Fortran Runtime Error: Very large Bad number

[ChrisG]

Hi Baders,

FIrst of all many thanks for allowing us use of this program, it is proving very useful!

My current problem concerns performing Bader analysis on very large dimension cube files (on windows, generated by Gaussian). I have successfully executed your program on cube files with dimensions 235 x 385 x 298, but the program fails with the following message when I attempt analysis on cubes of dimension 274 x 449 x 348 or greater.

Open ... Test.cub
GAUSSIAN -STYLE INPUT FILE
At line 98 or file cube_mod.f90 (unit = 100, file = 'Test.cub')
Fortran runtime error: Bad real number in item 40252249 of list input

The same error appears when I try to create similar dimension cube files on any of my models (only the item number varies slightly) and I am convinced the files themselves are not corrupt as Gaussview is able to read them without error. Is there a hard-wired limit on the maximum cube that is readable?

The reason I want to read larger files is because the total number of electrons in my system (of around 100 atoms including an actinide with an ECP) has not converged to my satisfaction at the specified grid dimensions and so the charge on the metal ion varies +/- 0.1 electrons even between the most dense grids I am able to test. What kind of convergence is it reasonable to expect in your opinion?

Thanks in advance for any advice you are able to provide on this,

Kind Regards,
Chris