#!/bin/sh


$ADFBIN/adf << eor
Title   HgMeBr, frozen core
NoPrint SFO, Frag, Functions

Define
 ZERO = 0.0
 R1 = 2.406
 R2 = 2.074
 R3 = 1.100
 ALPHA = 108.215
 X1 = ZERO
 Y1 = ZERO
 Z1 = ZERO
 X2 = ZERO
 Y2 = ZERO
 Z2 = -R1
 X3 = ZERO
 Y3 = ZERO
 Z3 = R2
 X4 = sqrt(6)*(R3/3)*sqrt(1-cos(ALPHA))
 Y4 = ZERO
 Z4 = R2+sqrt(3)*(R3/3)*sqrt(1+(2*cos(ALPHA)))
 X5 = -sqrt(6)*(R3/6)*sqrt(1-cos(ALPHA))
 Y5 = sqrt(2)*(R3/2)*sqrt(1-cos(ALPHA))
 Z5 = R2+sqrt(3)*(R3/3)*sqrt(1+(2*cos(ALPHA)))
 X6 = -sqrt(6)*(R3/6)*sqrt(1-cos(ALPHA))
 Y6 = -sqrt(2)*(R3/2)*sqrt(1-cos(ALPHA))
 Z6 = R2+sqrt(3)*(R3/3)*sqrt(1+(2*cos(ALPHA)))
End

Atoms
 Hg X1 Y1 Z1
 Br X2 Y2 Z2
 C  X3 Y3 Z3
 H  X4 Y4 Z4
 H  X5 Y5 Z5
 H  X6 Y6 Z6
End

XC
 GGA PW91
End

NumericalQuality Good

Basis
 Type DZ
 Core Small
 C C
End

SAVE TAPE10

End Input
eor

$ADFBIN/nmr << eor
NMR
  OUT ISO
  U1K BEST
  NUC 1 3
END
eor

mv TAPE21 HgMeBr.t21