Summary of SITH analysis
Redundant Internal Coordinate Definitions
**Defined by indices of involved atoms**
1           (1, 2)
2           (1, 3)
3           (1, 4)
4           (1, 5)
5           (5, 6)
6           (2, 1, 3)
7           (2, 1, 4)
8           (2, 1, 5)
9           (3, 1, 4)
10          (3, 1, 5)
11          (4, 1, 5)
12          (1, 5, 6)
13          (2, 1, 5, 6)
14          (3, 1, 5, 6)
15          (4, 1, 5, 6)
Changes in internal coordinates (Delta q)
**Distances given in Angstroms, angles given in degrees**
DOF            moh-xF-1.5      moh-xF-1.6      moh-xF-1.7      moh-xF-1.8      moh-xF-1.9   
1               3.440664e-03    1.453681e-03    7.443775e-05   -8.628471e-04   -1.486989e-03
2               5.816112e-03    2.382134e-03    3.419090e-05   -1.649364e-03   -2.841756e-03
3               5.816238e-03    2.382260e-03    3.431707e-05   -1.649238e-03   -2.841630e-03
4              -2.000000e-01   -1.000001e-01    0.000000e+00    1.000001e-01    2.000000e-01
5              -4.407535e-03   -1.972033e-03   -7.897971e-05    1.378360e-03    2.473163e-03
 6             -3.170260e+00   -1.500463e+00   -1.658370e-02    1.285913e+00    2.418570e+00
 7             -3.170266e+00   -1.500490e+00   -1.662468e-02    1.285892e+00    2.418584e+00
 8              3.543980e+00    1.712977e+00    9.712529e-03   -1.617723e+00   -3.184828e+00
 9             -3.460857e+00   -1.587862e+00    5.662227e-03    1.350663e+00    2.489775e+00
 10             3.703902e+00    1.821092e+00    1.132445e-02   -1.705935e+00   -3.346096e+00
 11             3.704066e+00    1.821270e+00    1.148838e-02   -1.705819e+00   -3.345918e+00
 12             5.125394e+00    2.345630e+00   -3.153498e-02   -2.036189e+00   -3.755265e+00
 13             1.601907e-03    1.629227e-03   -5.190944e-04    1.888775e-03    2.489831e-03
 14            -1.838345e-01   -1.168850e-01   -1.019747e-02    1.051917e-01    2.218719e-01
 15             1.805834e-01    1.135860e-01    9.172944e-03   -1.089825e-01   -2.268989e-01

***********************
**  Energy Analysis  **
***********************
Overall Structural Energies
Deformation        ΔE         Expected ΔE      %Error        Error      
moh-xF-1.5      4.872230E-03   -1.942535E-02     -125.08    2.429758E-02
moh-xF-1.6      1.211641E-03   -1.191811E-02     -110.17    1.312975E-02
moh-xF-1.7      5.202186E-08    2.771320E-08       87.72    2.430866E-08
moh-xF-1.8      1.211504E-03    1.429804E-02      -91.53   -1.308654E-02
moh-xF-1.9      4.861785E-03    2.954166E-02      -83.54   -2.467988E-02
Energy per DOF (RIC)
DOF            moh-xF-1.5      moh-xF-1.6      moh-xF-1.7      moh-xF-1.8      moh-xF-1.9   
1               2.816784E-06    3.382570E-07    3.061466E-09   -1.060951E-07   -5.786766E-07
2               6.501424E-06    5.913339E-07    7.038024E-10   -2.734252E-07   -1.652928E-06
3               6.504558E-06    5.927538E-07    7.081133E-10   -2.746291E-07   -1.655627E-06
4               4.605014E-03    1.181055E-03    0.000000E+00    1.238478E-03    5.044596E-03
5               3.447380E-06    4.502820E-07    6.101392E-09   -3.355136E-07   -1.678489E-06
6               2.027559E-05    2.693209E-06    4.666848E-09   -2.319378E-06   -1.454150E-05
7               2.020664E-05    2.661203E-06    4.692553E-09   -2.288213E-06   -1.446392E-05
8               4.049702E-05    4.701319E-06    1.304889E-09   -3.682438E-06   -2.674064E-05
9               2.471832E-05    2.700441E-06   -1.400721E-10   -2.552676E-06   -1.656005E-05
10              2.421097E-05    3.374534E-06    3.201906E-09   -3.758638E-06   -2.415272E-05
11              2.423921E-05    3.392679E-06    3.279223E-09   -3.780995E-06   -2.421470E-05
12              9.401586E-05    9.084471E-06    2.167174E-08   -7.579634E-06   -5.653806E-05
13              1.517074E-11    1.533647E-11    2.793435E-14    1.983097E-11    3.483228E-11
14             -1.088849E-07    3.409300E-09    1.459226E-09   -1.195748E-08   -1.843126E-08
15             -1.084341E-07    2.314255E-09    1.310740E-09   -1.117404E-08   -1.540785E-08
XYZ FILES APPENDED
