Hi,
I have been having some troubles trying to run some calculations. Most of them die with the following message
------
auto-z
------
!! There are insufficient internal variables: expected 124 got 126
!! Either AUTOZ failed or your geometry has changed so much that the
!! coordinates should be regenerated.
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geom_binvr: #indep variables incorrect 12400126
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
52: end
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
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it doesn't matter if I use cartesians or z-matrix (I have built several z-matrices for the same molecules), they always die in the same way. My molecules are slightly linear (if you could say so). Please find below an input file for a similar
molecule (it is not exactly the same I am interested in) which also crashes with the same error. Could anyone please shed some light on what is the problem or what I am doing wrong?
Of course I want to optimize the geometries in internal coordinates for obvious reasons.
Thanks a lot!!!
Cheers
start TEST
title "TEST"
memory total 400 mw
geometry units angstroms
C -8.38039 -1.34197 -0.07227
C -6.98548 -1.34307 -0.06413
C -6.26690 -0.12573 -0.06674
C -6.99151 1.08746 -0.07813
C -8.38665 1.07946 -0.08614
C -9.08696 -0.13298 -0.08335
H -8.92264 -2.29323 -0.06970
H -6.43106 -2.28559 -0.05541
H -6.44439 2.03445 -0.08045
H -8.93360 2.02796 -0.09433
H -10.18162 -0.13576 -0.09004
C -4.83982 -0.12908 -0.05719
C -3.61950 -0.15553 -0.04725
C -2.19739 -0.16932 -0.03376
C -1.46971 1.04023 -0.03500
C -1.48786 -1.40039 -0.01682
C -0.07376 1.05458 -0.01879
H -2.03685 1.97082 -0.04838
C -0.09192 -1.38602 -0.00054
C 0.63577 -0.17642 -0.00087
H 0.47526 -2.31659 0.01339
O -2.24104 -2.52743 -0.01725
C -1.60694 -3.78482 0.00064
H -0.96821 -3.93596 -0.89213
H -0.99014 -3.92131 0.91102
H -2.41196 -4.53665 -0.00306
O 0.67946 2.18160 -0.01781
C 0.04543 3.43902 -0.03588
H 0.85049 4.19081 -0.03211
H -0.57123 3.57548 -0.94636
H -0.59342 3.59026 0.85679
C 2.05785 -0.19076 0.01738
C 3.27804 -0.21961 0.03421
C 4.70498 -0.22706 0.05370
C 5.42552 -1.44253 0.07588
C 5.42754 0.98790 0.05106
C 6.82056 -1.43902 0.09476
H 4.87532 -2.38773 0.07796
C 6.82235 0.98232 0.07009
H 4.87635 1.93218 0.03361
C 7.52486 -0.22888 0.09187
H 7.36432 -2.38925 0.11193
H 8.61945 -0.22966 0.10653
H 7.36769 1.93180 0.06800
symmetry c1
end
basis spherical
* library Def2-SV(P)
end
basis "cd basis" spherical
* library "Ahlrichs Coulomb Fitting"
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
iterations 100
end
driver
tight
maxiter 200
end
task dft optimize
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