Subject: Question on enforcing symmetry in MOPAC93

From: "DAVID W. EWING (216) 397-4742" <[email-masked]>
Date: Fri, 08 Jul 1994 13:39:58 -0500 (EST)

MOPAC93 Users:

We cannot seem to enforce symmetry in some of our optimizations.  Sample 
input and output are given below.  Any suggestions?  Thank you in advance 
for any thoughts anyone may have on this!

Dave Ewing
John Carroll University
[email-masked]

--------------------------------------------------------------
MNDO SYMMETRY EF
DI PERFLUORO METHYL ETHER

O
C  1.4  1
C  1.4  0  130  1            1 2
F  1.3  1  110  1   60  0  2 1 3
F  1.3  0  110  0  180  0  2 1 3
F  1.3  0  110  0  300  0  2 1 3
F  1.3  0  110  0   60  0  3 1 2
F  1.3  0  110  0  180  0  3 1 2 
F  1.3  0  110  0  300  0  3 1 2
0  0.0  0    0  0    0  0  0 0 0

2, 1, 3
4, 1, 5, 6, 7, 8, 9
4, 2, 5, 6, 7, 8, 9

 *******************************************************************************
 **                            MOPAC 93 (c) Fujitsu                           **
 *******************************************************************************

                                MNDO CALCULATION RESULTS

 *******************************************************************************
 *                   MOPAC  93.00               CALC'D. Thu Jul  7 09:22:50 1994
 *  SYMMETRY - SYMMETRY CONDITIONS TO BE IMPOSED
 *   T=      - A TIME OF  3600.0 SECONDS REQUESTED
 *  DUMP=N   - RESTART FILE WRITTEN EVERY  3600.0 SECONDS
 *  EF       - USE EF ROUTINE FOR MINIMUM SEARCH
 ***********************************************************************030BY030

     PARAMETER DEPENDENCE DATA

        REFERENCE ATOM      FUNCTION NO.    DEPENDENT ATOM(S)

             DESCRIPTIONS OF THE FUNCTIONS USED

 MNDO EF SYMMETRY
 DI PERFLUORO METHYL ETHER

    ATOM   CHEMICAL  BOND LENGTH    BOND ANGLE     TWIST ANGLE
   NUMBER  SYMBOL    (ANGSTROMS)     (DEGREES)      (DEGREES)
    (I)                  NA:I          NB:NA:I      NC:NB:NA:I     NA   NB   NC

      1      O       
      2      C         1.40000  *                                  1
      3      C         1.40000        130.00000  *                 1    2
      4      F         1.30000  *     109.00000  *   60.00000      2    1    3
      5      F         1.30000        110.00000     180.00000      2    1    3
      6      F         1.30000        110.00000     -60.00000      2    1    3
      7      F         1.30000        110.00000      60.00000      3    1    2
      8      F         1.30000        110.00000     180.00000      3    1    2
      9      F         1.30000        110.00000     -60.00000      3    1    2

          CARTESIAN COORDINATES 

    NO.       ATOM         X         Y         Z

     1         O        0.0000    0.0000    0.0000
     2         C        1.4000    0.0000    0.0000
     3         C       -0.8999    1.0725    0.0000
     4         F        1.8232    0.6146    1.0645
     5         F        1.8446   -1.2216    0.0000
     6         F        1.8446    0.6108   -1.0579
     7         F       -0.7178    1.8057   -1.0579
     8         F       -2.1215    0.6278    0.0000
     9         F       -0.7178    1.8057    1.0579
  C: (MNDO):  M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)       
  O: (MNDO):  M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)       
  F: (MNDO):  M.J.S. DEWAR, H.S. RZEPA, J. AM. CHEM. SOC., 100, 777, (1978)     

      MOLECULAR POINT GROUP   :   C2v 

      RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 28

            INTERATOMIC DISTANCES
0
                  O  1       C  2       C  3       F  4       F  5       F  6
 ------------------------------------------------------------------------------
     O    1   0.000000
     C    2   1.400000   0.000000
     C    3   1.400000   2.537662   0.000000
     F    4   2.198879   1.300000   2.959442   0.000000
     F    5   2.212454   1.300000   3.577033   2.122544   0.000000
     F    6   2.212454   1.300000   2.977382   2.122544   2.115874   0.000000
     F    7   2.212454   2.977382   1.300000   3.518567   4.104839   2.827328
     F    8   2.212454   3.577033   1.300000   4.085868   4.376139   4.104839
     F    9   2.212454   2.977382   1.300000   2.806357   4.104839   3.531388
0
                  F  7       F  8       F  9
 ------------------------------------------
     F    7   0.000000
     F    8   2.115874   0.000000
     F    9   2.115874   2.115874   0.000000

          DIAGONAL MATRIX USED AS START HESSIAN

 CYCLE:   1 TIME:   1.98 TIME LEFT:   3598.0 GRAD.:   113.872 HEAT:-342.7629    
 CYCLE:   2 TIME:   1.22 TIME LEFT:   3596.8 GRAD.:    15.769 HEAT:-345.8834    
 CYCLE:   3 TIME:   1.22 TIME LEFT:   3595.6 GRAD.:     3.922 HEAT:-345.9849    
 CYCLE:   4 TIME:   1.32 TIME LEFT:   3594.3 GRAD.:     2.659 HEAT:-346.0091    
 CYCLE:   5 TIME:   1.33 TIME LEFT:   3592.9 GRAD.:     1.976 HEAT:-346.0177    
 CYCLE:   6 TIME:   1.33 TIME LEFT:   3591.6 GRAD.:     0.485 HEAT:-346.0199    

     RMS GRADIENT =  0.48517  IS LESS THAN CUTOFF =  1.00000

 -------------------------------------------------------------------------------
 MNDO EF SYMMETRY
 DI PERFLUORO METHYL ETHER

     GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).     
     SCF FIELD WAS ACHIEVED                                   

                               MNDO    CALCULATION
                                                       MOPAC 93.00
                                                       Thu Jul  7 09:23:00 1994

          FINAL HEAT OF FORMATION =       -346.01988 KCAL =  -1447.74720 KJ

          TOTAL ENERGY            =      -3456.29585 EV
          ELECTRONIC ENERGY       =     -11240.10933 EV  POINT GROUP:     Cs  
          CORE-CORE REPULSION     =       7783.81348 EV

 WARNING -- GEOMETRY IS NOT AT A STATIONARY POINT
          IONIZATION POTENTIAL    =         15.29658
          NO. OF FILLED LEVELS    =         28
          MOLECULAR WEIGHT        =    154.012

          SCF CALCULATIONS  =                7
          COMPUTATION TIME =   9.152 SECONDS

    ATOM   CHEMICAL  BOND LENGTH    BOND ANGLE     TWIST ANGLE
   NUMBER  SYMBOL    (ANGSTROMS)     (DEGREES)      (DEGREES)
    (I)                  NA:I          NB:NA:I      NC:NB:NA:I     NA   NB   NC

      1      O       
      2      C         1.41239  *                                  1
      3      C         1.40000        132.06566  *                 1    2
      4      F         1.35705  *     108.94444  *   60.00000      2    1    3
      5      F         1.30000        110.00000     180.00000      2    1    3
      6      F         1.30000        110.00000     -60.00000      2    1    3
      7      F         1.30000        110.00000      60.00000      3    1    2
      8      F         1.30000        110.00000     180.00000      3    1    2
      9      F         1.30000        110.00000     -60.00000      3    1    2