Problem in running CS2 molecule.

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Hi all,

 I am trying to calculate the total energy of G2 test set of molecules. I take the geometry from this website http://www.cse.anl.gov/OldCHMwebsiteContent/compmat/g2geoma.htm. All molecules are running well except CS2 and COS. I attach the input file of CS2 molecule -
start CS2
charge 0
geometry units angstroms
S 0.000000 0.000000 1.561117
C 0.000000 0.000000 0.000000
S 0.000000 0.000000 -1.561117
end
basis spherical
* library aug-cc-pvdz
end
dft
xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
cam 0.33 cam_alpha 0.19 cam_beta 0.46
direct
decomp
maxiter 10000
mult 1
end
task dft energy

But the output says, there is an error related to the specified geometry.
For COS also the same case happens.
Can anyone please help me why I got this error?

Thanking You,
Bikash Patra.

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The code is having issues generating the internal coordinates for the molecule. The easiest fix is to tell it not to generate the internal coordinates. Switch

geometry units angstroms

to

geometry units angstroms noautoz

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Thank you, sir. Now it's working


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