strange dipole derivatives


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8:41:01 AM PST - Tue, Jan 7th 2014
Hello,

I calculated the dipole derivative matrix of HF molecule at the HF/3-21G level. The matrix in *.fd_ddipole after edits is

         X          Y          Z

   -0.4827     0.0000     0.0000

    0.0000    -0.4827     0.0000

    0.0000     0.0000    -0.1798

    0.4827     0.0000     0.0000

    0.0000     0.4827     0.0000

    0.0000     0.0000     0.1798

which agrees with the result of other programs. However in the output file, the matrix (in a.u.) is

         X          Y          Z

   -0.4445     0.0000     0.0000

    0.0000    -0.4445     0.0000

    0.0000     0.0000    -0.9156

    0.4445     0.0000     0.0000

    0.0000     0.4445     0.0000

    0.0000     0.0000     0.9156

Is this a bug?

Input:

start test



geometry

 zmatrix

 F

 H  1 FH

 variables

  FH    0.93745291

 end

end



basis spherical

 H library 3-21g

 F library 3-21g

end



hessian

   print hess_follow

end



task scf frequencies