#$-q *
#$ -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		  -4.32204400	-1.45541700   -0.10347200
C		  -4.32268300	-0.65056200   -1.30169300
C		  -3.51794800	-1.30804000   -2.28531600
C		  -3.11029500	-2.58309900   -1.73167800
C		  -3.51618200	-2.61347200   -0.34140900
C		  -4.29336500	-0.83830900    1.15843300
C		  -4.38086300	 0.59533000    1.25637200
C		  -4.38209700	 1.38455200    0.08150000
C		  -4.29515100	 0.75103100   -1.20808300
C		  -3.38439700	 1.51224100   -2.03256800
C		  -2.46643900	 0.88555700   -2.93051100
C		  -2.61345700	-0.56719800   -3.12168400
C		  -1.52494200	-1.28537100   -3.67250200
C		  -1.19061700	-2.62474800   -3.22991700
C		  -1.92167000	-3.22208600   -2.16174200
C		  -1.18889800	-3.98447100   -1.20554300
C		  -1.52162300	-3.88740100    0.20199100
C		  -2.61029200	-3.10657900    0.65976300
C		  -2.46233200	-2.37982100    1.93237100
C		  -3.38075900	-1.31229000    2.17413100
C		  -2.99994600	-0.16944600    2.96494800
C		  -3.59975300	 1.01949200    2.39335400
C		  -2.90646500	 2.26371900    2.41033100
C		  -2.90855300	 3.08667500    1.18608500
C		  -3.60311200	 2.59909100    0.04216000
C		  -3.00444400	 2.67775500   -1.27532700
C		  -1.77232400	 3.32867700   -1.50290400
C		  -0.86826900	 2.78941900   -2.52246600
C		  -1.18560900	 1.54235500   -3.21272300
C		  -0.08620100	 0.75525900   -3.78833000
C		  -0.30980000	-0.62828700   -4.05907500
C		   0.75113900	-1.60198400   -3.94573700
C		   0.23089200	-2.80603100   -3.35563000
C		   0.99142200	-3.52660700   -2.36819300
C		   0.23283100	-4.16883100   -1.32689400
C		   0.75491800	-4.25831700    0.01027900
C		  -0.30525800	-3.99496800    0.95502700
C		  -0.08079300	-3.21929300    2.13207700
C		  -1.18045400	-2.39040600    2.64529200
C		  -0.86258400	-1.27944100    3.53853700
C		  -1.76704500	-0.13204200    3.65195300
C		  -1.24660400	 1.17917400    3.92516500
C		  -1.78859700	 2.35068600    3.28865300
C		  -0.66269600	 3.21926100    2.99632800
C		  -0.66398500	 3.99187300    1.84538400
C		  -1.79119000	 3.93295500    0.93239100
C		  -1.25112600	 4.07889700   -0.39368500
C		   0.16181300	 4.31573400   -0.26940300
C		   1.00106800	 3.90211700   -1.29353300
C		   0.49485000	 3.20526600   -2.44808000
C		   1.56577400	 2.38587200   -2.93323300
C		   1.30863500	 1.17231000   -3.61400800
C		   2.36215000	 0.18971800   -3.57525900
C		   2.06204500	-1.20309300   -3.68666400
C		   2.89067200	-1.95281200   -2.77819200
C		   2.35984900	-3.08301800   -2.07142300
C		   2.89331000	-3.30914200   -0.75873400
C		   2.06580000	-3.86608800    0.28007000
C		   2.36642900	-3.23465800    1.52622100
C		   1.31378400	-2.89895700    2.45075800
C		   1.57145900	-1.80984400    3.31655300
C		   0.50089300	-1.05165100    3.89311400
C		   1.00625500	 0.28133500    4.09997600
C		   0.16628900	 1.38519500    4.09559000
C		   0.56197500	 2.60533800    3.44466900
C		   1.77563000	 2.67377100    2.67326400
C		   1.77433700	 3.48858900    1.45933100
C		   0.55950800	 4.17550100    1.10574400
C		   2.70680000	 3.17078300    0.36986900
C		   2.32337900	 3.42499900   -0.98776800
C		   2.71417200	 2.54790600   -2.06261800
C		   3.61453000	 1.46899500   -1.84291300
C		   3.47233700	 0.31185500   -2.65858400
C		   3.78398100	-1.00691100   -2.14861800
C		   4.20803100	-1.17715000   -0.79399100
C		   3.78625100	-2.36700500   -0.12278600
C		   3.47601200	-2.33957500    1.29132900
C		   3.61844300	-1.14648400    2.05336400
C		   2.71916100	-0.94198100    3.13602200
C		   2.32762500	 0.38479200    3.54089200
C		   2.70869900	 1.54524000    2.79055800
C		   3.67551900	 1.33824300    1.75857500
C		   3.67456400	 2.13758100    0.56819000
C		   4.13939500	 1.31060300   -0.52059000
C		   4.43569200	 0.00219600   -0.00249600
C		   4.14154400	 0.01795100    1.40536200
Sc		   2.36895942	-0.43441847    1.17086101
Sc		  -2.07275002	-0.19054732   -0.61988668
C		   0.61569306	 0.30498127    0.00800028
C		  -0.13538789	-0.58693891    0.36682587
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
 


