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           (5, 7)
7           (7, 8)
8           (7, 9)
9           (9, 10)
10          (9, 11)
11          (9, 12)
12          (12, 13)
13          (12, 14)
14          (14, 15)
15          (14, 16)
16          (16, 17)
17          (16, 18)
18          (16, 19)
19          (2, 1, 3)
20          (2, 1, 4)
21          (2, 1, 5)
22          (3, 1, 4)
23          (3, 1, 5)
24          (4, 1, 5)
25          (1, 5, 6)
26          (1, 5, 7)
27          (6, 5, 7)
28          (5, 7, 8)
29          (5, 7, 9)
30          (8, 7, 9)
31          (7, 9, 10)
32          (7, 9, 11)
33          (7, 9, 12)
34          (10, 9, 11)
35          (10, 9, 12)
36          (11, 9, 12)
37          (9, 12, 13)
38          (9, 12, 14)
39          (13, 12, 14)
40          (12, 14, 15)
41          (12, 14, 16)
42          (15, 14, 16)
43          (14, 16, 17)
44          (14, 16, 18)
45          (14, 16, 19)
46          (17, 16, 18)
47          (17, 16, 19)
48          (18, 16, 19)
49          (2, 1, 5, 6)
50          (2, 1, 5, 7)
51          (3, 1, 5, 6)
52          (3, 1, 5, 7)
53          (4, 1, 5, 6)
54          (4, 1, 5, 7)
55          (1, 5, 7, 8)
56          (1, 5, 7, 9)
57          (6, 5, 7, 8)
58          (6, 5, 7, 9)
59          (5, 7, 9, 10)
60          (5, 7, 9, 11)
61          (5, 7, 9, 12)
62          (8, 7, 9, 10)
63          (8, 7, 9, 11)
64          (8, 7, 9, 12)
65          (7, 9, 12, 13)
66          (7, 9, 12, 14)
67          (10, 9, 12, 13)
68          (10, 9, 12, 14)
69          (11, 9, 12, 13)
70          (11, 9, 12, 14)
71          (9, 12, 14, 15)
72          (9, 12, 14, 16)
73          (13, 12, 14, 15)
74          (13, 12, 14, 16)
75          (12, 14, 16, 17)
76          (12, 14, 16, 18)
77          (12, 14, 16, 19)
78          (15, 14, 16, 17)
79          (15, 14, 16, 18)
80          (15, 14, 16, 19)
Changes in internal coordinates (Delta q)
**Distances given in Angstroms, angles given in degrees**
DOF            Gly-opt08     Gly-streched06  Gly-streched07  Gly-streched08  Gly-streched09 
1               0.000000e+00   -6.081186e-05   -1.173341e-04    1.802907e-04    3.827867e-04
2               0.000000e+00   -1.210434e-03   -6.945421e-04   -2.487987e-04   -9.066266e-04
3               0.000000e+00    1.332183e-03    1.019545e-03   -2.499342e-04   -9.053649e-04
4               0.000000e+00   -2.913039e-03   -3.220379e-03    4.852585e-03    2.273770e-02
5               0.000000e+00   -1.321585e-03   -6.060999e-04    1.391607e-04    2.127153e-04
6               0.000000e+00    1.508689e-03   -1.732507e-03    3.803138e-03    1.462677e-02
7               0.000000e+00   -2.083626e-04   -2.171942e-04   -9.462426e-05   -1.935381e-04
8               0.000000e+00    7.689798e-04   -2.290159e-03    4.121706e-03    1.688753e-02
9               0.000000e+00    1.023834e-03    1.220148e-03   -4.592431e-05   -2.755458e-04
10              0.000000e+00   -3.645053e-03   -1.666018e-03   -4.958311e-05   -2.764290e-04
11              0.000000e+00   -1.346188e-03   -2.050192e-03    3.455552e-03    1.626717e-02
12              0.000000e+00    7.496765e-04    6.409216e-04   -8.724357e-04   -3.060905e-03
13              0.000000e+00   -2.620335e-03   -2.491646e-03    3.542354e-03    1.597245e-02
14              0.000000e+00   -5.297697e-04   -3.205239e-04    2.556117e-04    1.945349e-03
15              0.000000e+00   -3.037817e-03   -3.437762e-03    4.960582e-03    2.044843e-02
