$ ../valence.exe

     ######################################################################
   ##########################################################################
  ###                                                                      ###
 ###            TINKER  ---  Software Tools for Molecular Design            ###
 ##                                                                          ##
 ##                        Version 8.4  February 2018                        ##
 ##                                                                          ##
 ##               Copyright (c)  Jay William Ponder  1990-2018               ##
 ###                           All Rights Reserved                          ###
  ###                                                                      ###
  ### Special version for Windows (x86)                                    ###
  ### compiled by Alan Liska & Veronika Ruzickova                          ###
  ### on March 21, 2019                                                    ###
  ###                                                                      ###
   ##########################################################################
     ######################################################################


 The Tinker Valence Parameter Utility Can :

    (1) Set Initial Values for Valence Parameters
    (2) Compare QM and MM Vibrational Frequencies
    (3) Force Fit of Parameters to QM Results
    (4) Structure Fit of Parameters to QM Results

 Enter the Number of the Desired Choice :  1

 Enter Cartesian Coordinate File Name :  a.xyz

 Enter the Name of the Gaussian Output File :  a.out

 Enter the Name of the Gaussian Output File :  a.out

 Enter the Name of the Gaussian Output File :  a.xyz

 VALENCE  --  The Number of Atoms is Not Consistent

 Tinker is Unable to Continue; Terminating the Current Calculation


HP@LAPTOP-CLDEEOLQ /home/tinker/bin/test
$ ../valence.exe

     ######################################################################
   ##########################################################################
  ###                                                                      ###
 ###            TINKER  ---  Software Tools for Molecular Design            ###
 ##                                                                          ##
 ##                        Version 8.4  February 2018                        ##
 ##                                                                          ##
 ##               Copyright (c)  Jay William Ponder  1990-2018               ##
 ###                           All Rights Reserved                          ###
  ###                                                                      ###
  ### Special version for Windows (x86)                                    ###
  ### compiled by Alan Liska & Veronika Ruzickova                          ###
  ### on March 21, 2019                                                    ###
  ###                                                                      ###
   ##########################################################################
     ######################################################################


 The Tinker Valence Parameter Utility Can :

    (1) Set Initial Values for Valence Parameters
    (2) Compare QM and MM Vibrational Frequencies
    (3) Force Fit of Parameters to QM Results
    (4) Structure Fit of Parameters to QM Results

 Enter the Number of the Desired Choice :  2

 Enter Cartesian Coordinate File Name :  a.xyz

 Enter the Name of the Gaussian Output File :  a.xyz

 Additional Atomic Multipoles for Specific Atoms :

      Atom         Coordinate Frame Definition        Multipole Moments

         1          2      3      4   3-Fold     -0.22011
                                                  0.00000  0.00000  0.29395
                                                  0.35844
                                                  0.00000  0.35844
                                                  0.00000  0.00000 -0.71688

         2          1      3      4   Z-Bisect    0.07337
                                                 -0.01503  0.00000 -0.16505
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         3          1      2      4   Z-Bisect    0.07337
                                                 -0.01503  0.00000 -0.16505
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         4          1      2      3   Z-Bisect    0.07337
                                                 -0.01503  0.00000 -0.16505
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         5          6      7      8   3-Fold     -0.22011
                                                  0.00000  0.00000  0.29395
                                                  0.35844
                                                  0.00000  0.35844
                                                  0.00000  0.00000 -0.71688

         6          5      7      8   Z-Bisect    0.07337
                                                 -0.01503  0.00000 -0.16505
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         7          5      6      8   Z-Bisect    0.07337
                                                 -0.01503  0.00000 -0.16505
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         8          5      6      7   Z-Bisect    0.07337
                                                 -0.01503  0.00000 -0.16505
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         1          2      3      4   3-Fold     -0.22011
                                                  0.00075  0.00130  0.25195
                                                  0.35844
                                                  0.00000  0.35844
                                                  0.00000  0.00000 -0.71688

