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 *******************************************************************************
 ** FRANK J. SEILER RES. LAB., U.S. AIR FORCE ACADEMY, COLO. SPGS., CO. 80840 **
 *******************************************************************************

                                MNDO CALCULATION RESULTS


 *******************************************************************************
 *          MOPAC:  VERSION  6.01               CALC'D. 28-Jul-93               
 *  SYMMETRY - SYMMETRY CONDITIONS TO BE IMPOSED
 *   T=      - A TIME OF  3600.0 SECONDS REQUESTED
 *  DUMP=N   - RESTART FILE WRITTEN EVERY  3600.0 SECONDS
 *  PRECISE  - CRITERIA TO BE INCREASED BY 100 TIMES
 ***********************************************************************050BY050



     PARAMETER DEPENDENCE DATA

        REFERENCE ATOM      FUNCTION NO.    DEPENDENT ATOM(S)

             DESCRIPTIONS OF THE FUNCTIONS USED

 SYMMETRY PRECISE
 singlet formaldehyde c2v
 EXAMPLE

    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         1.00000  *                                  1
      3      H         1.10000  *     122.10000  *                 2    1
      4     Br         1.10000  *     122.10000  *  180.00000  *   2    1    3


          CARTESIAN COORDINATES 

    NO.       ATOM         X         Y         Z

     1         O        0.0000    0.0000    0.0000
     2         C        1.0000    0.0000    0.0000
     3         H        1.5845    0.9318    0.0000
     4        Br        1.5845   -0.9318    0.0000
  H: (MNDO):  M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)       
  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)       
 Br: (MNDO): M.J.S.DEWAR, E.F. HEALY, J. COMP. CHEM., 4, 542, (1983)            


          RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =  9


            INTERATOMIC DISTANCES
0
                  O  1       C  2       H  3      Br  4
 ------------------------------------------------------
     O    1   0.000000
     C    2   1.000000   0.000000
     H    3   1.838227   1.100000   0.000000
    Br    4   1.838227   1.100000   1.863668   0.000000
 CYCLE:   1 TIME:   1.24 TIME LEFT:   3597.6 GRAD.:  1086.584 HEAT: 178.8685    
 CYCLE:   2 TIME:   1.22 TIME LEFT:   3596.4 GRAD.:   430.469 HEAT: 30.70598    
 CYCLE:   3 TIME:   1.07 TIME LEFT:   3595.3 GRAD.:   198.049 HEAT:-10.94249    
 CYCLE:   4 TIME:   1.06 TIME LEFT:   3594.3 GRAD.:    54.130 HEAT:-30.23363    
 CYCLE:   5 TIME:   1.06 TIME LEFT:   3593.2 GRAD.:    14.745 HEAT:-35.16431    
 CYCLE:   6 TIME:   0.53 TIME LEFT:   3592.7 GRAD.:     6.577 HEAT:-35.11427    
 CYCLE:   7 TIME:   0.53 TIME LEFT:   3592.1 GRAD.:     1.702 HEAT:-35.34426    
 CYCLE:   8 TIME:   0.53 TIME LEFT:   3591.6 GRAD.:     3.117 HEAT:-35.35536    
 TEST ON GRADIENT SATISFIED
                    HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN  0.20

 CYCLE:   9 TIME:   0.53 TIME LEFT:   3591.1 GRAD.:     0.399 HEAT:-35.35901    
 HEAT OF FORMATION TEST SATISFIED
 PETERS TEST SATISFIED 

 -------------------------------------------------------------------------------
 SYMMETRY PRECISE
 singlet formaldehyde c2v
 EXAMPLE


     PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION           
     SCF FIELD WAS ACHIEVED                                   


                               MNDO    CALCULATION
                                                       VERSION  6.01
                                                       28-Jul-93               




          FINAL HEAT OF FORMATION =        -35.35914 KCAL


          TOTAL ENERGY            =       -811.90179 EV
          ELECTRONIC ENERGY       =      -1559.29776 EV
          CORE-CORE REPULSION     =        747.39597 EV

          IONIZATION POTENTIAL    =         11.62855
          NO. OF FILLED LEVELS    =          9
          MOLECULAR WEIGHT        =    108.922


          SCF CALCULATIONS  =               19
          COMPUTATION TIME =   9.626 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         1.20409  *                                  1
      3      H         1.10020  *     127.05496  *                 2    1
      4     Br         1.87144  *     123.38527  *  179.99500  *   2    1    3


            INTERATOMIC DISTANCES
0
                  O  1       C  2       H  3      Br  4
 ------------------------------------------------------
     O    1   0.000000
     C    2   1.204094   0.000000
     H    3   2.063205   1.100200   0.000000
    Br    4   2.726182   1.871442   2.468071   0.000000


                  EIGENVALUES

 -44.19678 -27.13417 -24.28951 -17.81770 -17.15819 -15.58847 -12.14884 -12.14788
 -11.62855  -0.04426   0.06130   2.91008   6.17528


              NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS

         ATOM NO.   TYPE          CHARGE        ATOM  ELECTRON DENSITY
           1          O          -0.2146          6.2146
           2          C           0.2920          3.7080
           3          H           0.0742          0.9258
           4         Br          -0.1516          7.1516
 DIPOLE           X         Y         Z       TOTAL
 POINT-CHG.     0.727     1.450     0.000     1.623
 HYBRID         0.305     0.123     0.000     0.328
 SUM            1.032     1.573    -0.000     1.881


          CARTESIAN COORDINATES 

    NO.       ATOM               X         Y         Z

     1         O                  0.0000    0.0000    0.0000
     2         C                  1.2041    0.0000    0.0000
     3         H                  1.8671    0.8780    0.0000
     4        Br                  2.2339   -1.5626    0.0001


          ATOMIC ORBITAL ELECTRON POPULATIONS

   1.87970   1.20748   1.80731   1.32011   1.27332   0.87003   0.84710   0.71752
   0.92584   1.98921   1.73384   1.46617   1.96236



 TOTAL CPU TIME:             9.81 SECONDS

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Modified: Wed Feb 7 17:00:00 1996 GMT
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