16              0.000000e+00    1.160724e-05    1.336095e-04   -1.637630e-04    2.592200e-03
17              0.000000e+00   -2.995173e-04    3.374932e-04   -5.664839e-05   -2.321196e-03
18              0.000000e+00    3.248766e-04   -1.921503e-04   -5.147560e-05   -4.258092e-04
 19             0.000000e+00    2.121457e-01    7.664155e-02    8.055525e-02    3.603540e-01
 20             0.000000e+00   -3.121533e-01   -2.526692e-01    8.095823e-02    3.598417e-01
 21             0.000000e+00   -7.381385e-02   -7.809638e-02    6.686755e-03    1.114550e-01
 22             0.000000e+00    4.220374e-02   -4.839189e-02    1.641226e-01    6.399409e-01
 23             0.000000e+00    2.169678e-01    2.047691e-01   -1.633850e-01   -7.296759e-01
 24             0.000000e+00   -8.097872e-02    9.920850e-02   -1.625380e-01   -7.292251e-01
 25             0.000000e+00    2.510641e-01    4.885771e-01   -5.808256e-01   -2.195100e+00
 26             0.000000e+00   -1.066234e+00   -1.022698e+00    9.911971e-01    3.555250e+00
 27             0.000000e+00    7.920834e-01    5.234930e-01   -4.103714e-01   -1.360150e+00
 28             0.000000e+00   -1.405530e+00   -6.854778e-01    1.723667e-01    4.024484e-01
 29             0.000000e+00    1.003601e+00    8.117953e-01   -6.013982e-01   -1.392102e+00
 30             0.000000e+00   -4.847112e-01   -2.818273e-01    4.290452e-01    9.896534e-01
 31             0.000000e+00    1.258271e+00    9.537540e-01   -2.976323e-01   -9.683637e-01
 32             0.000000e+00   -1.877776e+00   -7.034139e-01   -2.980558e-01   -9.688009e-01
 33             0.000000e+00   -8.633223e-01   -8.405026e-01    1.139207e+00    3.810351e+00
 34             0.000000e+00    8.387336e-01    2.620334e-01   -1.342132e-01   -3.353145e-01
 35             0.000000e+00   -1.267847e+00   -6.657317e-01   -2.255465e-01   -8.542108e-01
 36             0.000000e+00    1.952935e+00    1.023811e+00   -2.241941e-01   -8.533502e-01
 37             0.000000e+00   -6.923626e-01   -1.677085e-01    1.045839e-01   -1.025211e-01
 38             0.000000e+00    8.023970e-01    3.936375e-01   -3.975443e-01   -1.250731e+00
 39             0.000000e+00   -1.109633e-01   -2.265710e-01    2.929605e-01    1.353238e+00
 40             0.000000e+00    2.922775e-01    4.022025e-01   -5.247361e-01   -2.201793e+00
 41             0.000000e+00   -7.543124e-01   -8.669013e-01    1.114742e+00    4.700017e+00
 42             0.000000e+00    3.635573e-01    4.519809e-01   -5.900054e-01   -2.498210e+00
 43             0.000000e+00    1.349782e-01    1.499636e-01   -2.161345e-01    1.401302e+00
 44             0.000000e+00   -8.496755e-02    2.613777e-01   -2.411740e-02   -2.801778e+00
 45             0.000000e+00    5.822736e-02   -2.548958e-01   -2.276502e-02   -1.896812e-01
 46             0.000000e+00   -4.348098e-02   -7.879306e-02    6.359589e-02   -1.333731e-01
 47             0.000000e+00    2.655578e-02   -1.576408e-02    6.385544e-02    4.246602e-01
 48             0.000000e+00   -9.351212e-02   -6.544687e-02    1.395613e-01    1.272895e+00
 49             0.000000e+00    1.129817e+01    8.087777e+00    5.382189e-03    7.390265e-03
 50             0.000000e+00    1.301154e+01    9.253428e+00    4.853404e-03    7.787567e-03
 51             0.000000e+00    1.167229e+01    8.277954e+00   -2.875510e-03    2.462283e-02
 52             0.000000e+00    1.338567e+01    9.443611e+00   -3.387774e-03    2.502581e-02
 53             0.000000e+00    1.179820e+01    8.389822e+00    1.252657e-02   -9.507623e-03
