Subject: Mopac93 and ground state with neg. frequency?

From: [email-masked] (Nancy Teich)
Date: Wed, 3 Jul 1996 14:34:39 -0400

We recently ran Mopac93 using the following keywords:  PM3 NODIIS GEO-OK
GNORM=0.01 PRECISE LET DDMIN=0.0 FORCE THERMO(273,1273).  The output tells
me that the system is at ground state and yet the first root is negative.
Can anyone elighten me...   Also, is there an arbitrary cut-off such that
vibrations with frequencies below a specific value are not printed out?
Thanks in advance.
                                 [email-masked] 

           NORMAL COORDINATE ANALYSIS
   Root No.    1       2       3       4       5       6       7       8
              1 A"    2 A"    3 A"    1 A'    2 A'    4 A"    5 A"    3 A'  
             -19.3    22.3    46.6    47.0    84.2    85.4    90.7   102.6
  
          DESCRIPTION OF VIBRATIONS  (this was the first vibration printed)
 VIBRATION   5  2A'       ATOM PAIR      ENERGY CONTRIBUTION     RADIAL
 FREQ.       84.25       O13 --  O14           11.7% (305.6%)      .0%
 T-DIPOLE    .1555       C 7 --  N12           11.5%               .0%
 TRAVEL      .2133       N12 --  O13            8.9%               .6%
 RED. MASS  1.4084       N12 --  O14            8.0%               .7%

          SYSTEM IS A GROUND STATE

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Nancy Teich                                 |  voice: (814) 262-9091
The DASGroup, Inc.                          |    fax: (814) 262-9337
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