[molpro-user] Table of output data incomplete

[Sunil]

Hi,

I was trying to calculate the potential energy surface of CO2 using the
input given below. The program calculates the energy for all the pairs of
C-O distances mentioned in the input. Thus it is expected that the table of
output data contains energies calculated up to C-O distant pair rco1=3.08
and rco2=3.08. However table is incomplete; it outputs energies only up to
rco1=2.58 and rco2=1.10. It seems that the table can output only up to a
certain number of data points. I am using 2002.6 version of MOLPRO. Could
anyone please let me know why this happens?

 ***,CO2 PE curve,
  memory,64,m
  print basis, orbitals, civector
  geomtyp=zmat
  geometry
  ang
  x,y
  C
  O1 C rco1(i)
  O2 C rco2(i) O1 oco
  end
  oco = 180 Degree
  r1(0) = 0.900
  r2(0) = 0.900

  do k=1,50
  if (k.lt.30) then
  dr = 0.02
  else if (k.lt.40) then
  dr = 0.05
  else
  dr = 0.1
  endif
  r1(k)=r1(k-1)+dr
  r2(k)=r2(k-1)+dr
  enddo

  basis =
vqz,                                                                   !
Basis set specification
  i=0
  do k=1,#r1
  do l=1,k
  i=i+1
  rco1(i)=r1(k)
  rco2(i)=r2(l)

  hf
  enhf(i)=energy,


  enddo
  enddo

  table rco1,rco2,enhf
  head R1,R2,SCF
  save co2.tab
  Title Results for CO2
  ---
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