 54             0.000000e+00    1.351156e+01    9.555469e+00    1.199381e-02   -9.125133e-03
 55             0.000000e+00    2.651213e+00    3.778761e-01   -2.559231e-04    3.798924e-04
 56             0.000000e+00    8.624716e+00    4.355069e+00    3.824906e-04    9.325482e-04
 57             0.000000e+00    4.364218e+00    1.536820e+00    7.686237e-04    7.786416e-04
 58             0.000000e+00   -6.911724e+00   -3.196138e+00   -1.365812e-04   -5.337081e-04
 59             0.000000e+00    3.832862e+01    1.708768e+01   -2.558316e-01   -7.740790e-01
 60             0.000000e+00    3.770677e+01    1.661633e+01    2.718142e-01    7.813463e-01
 61             0.000000e+00   -3.697963e+01   -1.631168e+01   -7.284624e-03   -3.241152e-03
 62             0.000000e+00    2.771231e+01    1.265639e+01   -2.552305e-01   -7.753084e-01
 63             0.000000e+00    2.709046e+01    1.218503e+01    2.724016e-01    7.801169e-01
 64             0.000000e+00    2.636332e+01    1.188038e+01    7.884064e-03    2.017024e-03
 65             0.000000e+00   -2.567676e+01   -1.217622e+01   -1.042536e-02   -3.367039e-03
 66             0.000000e+00    2.533550e+01    1.189236e+01    8.773605e-03    2.995265e-03
 67             0.000000e+00   -2.543256e+01   -1.193436e+01    2.091131e-01    7.083999e-01
 68             0.000000e+00   -2.509129e+01   -1.165049e+01    2.107591e-01    7.087756e-01
 69             0.000000e+00   -2.398945e+01   -1.139584e+01   -2.302867e-01   -7.151754e-01
 70             0.000000e+00   -2.364818e+01   -1.111198e+01   -2.286474e-01   -7.147998e-01
 71             0.000000e+00   -3.577214e+00   -1.570175e+00   -4.229160e-03   -7.202970e-04
 72             0.000000e+00    5.078929e-02    2.665313e-01    3.760247e-03    1.506284e-03
 73             0.000000e+00    3.230260e+00    1.283533e+00    2.544473e-03    3.314915e-04
 74             0.000000e+00    3.977400e-01    2.009274e-02   -2.087136e-03   -1.120631e-03
 75             0.000000e+00   -1.052112e+00   -4.008652e+00   -8.500398e-03   -6.079837e+01
 76             0.000000e+00    1.031529e+00   -3.849351e+00   -6.389642e-02    5.977836e+01
 77             0.000000e+00    8.981357e-01   -3.927379e+00    7.976295e-02    5.948819e+01
 78             0.000000e+00    4.659898e+00   -2.712580e+00    8.967078e-03    6.079758e+01
 79             0.000000e+00    4.639324e+00   -2.553275e+00   -6.342514e-02   -5.977759e+01
 80             0.000000e+00    4.505917e+00   -2.631303e+00    8.022740e-02    5.948740e+01

***********************
**  Energy Analysis  **
***********************
Overall Structural Energies
Deformation        ΔE         Expected ΔE      %Error        Error      
Gly-opt08       0.000000E+00    0.000000E+00         nan    0.000000E+00
Gly-streched06    1.751223E-02    1.853109E-03      845.02    1.565912E-02
Gly-streched07    3.802138E-03    6.690364E-04      468.30    3.133102E-03
Gly-streched08    3.282187E-04    2.949091E-04       11.29    3.330961E-05
Gly-streched09    3.182210E-02    3.686784E-03      763.14    2.813531E-02
Energy per DOF (RIC)
DOF            Gly-opt08     Gly-streched06  Gly-streched07  Gly-streched08  Gly-streched09 
1               0.000000E+00   -7.433937E-10    2.007011E-09    3.805897E-09   -4.548316E-09
2               0.000000E+00   -1.373785E-07   -5.029305E-08    1.526480E-09   -3.897685E-08
3               0.000000E+00   -2.180627E-07   -6.566360E-08    1.800304E-09    2.424791E-08
