biphenylacetylene failed to create z-matrix (auto-z)

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Hi, all.

Biphenylacetylene is a fragment of molecules which I have been studying, and I happen to find that for such molecules NWCHEM failed to create z-matrix (auto-z).
error text is:
          ------
          auto-z
          ------
 !! There are insufficient internal variables: expected   100 got   102
 !! Either AUTOZ failed or your geometry has changed so much that the
 !! coordinates should be regenerated.
 ------------------------------------------------------------------------
 geom_binvr: #indep variables incorrect            10000102



minimal example illustrating this:
title "biphenylacetylene def2-SVP DFT geometry optimization"

geometry
 symmetry D2h
H     -9.300      0.000      0.000
C     -8.200      0.000      0.000
H     -8.050     -2.165      0.000
C     -7.500     -1.212      0.000
H     -8.050      2.165      0.000
C     -7.500      1.212      0.000
C     -5.400      0.000      0.000
H     -5.550     -2.165      0.000
C     -6.100     -1.212      0.000
H     -5.550      2.165      0.000
C     -6.100      1.212      0.000
C     -4.000      0.000      0.000
C     -2.800      0.000      0.000
C     -1.400      0.000      0.000
H     -1.250     -2.165      0.000
C     -0.700     -1.212      0.000
H     -1.250      2.165      0.000
C     -0.700      1.212      0.000
C      1.400      0.000      0.000
H      1.250     -2.165      0.000
C      0.700     -1.212      0.000
H      1.250      2.165      0.000
C      0.700      1.212      0.000
C      2.800      0.000      0.000
C      4.000      0.000      0.000
C      5.400      0.000      0.000
H      5.550     -2.165      0.000
C      6.100     -1.212      0.000
H      5.550      2.165      0.000
C      6.100      1.212      0.000
C      8.200      0.000      0.000
H      8.050     -2.165      0.000
C      7.500     -1.212      0.000
H      8.050      2.165      0.000
C      7.500      1.212      0.000
H      9.300      0.000      0.000
end

basis spherical
 H library def2-SVP
 C library def2-SVP
end

dft
 xc b3lyp
end

driver
 xyz
end

task dft optimize


bug fix is to set noautoz

I hope that this information will help improve nwchem.
With respect, Vladimir.
Edited On 6:55:21 AM PDT - Sun, Apr 5th 2015 by Vladimir


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