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              -1.029133e-03   -3.016117e-03   -4.395360e-03   -5.332645e-03   -5.956786e-03
2              -2.247894e-03   -5.681871e-03   -8.029815e-03   -9.713369e-03   -1.090576e-02
3              -2.249029e-03   -5.683007e-03   -8.030950e-03   -9.714505e-03   -1.090690e-02
4               5.141012e-02    1.514100e-01    2.514101e-01    3.514102e-01    4.514101e-01
5               1.321207e-03    3.756709e-03    5.649762e-03    7.107102e-03    8.201905e-03
 6              9.304493e-01    2.600246e+00    4.084125e+00    5.386622e+00    6.519279e+00
 7              9.293155e-01    2.599092e+00    4.082957e+00    5.385474e+00    6.518166e+00
 8             -9.158191e-01   -2.746822e+00   -4.450087e+00   -6.077523e+00   -7.644628e+00
 9              1.050743e+00    2.923738e+00    4.517262e+00    5.862263e+00    7.001374e+00
 10            -1.016120e+00   -2.898930e+00   -4.708698e+00   -6.425958e+00   -8.066119e+00
 11            -1.016161e+00   -2.898958e+00   -4.708739e+00   -6.426047e+00   -8.066146e+00
 12            -1.548390e+00   -4.328154e+00   -6.705320e+00   -8.709973e+00   -1.042905e+01
 13             3.635391e-02    3.638123e-02   -3.527110e-02    3.664078e-02    3.724183e-02
 14             1.130396e-02    7.825348e-02    1.849410e-01    3.003302e-01    4.170104e-01
 15            -8.261797e-02   -1.496153e-01   -2.540284e-01   -3.721838e-01   -4.901002e-01

***********************
**  Energy Analysis  **
***********************
Overall Structural Energies
Deformation        ΔE         Expected ΔE      %Error        Error      
moh-xF-1.5      1.291309E-03    1.169279E-03       10.44    1.220293E-04
moh-xF-1.6      1.121111E-02    8.676520E-03       29.21    2.534588E-03
moh-xF-1.7      3.097769E-02    2.059465E-02       50.42    1.038304E-02
moh-xF-1.8      6.069780E-02    3.489267E-02       73.96    2.580513E-02
moh-xF-1.9      1.004911E-01    5.013629E-02      100.44    5.035480E-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              -2.583881E-07   -2.172119E-06   -6.992635E-06   -1.458793E-05   -2.421123E-05
2              -4.653125E-07   -6.633555E-06   -2.191676E-05   -4.485246E-05   -7.375119E-05
3              -5.016846E-07   -6.730908E-06   -2.192389E-05   -4.504027E-05   -7.397716E-05
4               1.300671E-03    1.136402E-02    3.160623E-02    6.226991E-02    1.035359E-01
5              -1.039885E-07   -1.054811E-06   -4.623220E-06   -1.146647E-05   -2.159257E-05
6              -1.026238E-06   -1.329370E-05   -5.179539E-05   -1.313980E-04   -2.550336E-04
7              -5.711626E-07   -1.202436E-05   -5.183249E-05   -1.287593E-04   -2.517936E-04
8              -2.890582E-06   -2.630735E-05   -9.767758E-05   -2.351244E-04   -4.517947E-04
9              -3.168138E-07   -1.117660E-05   -5.326212E-05   -1.408246E-04   -2.785490E-04
10              7.272470E-07   -5.368961E-06   -3.628673E-05   -1.074964E-04   -2.349300E-04
11              3.523725E-07   -6.454755E-06   -3.612584E-05   -1.099854E-04   -2.381685E-04
12             -4.381444E-06   -6.194336E-05   -2.470036E-04   -6.047771E-04   -1.145036E-03
13              9.320986E-09    9.219870E-09    1.227978E-09    9.098606E-09    9.290331E-09
14              5.087948E-09    6.710136E-08    3.750022E-07    9.324967E-07    1.785150E-06
15              5.936653E-08    1.694112E-07    5.244076E-07    1.263815E-06    2.246675E-06
XYZ FILES APPENDED