4               0.000000E+00    7.086908E-06    7.403358E-06    1.469089E-05    3.080670E-04
5               0.000000E+00    6.336527E-07    4.737943E-08   -5.498609E-09   -2.951710E-08
6               0.000000E+00    2.854841E-06    2.410743E-06    1.244082E-05    1.977049E-04
7               0.000000E+00   -3.830788E-08   -2.315654E-08    4.756005E-08    4.053750E-07
8               0.000000E+00   -2.408551E-07    4.393556E-06    1.494411E-05    2.521771E-04
9               0.000000E+00   -8.265334E-06   -3.976702E-06   -2.482202E-10    5.118969E-09
10              0.000000E+00   -2.419134E-05   -4.895215E-06   -4.254523E-10    2.496381E-08
11              0.000000E+00    2.953650E-06    4.852107E-06    1.246916E-05    2.318285E-04
12              0.000000E+00   -1.689715E-07   -1.636318E-08   -7.185145E-08   -9.066328E-06
13              0.000000E+00    4.589556E-06    5.765006E-06    1.201500E-05    1.974687E-04
14              0.000000E+00    1.943724E-07    3.846626E-08    1.455079E-09    2.388267E-06
15              0.000000E+00    6.085170E-06    7.729169E-06    1.572751E-05    2.444831E-04
16              0.000000E+00   -3.987154E-10   -3.352730E-10   -1.578663E-09   -2.092083E-05
17              0.000000E+00   -4.611834E-08    1.761269E-08    3.965578E-10   -2.446125E-05
18              0.000000E+00   -4.328610E-08   -7.168285E-09    4.720812E-10    1.910398E-07
19              0.000000E+00   -7.647126E-07   -2.004911E-07   -6.734851E-09   -3.135827E-07
20              0.000000E+00   -1.906713E-06   -7.480423E-07   -6.366733E-09   -2.316992E-07
21              0.000000E+00    2.175761E-07    1.333471E-07   -3.612186E-10    2.841287E-07
22              0.000000E+00    8.959645E-08   -3.602887E-08   -4.735102E-09    2.650794E-08
23              0.000000E+00    2.549817E-06    1.446614E-06   -1.987127E-08    6.944340E-07
24              0.000000E+00    1.071257E-06   -6.291287E-07   -2.117938E-08    1.468468E-07
25              0.000000E+00    6.255690E-07    6.691442E-06    1.074629E-05    1.540649E-04
26              0.000000E+00    4.040386E-05    3.839996E-05    3.737344E-05    4.947323E-04
27              0.000000E+00    2.804152E-05    1.248629E-05    7.880613E-06    9.380895E-05
28              0.000000E+00    3.401316E-05    8.146663E-06   -1.948578E-07   -6.268434E-06
29              0.000000E+00    4.278428E-05    2.096367E-05    9.878615E-06    4.870488E-05
30              0.000000E+00    8.933893E-06    3.928468E-06    7.532572E-06    5.003939E-05
31              0.000000E+00   -1.029104E-04   -2.599065E-05    5.806593E-06    6.748727E-05
32              0.000000E+00   -1.772696E-04   -3.668975E-05    5.787668E-06    6.299175E-05
33              0.000000E+00    3.853573E-05    3.946657E-05    7.676140E-05    8.967058E-04
34              0.000000E+00    1.222151E-06   -1.047117E-06   -1.014632E-06   -9.094014E-06
35              0.000000E+00    1.046544E-04    1.995200E-05    4.315595E-06    5.762754E-05
36              0.000000E+00    2.238693E-04    5.896522E-05    4.283885E-06    5.816320E-05
37              0.000000E+00    2.563107E-05    2.267232E-06    1.476315E-06   -4.401292E-06
38              0.000000E+00    2.550826E-05    5.448633E-06    5.242246E-06    3.342828E-05
39              0.000000E+00   -5.801699E-07    7.329120E-08   -2.722974E-07   -2.192671E-05
40              0.000000E+00    3.094621E-06    5.135195E-06    8.859913E-06    1.181100E-04
41              0.000000E+00    1.577332E-05    2.217915E-05    3.763182E-05    4.750409E-04
