Fit to Wilhoit for H2 atom does not converge

[shamelmerchant]

I get this error when I try to compute the thermo for H2 atom in cantherm ....

Generating Wilhoit thermo model for H2...
c:\Python27\lib\site-packages\scipy\optimize\optimize.py:988: RuntimeWarning: in
valid value encountered in absolute
q = abs(q)
c:\Python27\lib\site-packages\scipy\optimize\optimize.py:993: RuntimeWarning: in
valid value encountered in absolute
if ( (abs(p) < abs(0.5_q_r)) and (p > q*(a-xf)) and \

The line where it is failing is
scipy.optimize.fminbound(self.__residual, 300.0, 3000.0, args=(Tdata, Cpdata, Cp0, CpInf, H298, S298))

Currently I dont know what is the best way to fix this.

[rwest]

Are p q and r moments of inertia by any chance? H2 is linear, and I guess that abs(0) is invalid.
My two cents, without looking at any code.

[rwest]

Closed by 2230912, I think.
(@shamelmercant, please reopen if I'm wrong)