Minnesota density functionals crash w/NWXC and shielding properties


Click here for full thread
Gets Around
I'm trying to use the Minnesota density functionals to calculate shielding properties. They didn't work before because second derivatives were not available for these functionals. I thought that NWXC variants in NWChem 6.6 would permit these calculations to work.

echo
start molecule
title "methyl acetate new_m06"

charge 0
geometry units angstroms print xyz
 symmetry c1
 C                    -0.20303716     0.60776819     0.00000000
 C                     0.06218434    -1.81785023     0.00000000
 C                     1.30579009     0.72008810     0.00000000
 H                    -0.63926924    -2.65624398     0.00000000
 H                     0.69073821    -1.87801493     0.89782106
 H                     0.69073821    -1.87801493    -0.89782106
 H                     1.56762049     1.78053434     0.00000000
 H                     1.74327507     0.24209262    -0.88554774
 H                     1.74327507     0.24209262     0.88554774
 O                    -0.94067024     1.55858325     0.00000000
 O                    -0.74955206    -0.64124240     0.00000000
end

basis spherical
 * library cc-pvdz
end

dft
 xc new m06
end

property
 shielding 9 1 2 3 4 5 6 7 8 9
end

task dft property


I have tried "xc new...", "xc new autodiff...", and "xc new maxima..." variants. Each attempt terminates with an error like this:

...

          -----------------------------------------
          Chemical Shielding Tensors (GIAO, in ppm)
          -----------------------------------------

Last System Error Message from Task 0:: Numerical result out of range
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 4 DUP FROM 0 
with errorcode 11.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
MA_verify_allocator_stuff: starting scan ...
stack block 'Mmat', handle 79, address 0x103219c68:
	current right signature 0 != proper right signature 1431655765
0:Segmentation Violation error, status=: 11
(rank:0 hostname:mbe-laptop pid:32244):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/signaltrap.c:SigSegvHandler():315 cond:0


P.S. I thought I posted a question about this same issue a few months ago but I'm currently unable to find it.