CCL:G: Why "Eigenvalues" in the Gaussian output file are so large?



 Sent to CCL by: Gustavo Seabra [gustavo.seabra~!~gmail.com]
 On Thu, Apr 2, 2009 at 6:26 PM, Roman D Gorbunov
 rgorbuno(-)aecom.yu.edu <owner-chemistry]-[ccl.net> wrote:
 >
 > Sent to CCL by: "Roman D Gorbunov" [rgorbuno ~~ aecom.yu.edu]
 > Dear CCL Subscribers,
 >
 > In my Gaussian output file I found the following lines:
 >
 > Eigenvalues ---    0.61543   0.75911  
 0.790561000.000001000.00000
 > Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 > Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 >
 > It looks suspicious. However I still have the "Normal
 termination".
 >
 > Does anybody know what these "Eigenvalues" means and why they are
 equal to "1000.00000"?
 >
 > Could these lines be an indication that something wrong with my
 calculations or I should not wary about that?
 >
 > Thank you in advance,
 > Roman
 Those values do look *very* suspicious. Not only because of the
 magnitude (which is suspicious by itself), but the printing format
 itself seems different from the standard format in Gaussian. Did you
 change anything in your Gaussian installation? Maybe someone touched
 the code and recompiled it? I seem to recall  (it's been a long time)
 that Gaussian used to have a test set to test the installation. Do all
 the test pass?
 As far as your calculation goes, those seem to be virtual orbitals and
 to be lying very far above the system energies. But if this is messed
 up, everything else may be as well... What kind of calculations are
 you trying? Also, what version of Gaussian are you using? would you be
 comfortable posting the input file you used so others can try to
 reproduce what you are seeing?
 Gustavo.