                   ============
                      SYMMOL
  A PROGRAM FOR THE SYMMETRIZATION OF GROUPS OF ATOMS
        By Tullio Pilati and Alessandra Forni
                Version November 4th 2002
  ===================================================
 
 
  INDWGH=1 ===> WEIGHTS AS ATOMIC MASS
  INDTOL=1 ===> TOLERANCE=CONSTANT
  CONSTANTS OF TOLERANCE=  0.150  0.150
 
 
  CELL
  16.00000  16.00000  16.00000    90.000    90.000    90.000 4096.00000

 
  ATOM GROUP  INPUT COORDINATES AND THEIR S.U.
 
 O      1   0.47824  0.47188  0.50000  0.00000  0.00000  0.00000
 H      1   0.53817  0.47046  0.50000  0.00000  0.00000  0.00000
 H      1   0.46183  0.52954  0.50000  0.00000  0.00000  0.00000


           SYMMETRIZATION OF GROUP NR. 1


 PRINCIPAL INERTIA MOMENTS and DEGENERATION DEGREE
      1.78      1.20      0.58         1

 
    ORTHOGONALIZATION MATRIX
    0.000000    0.000000   16.000000
  -12.651979    9.794254    0.000000
   -9.794254  -12.651979    0.000000
 
 ATOM      ORTHOGONAL COORDINATES      VECTORS TO MAKESYMMETRICAL THE GROUP
 
O          0.00000  -0.00001   0.06366       -0.00000   0.00001  -0.04745
H          0.00000  -0.77219  -0.50527       -0.00000  -0.00007   0.00005
H          0.00000   0.77233  -0.50517        0.00000  -0.00007  -0.00005
 
     SYMMETRIZED ORTHOGONAL COORDINATES            ATOMIC R.M.S.
O      1 -0.00000  0.00000  0.01621    0.00000  0.00001  0.04745  *
H      1 -0.00000 -0.77226 -0.50522    0.00000  0.00007  0.00005  *
H      1  0.00000  0.77226 -0.50522    0.00000  0.00007  0.00005   
 
 * Atom defining the asymmetric unit for the found symmetry group.
 
 
 AVERAGE DIFFERENCE ON X,Y,Z,D   0.00000   0.00005   0.01585   0.01587

 MAXIMUM DIFFERENCE ON X,Y,Z,D   0.00000   0.00007   0.04745   0.04745
              DUE TO THE ATOMS    H         H         O         O     

 Bond lengths and bond angles after symmetrization
 
O     -H      0.9318      O     -H      0.9318      H     -O      0.9318        
 
H     -O     -H      111.946                                                    
 
        SYMMETRIZED FRACTIONAL COORDINATES
 O      1  0.48005  0.47423  0.50000  0.00000  0.00000  0.00000
 H      1  0.53817  0.47045  0.50000  0.00000  0.00000  0.00000
 H      1  0.46184  0.52954  0.50000  0.00000  0.00000  0.00000

 Schoenflies symbol = C2v      CSM =  0.0750     Molecular RMS =  0.0274
 CSM,see: Zabrodsky et al. (1993) JACS, 115, 8278-8298
 Symmetry element its CSM and Max.Diff.  Symmetry element its CSM and Max.Diff. 
  1) [E  ]  x,y,z       0.0000  0.0000    2) [C2 ]  -x,-y,z     0.1029  0.0556   
  3) [Cs ]  x,-y,z      0.1029  0.0556    4) [Cs ]  -x,y,z      0.1029  0.0556   
