#! /bin/sh


$ADFBIN/adf  << eor
Title  UF6 geometry optimization: scalar ZORA

BeckeGrid
 Quality good
End

Geometry
 conv grad=1e-4
End

relativistic scalar zora

Basis
 Type TZP
end

ATOMS cartesian
1 U .000000     .000000 .000000
2 F 2.00000  .000000 .000000
3 F -2.00000 .000000 .000000
4 F .000000 2.00000  .000000
5 F .000000 -2.00000 .000000
6 F .000000     .000000 2.00000
7 F .000000     .000000 -2.00000
END

end input
eor

mv TAPE21 UF6.t21

$ADFBIN/adf  << eor
Title  UF6 frequencies and IR intensities: scalar ZORA

Restart  UF6.t21

Geometry
  Frequencies Symm
End

BeckeGrid
 Quality good
End

relativistic scalar zora

Fragments
 U t21.U
 F t21.F
end

ATOMS cartesian
1 U .000000     .000000 .000000
2 F 2.00000  .000000 .000000
3 F -2.00000 .000000 .000000
4 F .000000 2.00000  .000000
5 F .000000 -2.00000 .000000
6 F .000000     .000000 2.00000
7 F .000000     .000000 -2.00000
END

end input
eor

rm TAPE21 logfile UF6.t21

$ADFBIN/adf  << eor
Title  UF6 geometry optimization: spinorbit ZORA

BeckeGrid
 Quality good
End

Geometry
 conv grad=1e-4
End

relativistic spinorbit zora

Fragments
 U t21.U
 F t21.F
end

ATOMS cartesian
1 U .000000     .000000 .000000
2 F 2.00000  .000000 .000000
3 F -2.00000 .000000 .000000
4 F .000000 2.00000  .000000
5 F .000000 -2.00000 .000000
6 F .000000     .000000 2.00000
7 F .000000     .000000 -2.00000
END

end input
eor

mv TAPE21 UF6.t21

$ADFBIN/adf  << eor
Title  UF6 frequencies and IR intensities: spinorbit ZORA

Restart  UF6.t21

Geometry
  Frequencies Symm
End

BeckeGrid
 Quality good
End

relativistic spinorbit zora

Fragments
 U t21.U
 F t21.F
end

ATOMS cartesian
1 U .000000     .000000 .000000
2 F 2.00000  .000000 .000000
3 F -2.00000 .000000 .000000
4 F .000000 2.00000  .000000
5 F .000000 -2.00000 .000000
6 F .000000     .000000 2.00000
7 F .000000     .000000 -2.00000
END

end input
eor

rm TAPE21 logfile UF6.t21