         2          1      3      4   Z-Bisect    0.07337
                                                 -0.01475 -0.00127 -0.16197
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         3          1      2      4   Z-Bisect    0.07337
                                                 -0.01475  0.00126 -0.16197
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         4          1      2      3   Z-Bisect    0.07337
                                                 -0.01033  0.00000 -0.15554
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         5          6      7      8   3-Fold     -0.22011
                                                 -0.03087  0.00000  0.27461
                                                  0.35844
                                                  0.00000  0.35844
                                                  0.00000  0.00000 -0.71688

         6          5      7      8   Z-Bisect    0.07337
                                                 -0.01913  0.00657 -0.18447
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         7          5      6      8   Z-Bisect    0.07337
                                                 -0.00773  0.00000 -0.08459
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         8          5      6      7   Z-Bisect    0.07337
                                                 -0.01913 -0.00657 -0.18447
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

 INDUCE  --  Warning, Induced Dipoles are not Converged

 Tinker is Unable to Continue; Terminating the Current Calculation


HP@LAPTOP-CLDEEOLQ /home/tinker/bin/test
$ ../valence.exe

     ######################################################################
   ##########################################################################
  ###                                                                      ###
 ###            TINKER  ---  Software Tools for Molecular Design            ###
 ##                                                                          ##
 ##                        Version 8.4  February 2018                        ##
 ##                                                                          ##
 ##               Copyright (c)  Jay William Ponder  1990-2018               ##
 ###                           All Rights Reserved                          ###
  ###                                                                      ###
  ### Special version for Windows (x86)                                    ###
  ### compiled by Alan Liska & Veronika Ruzickova                          ###
  ### on March 21, 2019                                                    ###
  ###                                                                      ###
   ##########################################################################
     ######################################################################


 The Tinker Valence Parameter Utility Can :

    (1) Set Initial Values for Valence Parameters
    (2) Compare QM and MM Vibrational Frequencies
    (3) Force Fit of Parameters to QM Results
    (4) Structure Fit of Parameters to QM Results

 Enter the Number of the Desired Choice :  3

 Enter Cartesian Coordinate File Name :  a.xyz

 Enter the Name of the Gaussian Output File :  a.xyz

 Additional Atomic Multipoles for Specific Atoms :

      Atom         Coordinate Frame Definition        Multipole Moments

         1          2      3      4   3-Fold     -0.22011
                                                  0.00000  0.00000  0.29395
                                                  0.35844
                                                  0.00000  0.35844
                                                  0.00000  0.00000 -0.71688

         2          1      3      4   Z-Bisect    0.07337
                                                 -0.01503  0.00000 -0.16505
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         3          1      2      4   Z-Bisect    0.07337
                                                 -0.01503  0.00000 -0.16505
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         4          1      2      3   Z-Bisect    0.07337
                                                 -0.01503  0.00000 -0.16505
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         5          6      7      8   3-Fold     -0.22011
                                                  0.00000  0.00000  0.29395
                                                  0.35844
                                                  0.00000  0.35844
                                                  0.00000  0.00000 -0.71688

         6          5      7      8   Z-Bisect    0.07337
                                                 -0.01503  0.00000 -0.16505
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         7          5      6      8   Z-Bisect    0.07337
                                                 -0.01503  0.00000 -0.16505
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         8          5      6      7   Z-Bisect    0.07337
                                                 -0.01503  0.00000 -0.16505
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         1          2      3      4   3-Fold     -0.22011
                                                  0.00075  0.00130  0.25195
                                                  0.35844
                                                  0.00000  0.35844
                                                  0.00000  0.00000 -0.71688

         2          1      3      4   Z-Bisect    0.07337
                                                 -0.01475 -0.00127 -0.16197
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         3          1      2      4   Z-Bisect    0.07337
                                                 -0.01475  0.00126 -0.16197
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         4          1      2      3   Z-Bisect    0.07337
                                                 -0.01033  0.00000 -0.15554
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         5          6      7      8   3-Fold     -0.22011
                                                 -0.03087  0.00000  0.27461
                                                  0.35844
                                                  0.00000  0.35844
                                                  0.00000  0.00000 -0.71688

