[Wien] What difference between case.outputt and case.dos

[kongshi]

Part of difference in file:

  case.outputtup             case.dos1up

  0.64200   170.01           0.64200  138.39558411

  0.64400    99.10           0.64400  100.02245331

  0.64600    37.37           0.64600   53.89491653

  0.64800    16.70           0.64800   27.42510796

  0.65000    17.44           0.65000   20.72312164

  0.65200    23.74           0.65200   22.59245491

  0.65400    26.10           0.65400   24.97349739

  0.65600    26.01           0.65600   25.78597260

  0.65800    25.87           0.65800   25.72756195

  0.66000    25.31           0.66000   25.50901413

  0.66200    25.24           0.66200   25.70712852

  0.66400    26.00           0.66400   27.44825554

  0.66600    28.00           0.66600   33.43881607

  0.66800    45.43           0.66800   45.07936478

  0.67000    58.94           0.67000   59.14973068

  0.67200    74.16           0.67200   70.63384247

  0.67400    90.50           0.67400   67.93102264

  0.67600    42.55           0.67600   44.05356216

  0.67800     3.78           0.67800   17.01902580

  0.68000     0.00           0.68000    3.61297321

  0.68200     0.00           0.68200    0.39261794

  0.68400     0.00           0.68400    0.52523547

  0.68600     0.00           0.68600    6.47881126

  0.68800     0.00           0.68800   31.39921761

  0.69000   114.73           0.69000   63.56669998

  0.69200    64.12           0.69200   64.81978607

  0.69400    39.47           0.69400   47.11734009

  0.69600    33.45           0.69600   34.71538544

  0.69800    27.17           0.69800   27.63981056

  0.70000    22.35           0.70000   21.96255684

  0.70200    15.21           0.70200   17.21514130

  0.70400    13.97           0.70400   14.36745262

  0.70600    12.83           0.70600   12.89971256

  0.70800    11.79           0.70800   11.83105659

  0.71000    10.84           0.71000   10.87332916

 

Can you tell me why?

 Thank you a lot!

 

 

Kongshi

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20060926/a3f0c8aa/attachment.html