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APPROXIMATE HESSIAN

Dmitry Ryndyk
dmitry.ryndyk@mail.ru

I found the following problem. The Hessian, saved in the PUNCH file is corrupted
and can not be used to repeat vibrational calculation with  
runtyp=hessian
$force rdhess=.t. $end

In the PUNCH file it is written
--------------------------------------------------------------------------------
CAUTION, APPROXIMATE HESSIAN!
$HESS
ENERGY IS  -172943.5838894499 E(NUC) IS    32570.1759951568
1  1 3.34113333E-01-2.03291584E-23 0.00000000E+00-2.03291584E-23-4.06583168E-23
1  2 0.00000000E+00-4.06583168E-23-2.03291584E-23 0.00000000E+00-4.06583168E-23
1  3-4.06583168E-23 0.00000000E+00-4.07263936E-23-4.07263936E-23-3.08841525E-23
1  4-4.07263936E-23-9.76432209E-24-3.08841525E-23-9.76432209E-24-4.07263936E-23
1  5-3.08841525E-23-9.76432209E-24-9.76432209E-24-3.08841525E-23 2.24668352E-13
1  6 3.75988351E-13-4.85090681E-13 2.77245702E-14 1.81621102E-14-9.84170493E-14
1  7 1.00251684E-13-6.28808439E-13-4.98604571E-13-1.63806835E-13 3.90950886E-13
1  8 2.30416564E-13-1.48109642E-13 6.87775097E-14 6.03320127E-13
2  1-2.03291584E-23 3.34113333E-01 0.00000000E+00-2.03291584E-23-4.06583168E-23
2  2 0.00000000E+00-4.06583168E-23-2.03291584E-23 0.00000000E+00-4.06583168E-23
2  3-4.06583168E-23 0.00000000E+00-4.07263936E-23-4.07263936E-23-3.08841525E-23
2  4-4.07263936E-23-9.76432209E-24-3.08841525E-23-9.76432209E-24-4.07263936E-23
2  5-3.08841525E-23-9.76432209E-24-9.76432209E-24-3.08841525E-23 2.24668352E-13
2  6 3.75988351E-13-4.85090681E-13 2.77245702E-14 1.81621102E-14-9.84170493E-14
2  7 1.00251684E-13-6.28808439E-13-4.98604571E-13-1.63806835E-13 3.90950886E-13
2  8 2.30416564E-13-1.48109642E-13 6.87775097E-14 6.03320127E-13
3  1 0.00000000E+00 0.00000000E+00 3.34113333E-01 0.00000000E+00 0.00000000E+00
3  2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3  3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3  4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3  5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3  6 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3  7 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3  8 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
...............................................................................
--------------------------------------------------------------------------------

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