SCF convergence failure using aug-cc-pvdz for pyrene molecule

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Just Got Here

4:42:03 AM PST - Mon, Dec 24th 2012

Hi,

I am facing a problem when I am doing a simple HF calculation for Pyrene molecule using aug-cc-pvdz, similar calculation with cc-pvdz does not give any such error. Similar error is observed for extended systems like coronene. Please give me some suggestion to overcome this problem.

This is the input file

echo
START GREEN_FPC_CCPVTZ
MEMORY STACK 11000 mb HEAP 500 mb GLOBAL 11000 mb noverify
geometry autosym units angstrom noautoz

C     0.000000     0.000000     0.000000

C     0.000000     0.000000     1.390659

C     1.203587     0.000000     2.105694

C     2.433783     0.000000     1.388552

C     2.425110     0.000000    -0.035386

C     1.197102     0.000000    -0.707617

C     3.671316     0.000000    -0.729642

C     4.856057     0.000000    -0.053741

C     4.892603     0.000000     1.372332

C     3.662418     0.000000     2.089496

C     1.240108     0.000000     3.531769

C     2.424837     0.000000     4.207691

C     3.671055     0.000000     3.513456

C     4.899045     0.000000     4.185719

C     6.096198     0.000000     3.478077

C     6.096186     0.000000     2.087418

H     7.035820     0.000000     4.014169

H    -0.939627     0.000000    -0.536084

H     4.906180     0.000000     5.268688

H     7.032112     0.000000     1.542518

H    -0.935908     0.000000     1.935589

H     1.189939     0.000000    -1.790586

H     5.793642     0.000000    -0.596192

H     2.434989     0.000000     5.290841

H     3.661145     0.000000    -1.812793

H     0.302513     0.000000     4.074203

end
BASIS "ao basis" PRINT

library aug-cc-pvdz

end
scf

  thresh 1.e-8

  iterations 100

end
task scf energy

The error is as follows

File balance: exchanges=   814  moved= 13683  time=   0.7

!!      18 symmetry forbidden rotations with max =  3.43D-05

             iter       energy          gnorm     gmax       time

            ----- ------------------- --------- --------- --------

                1    -2725.1762526569  2.04D+04  1.37D+04     21.5

!!     145 symmetry forbidden rotations with max =  8.32D-06

 Setting level-shift to ****** to force positive preconditioner

!!      88 symmetry forbidden rotations with max =  2.68D-05

!!      77 symmetry forbidden rotations with max =  2.40D-05

!!      63 symmetry forbidden rotations with max =  2.05D-05

!!      76 symmetry forbidden rotations with max =  2.24D-05

     Calculation failed to converge

     ------------------------------

------------------------------------------------------------------------

This type of error is most commonly

associatated with calculations not reaching convergence criteria

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