         6          5      7      8   Z-Bisect    0.07337
                                                 -0.01913  0.00657 -0.18447
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         7          5      6      8   Z-Bisect    0.07337
                                                 -0.00773  0.00000 -0.08459
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         8          5      6      7   Z-Bisect    0.07337
                                                 -0.01913 -0.00657 -0.18447
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

 Valence Parameters Used in Force Fitting :

 Parameter          Atom Classes          Category            Value     Fixed

     1         45    46                   Bond Force       516.5000
     2         45    46                   Bond Length        1.0120
     3         46    45    46             Angle Force       43.5200
     4         46    45    46             Angle Value      106.8000

 Comparison of Gradient Components :

       Atom              QM Grad        MM Grad          Delta

        1 X               0.0000        -2.7631         2.7631
        1 Y               0.0000        -0.0006         0.0006
        1 Z               0.0000         0.3987        -0.3987
        2 X               0.0000         0.0638        -0.0638
        2 Y               0.0000        -0.0699         0.0699
        2 Z               0.0000        -0.1882         0.1882
        3 X               0.0000         0.0633        -0.0633
        3 Y               0.0000         0.0705        -0.0705
        3 Z               0.0000        -0.1880         0.1880
        4 X               0.0000         0.1607        -0.1607
        4 Y               0.0000         0.0000        -0.0000
        4 Z               0.0000         0.0501        -0.0501
        5 X               0.0000         0.0281        -0.0281
        5 Y               0.0000         0.0006        -0.0006
        5 Z               0.0000         0.0873        -0.0873
        6 X               0.0000         0.0918        -0.0918
        6 Y               0.0000         0.0046        -0.0046
        6 Z               0.0000         0.0031        -0.0031
        7 X               0.0000         2.2636        -2.2636
        7 Y               0.0000        -0.0001         0.0001
        7 Z                  NaN        -0.1665            NaN
        8 X               0.0000         0.0919        -0.0919
        8 Y               0.0000        -0.0051         0.0051
        8 Z                  NaN         0.0034            NaN

    Average Unsigned Difference :                          NaN
    Root Mean Square Deviation :                           NaN

 Comparison of Hessian Elements :

       Atom              QM Hess        MM Hess          Delta

        1 X                 0.00         757.77      -757.7666
        1 Y                 0.00        1539.22     -1539.2216
        1 Z                 0.00        1507.33     -1507.3344
        2 X                 0.00         266.74      -266.7379
        2 Y                 0.00         700.67      -700.6715
        2 Z                 0.00         238.90      -238.8993
        3 X                 0.00         266.79      -266.7916
        3 Y                 0.00         700.33      -700.3309
        3 Z                 0.00         239.19      -239.1910
        4 X                 0.00          79.24       -79.2352
        4 Y                 0.00         121.87      -121.8660
        4 Z                 0.00        1003.59     -1003.5884
        5 X                 0.00        1466.82     -1466.8238
        5 Y                 0.00        1534.85     -1534.8532
        5 Z                 0.00         762.56      -762.5647
        6 X                 0.00         223.13      -223.1338
        6 Y                 0.00         702.66      -702.6560
        6 Z                 0.00         281.45      -281.4472
        7 X                 0.00        1008.98     -1008.9755
        7 Y                 0.00         125.51      -125.5109
        7 Z                 0.00          79.60       -79.5979
        8 X                 0.00         223.13      -223.1328
        8 Y                 0.00         702.65      -702.6532
        8 Z                 0.00         281.45      -281.4545

    Average Unsigned Difference :                          NaN
    Root Mean Square Deviation :                           NaN

 Comparison of Vibrational Frequencies :

      Mode               QM Freq        MM Freq          Delta


    Average Unsigned Difference :                          NaN
    Root Mean Square Deviation :                           NaN

 Enter RMS Gradient Termination Criterion [0.01] :  0.1

 Optimally Conditioned Variable Metric Optimization :

