If a .fchk file wont open in GaussView5.0

I’ve found the following error regarding the opening of .fchk files in GaussView5.0.

Missing or bad data: Alpha Orbital Energies
Line Number 1234

The error is prevented to a first approximation (i.e. it at least will allow GV to open and visualize the file but other issues may arise) by opening the file and modifying the number of basis functions to equal the number of independent functions (which is lower)

FOpt RM062X 6-311++G(d,p) 
Number of atoms I 75
Info1-9 I N= 9
 163 163 0 0 0 110
 2 18 -502
Charge I 0
Multiplicity I 1
Number of electrons I 314
Number of alpha electrons I 157
Number of beta electrons I 157
Number of basis functions I 1199
Number of independent functions I 1199
Number of point charges in /Mol/ I 0
Number of translation vectors I 0
Atomic numbers I N= 75
... ...
... ...

Once both numbers match you can open the file normally and work with it. My guess is this will continue to happen with highly polarized basis sets but I need to run some tests.


About joaquinbarroso

Computational and theoretical chemist in his early forties, in love with life, science, baseball, and literature. Science literacy makes us responsible citizens, it is therefore a scientific duty to talk, write, and engage with the general public; as Feynman said, if you find science boring, your learning from the wrong teacher. "Make like a molecule and react!"

Posted on May 7, 2014, in Computational Chemistry, Gaussian, Tricks, Visualization, White papers and tagged , , , , , , , , , , , , . Bookmark the permalink. 25 Comments.

  1. CConnectionGFCHK::Parse_GFCHK()
    Missing or bad data: Rbond
    Line Number 1234

    error is coming some times . so any way to get out of it ? please help.

    • There is a recent post in this blog about how to fix a fchk file that won’t open in GaussView. You have to edit it and change ‘independent’ for ‘independant’. Something like that. Look out for the post within this same blog.

      I hope this helps!

    • I was having this error with “Missing or bad data: Rbond”, too, on some optimization runs. Here, the independent/indepedant change to the .fchk file (or the use of GV 5.0.9) had *no impact whatsoever*. In some cases, I could copy the Rbond information from one fchk file (for a .chk that opened normally) to another (that didn’t) and it would fix the problem – but that was of no help on the molecules whose optimizations always generated this error!

      In the end, I solved this problem by editing the .com file. Specifically, GaussView was generating a zero-bond order for a bond that didn’t actually exist (the atoms were close in space, which I guess was the source of the problem, though the atoms being close-in-space is specifically why the system was interesting to me!). Removing that false-bond information fixed the problem.

      For example, in the .com file, I changed the line

      2 9 0.0

      (indicating a bond order of 0 on the bond between atoms 2 and 9)



      (indicating no bond between 2 and 9)

      Voila! The resultant .chk files now open normally!

  2. how i can open chk file to make the change ,it wasn’t open

    • You cannot open a chk file. You first need to format it into an fchk file, then you can edit that one with any text editor of your choice.
      Use the formchk utility from Gaussian to do so.
      I hope this helps!

  3. Ahmed Ibrahim

    Missing or bad data: Rbond
    Line Number 1234

    error is coming some times . so any way to get out of it ?

    Any recommendation is highly appreciated

  4. CConnectionGFCHK::ReadFile()
    Cannot Find file

    error occurs when opening spin broken symmetry .chk file in gauss view5.
    please suggest the solution.

  5. Can you help me ? I will be a grateful to you.My question is
    Missing or bad data:Dipole Moment
    Line Number 11934

  6. Dear sir:
    the problem:
    Missing or bad data:Dipole Moment
    Line Number 11934
    cannot be solved by using the instructions in the very same post. Changing ‘independent’ for ‘independant’ can be useless for this error.

  7. I am a beginner in DFT calculations, I need to perform DFT calculations for organic compounds (C,H,N,O,S,Cl,F,Br) no more then 50 atoms. But I don`t know what basis set to put, and more important what it should be considered in selecting of basis set.
    Also I need to know for procedure of DFT calculation, what to use for drawing molecule, how to optimize (with what forcefield) and how many optimization to perfrom.

  8. Dear sir,
    I am facing the problem while opening .chk or .fchk file in GaussView 6.0.16.

    Missing or bad data: MM charges
    Line Number: 96

    Please suggest the solution.

  1. Pingback: Some .fchk files wont open in GaussView5.0 (Update) | Dr. Joaquin Barroso's Blog

  2. Pingback: fchk file errors (Gaussian) Missing or bad Data: RBond | Dr. Joaquin Barroso's Blog

Leave a Reply

Fill in your details below or click an icon to log in:

WordPress.com Logo

You are commenting using your WordPress.com account. Log Out /  Change )

Twitter picture

You are commenting using your Twitter account. Log Out /  Change )

Facebook photo

You are commenting using your Facebook account. Log Out /  Change )

Connecting to %s

%d bloggers like this: