Dear NBO team,

I have been struggling for some time now with the following problem. I admit that I am not completely sure that this is a problem of NBO or of the program I used to create the input. But I hope to get some hint in this forum.

I want to do an NBO analysis on the phenalenone molecule. (See attachment. Because the input file is too big to upload it completely, I had to shorten it.). This input file was created from a molden file (obtained from a turbomole calculation) using molden2aim (so the problem might as well be related to molden2aim).

The NBO calculation runs (partially), but in the output appears the message

"Basis functions are not specified in the expected form; all NBO options that require the coefficients and exponents of these functions (including NJC, NBCP, and PLOT/AOINFO) are disabled."

and no file .31 is created.

In order to further investigate the problem I have created an input for the water molecule (same basis set, also with molden2aim from a turbomole calculation). This calculation runs without any problems (and gives a hint that the problem might be related to NBO, not to molden2aim). Apart from the file size I do not see any obvious difference between the two files, so I really have no idea what could be the problem.

Any help would be appreciated.

Best regards,

Markus