42              0.000000E+00    3.752973E-06    5.793027E-06    9.955770E-06    1.184927E-04
43              0.000000E+00    3.233012E-08    2.339476E-08    6.262166E-08   -1.942480E-04
44              0.000000E+00   -3.634969E-07    4.247515E-07   -4.178601E-09   -4.592766E-04
45              0.000000E+00   -3.154391E-07    6.248842E-07   -3.532627E-09    8.882192E-06
46              0.000000E+00   -1.216199E-07    5.914329E-08   -8.588270E-10    4.592334E-07
47              0.000000E+00   -5.312319E-08   -1.479636E-08   -5.119137E-09   -8.053606E-05
48              0.000000E+00   -1.050440E-08   -3.165701E-08    8.091853E-09    2.707933E-04
49              0.000000E+00    8.599988E-05    3.123823E-05    3.337223E-11    6.580817E-09
50              0.000000E+00   -5.216510E-05   -1.059167E-05    1.428925E-11    1.996412E-09
51              0.000000E+00    1.093331E-04    3.635609E-05    1.559927E-10    1.896163E-08
52              0.000000E+00   -3.017249E-05   -5.808795E-06    1.948141E-10    3.402790E-09
53              0.000000E+00    1.306956E-04    4.759722E-05    6.792055E-10   -1.880798E-09
54              0.000000E+00   -7.342075E-06    6.365749E-06    6.112631E-10    3.981224E-09
55              0.000000E+00    3.570036E-05    2.228789E-06   -1.038700E-12    5.336550E-10
56              0.000000E+00    2.461849E-04    5.422303E-05    5.085873E-12    2.617097E-09
57              0.000000E+00    8.259320E-06    1.400861E-06    6.461223E-13    6.030878E-10
58              0.000000E+00   -1.172985E-04   -2.385562E-05   -1.376562E-12   -1.161444E-09
59              0.000000E+00    2.547789E-03    5.647499E-04    1.851265E-06    1.892778E-05
60              0.000000E+00    2.142811E-03    3.779228E-04    1.974046E-06    1.905392E-05
61              0.000000E+00    4.330443E-03    8.460675E-04    2.357308E-10    3.387721E-09
62              0.000000E+00    2.231932E-03    4.956663E-04    1.844437E-06    1.794357E-05
63              0.000000E+00    1.920589E-03    3.516266E-04    1.980957E-06    2.004450E-05
64              0.000000E+00   -2.716380E-03   -5.435940E-04   -1.785779E-10    5.304631E-10
65              0.000000E+00   -2.544347E-03   -5.315015E-04   -3.798951E-10   -1.231272E-08
66              0.000000E+00    3.650297E-03    7.643609E-04    5.881283E-10    1.614443E-08
67              0.000000E+00    2.139158E-03    4.735340E-04    1.471521E-06    1.828302E-05
68              0.000000E+00    9.816735E-04    2.220087E-04    1.489552E-06    1.952113E-05
69              0.000000E+00    1.504415E-03    3.156234E-04    1.634177E-06    1.701452E-05
70              0.000000E+00    4.191537E-04    7.860478E-05    1.615549E-06    1.576673E-05
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72              0.000000E+00   -4.670083E-07   -1.194792E-06   -3.408485E-11    1.867512E-09
73              0.000000E+00    1.147557E-04    1.990461E-05    6.031077E-11    8.217648E-10
74              0.000000E+00    1.446234E-05    3.295611E-07   -4.361225E-11   -3.346605E-09
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77              0.000000E+00    1.752762E-06    2.902924E-06    1.351769E-08    1.401530E-02
78              0.000000E+00   -1.306915E-05    2.386989E-07   -1.932008E-10   -6.804412E-03
79              0.000000E+00    1.564481E-05   -1.979017E-07    7.414778E-09    6.193626E-03
80              0.000000E+00    1.253483E-05   -3.929887E-07    1.337391E-08    1.404504E-02
XYZ FILES APPENDED
