Hey All,

I'm new to computational chemistry in general, and NWChem in particular, so I would really appreciate any help/explanation with this error and how to proceed! I've posted the input and excerpts from the output file. I killed the job before it finished because I've been having this problem consistently.

Input:

echo

start molecule

title "imide"

charge 0

geometry units angstroms print xyz autosym noautoz

C 1.599748 -0.446301 -0.001404

C 0.720226 0.632008 -0.007068

C -0.720251 0.631984 -0.006908

C -1.599736 -0.446351 -0.000700

C 1.307492 -1.893255 0.005910

C -1.307434 -1.893291 0.007268

N 0.000037 -2.380608 0.009392

C 2.972337 -0.044555 -0.003498

C 3.137575 1.305552 -0.010945

S 1.616880 2.138796 -0.015252

C -2.972340 -0.044652 -0.002928

C -3.137623 1.305446 -0.010823

S -1.616957 2.138743 -0.014893

H 3.776811 -0.767511 0.000378

H 4.058488 1.871243 -0.014193

H -3.776789 -0.767634 0.001190

H -4.058556 1.871105 -0.014231

O 2.217089 -2.714440 0.010880

H 0.000055 -3.396828 0.014434

O -2.217004 -2.714512 0.011160

end

basis spherical

* library aug-cc-PVDZ

end

dft

xc xbnl07 0.90 lyp 1.00 hfexch 1.00

cam 0.250000 cam_alpha 0.0 cam_beta 1.0

direct

iterations 500

end

task dft energy

Excerpts from output:

"WARNING : Found 7 linear dependencies

S eigenvalue threshold: 1.00000E-05

Smallest S eigenvalue : 2.26478E-06

Largest S eigenvalue : 7.40825E-06

!! The overlap matrix has 7 vectors deemed linearly dependent with

eigenvalues:

2.26D-06 2.90D-06 4.85D-06 5.08D-06 6.87D-06 6.92D-06 7.41D-06"

"WARNING: error on integrated density = 0.24D-03

greater than required accuracy of 0.10D-05"

Thank you!