 VM Iter     F Value       G RMS      F Move   X Move      Angle   FG Call

     0           NaN         NaN                                        1

 GRADIENT  --  Illegal Value for the Total Potential Energy

 Tinker is Unable to Continue; Terminating the Current Calculation


HP@LAPTOP-CLDEEOLQ /home/tinker/bin/test
$ ../valence.exe

     ######################################################################
   ##########################################################################
  ###                                                                      ###
 ###            TINKER  ---  Software Tools for Molecular Design            ###
 ##                                                                          ##
 ##                        Version 8.4  February 2018                        ##
 ##                                                                          ##
 ##               Copyright (c)  Jay William Ponder  1990-2018               ##
 ###                           All Rights Reserved                          ###
  ###                                                                      ###
  ### Special version for Windows (x86)                                    ###
  ### compiled by Alan Liska & Veronika Ruzickova                          ###
  ### on March 21, 2019                                                    ###
  ###                                                                      ###
   ##########################################################################
     ######################################################################


 The Tinker Valence Parameter Utility Can :

    (1) Set Initial Values for Valence Parameters
    (2) Compare QM and MM Vibrational Frequencies
    (3) Force Fit of Parameters to QM Results
    (4) Structure Fit of Parameters to QM Results

 Enter the Number of the Desired Choice :  4

 Enter Cartesian Coordinate File Name :  a.xyz

 Enter the Name of the Gaussian Output File :  a.xyz

 Additional Atomic Multipoles for Specific Atoms :

      Atom         Coordinate Frame Definition        Multipole Moments

         1          2      3      4   3-Fold     -0.22011
                                                  0.00000  0.00000  0.29395
                                                  0.35844
                                                  0.00000  0.35844
                                                  0.00000  0.00000 -0.71688

         2          1      3      4   Z-Bisect    0.07337
                                                 -0.01503  0.00000 -0.16505
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         3          1      2      4   Z-Bisect    0.07337
                                                 -0.01503  0.00000 -0.16505
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         4          1      2      3   Z-Bisect    0.07337
                                                 -0.01503  0.00000 -0.16505
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         5          6      7      8   3-Fold     -0.22011
                                                  0.00000  0.00000  0.29395
                                                  0.35844
                                                  0.00000  0.35844
                                                  0.00000  0.00000 -0.71688

         6          5      7      8   Z-Bisect    0.07337
                                                 -0.01503  0.00000 -0.16505
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         7          5      6      8   Z-Bisect    0.07337
                                                 -0.01503  0.00000 -0.16505
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         8          5      6      7   Z-Bisect    0.07337
                                                 -0.01503  0.00000 -0.16505
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         1          2      3      4   3-Fold     -0.22011
                                                  0.00075  0.00130  0.25195
                                                  0.35844
                                                  0.00000  0.35844
                                                  0.00000  0.00000 -0.71688

         2          1      3      4   Z-Bisect    0.07337
                                                 -0.01475 -0.00127 -0.16197
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         3          1      2      4   Z-Bisect    0.07337
                                                 -0.01475  0.00126 -0.16197
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         4          1      2      3   Z-Bisect    0.07337
                                                 -0.01033  0.00000 -0.15554
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         5          6      7      8   3-Fold     -0.22011
                                                 -0.03087  0.00000  0.27461
                                                  0.35844
                                                  0.00000  0.35844
                                                  0.00000  0.00000 -0.71688

         6          5      7      8   Z-Bisect    0.07337
                                                 -0.01913  0.00657 -0.18447
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         7          5      6      8   Z-Bisect    0.07337
                                                 -0.00773  0.00000 -0.08459
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

         8          5      6      7   Z-Bisect    0.07337
                                                 -0.01913 -0.00657 -0.18447
                                                 -0.05100
                                                  0.00000  0.04892
                                                  0.02991  0.00000  0.00208

 Valence Parameters Used in Structure Fitting :

 Parameter          Atom Classes          Category            Value     Fixed

     1         45    46                   Bond Force       516.5000
     2         45    46                   Bond Length        1.0120
     3         46    45    46             Angle Force       43.5200
     4         46    45    46             Angle Value      106.8000

 INDUCE  --  Warning, Induced Dipoles are not Converged

 Tinker is Unable to Continue; Terminating the Current Calculation