$ ../anneal.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                                                    ###
  ###                                                                      ###
   ##########################################################################
     ######################################################################


 Enter Cartesian Coordinate File Name :  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

 Enter the Initial and Final Temperatures in Degrees K [1000,0] :  1000,0

 Enter the Number of Equilibration Steps [0] :  0

 Enter the Number of Cooling Protocol Steps [2000] :  100

 Use Linear, Sigmoidal or Exponential Cooling Protocol ([L], S or E) :  L

 Enter the Time Step Length in Femtoseconds [1.0] :  1.0

 Enter Time between Dumps in Picoseconds [0.1] :  0.1

 Increase Atomic Weights by a Factor of 10^x [x=0.0] :  0

 Simulated Annealing Cooling Protocol

 Steps:   100   Time/Step: 0.001 ps   LogMass: 0.00   Temp: 1000.0 to    0.0

 Average Values for the Last   100 Out of      100 Dynamics Steps

 Simulation Time              0.1000 Picosecond
 Total Energy                 6.3041 Kcal/mole   (+/-   2.7478)
 Potential Energy            -0.4723 Kcal/mole   (+/-   0.6282)
 Kinetic Energy               6.7764 Kcal/mole   (+/-   2.3443)
 Intermolecular              -0.5770 Kcal/mole   (+/-   0.6195)
 Temperature                  378.89 Kelvin      (+/-   131.08)

 Instantaneous Values for Frame Saved at       100 Dynamics Steps

 Current Time                 0.1000 Picosecond
 Current Potential            0.0114 Kcal/mole
 Current Kinetic              3.9477 Kcal/mole
 Frame Number                     25
 Coordinate File            a.025

HP@LAPTOP-CLDEEOLQ /home/tinker/bin/test
$ ../anneal.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                                                    ###
  ###                                                                      ###
   ##########################################################################
     ######################################################################


 Enter Cartesian Coordinate File Name :  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

 Enter the Initial and Final Temperatures in Degrees K [1000,0] :  1000,0

 Enter the Number of Equilibration Steps [0] :  0

 Enter the Number of Cooling Protocol Steps [2000] :  100

 Use Linear, Sigmoidal or Exponential Cooling Protocol ([L], S or E) :  s

 Enter the Time Step Length in Femtoseconds [1.0] :  1

 Enter Time between Dumps in Picoseconds [0.1] :  0.1

 Increase Atomic Weights by a Factor of 10^x [x=0.0] :  0

 Simulated Annealing Cooling Protocol

 Steps:   100   Time/Step: 0.001 ps   LogMass: 0.00   Temp: 1000.0 to    0.0

 Average Values for the Last   100 Out of      100 Dynamics Steps

 Simulation Time              0.1000 Picosecond
 Total Energy                 9.5055 Kcal/mole   (+/-   4.1694)
 Potential Energy            -0.3651 Kcal/mole   (+/-   0.2453)
 Kinetic Energy               9.8705 Kcal/mole   (+/-   4.2705)
 Intermolecular              -0.5483 Kcal/mole   (+/-   0.2858)
 Temperature                  551.89 Kelvin      (+/-   238.78)

 Instantaneous Values for Frame Saved at       100 Dynamics Steps

 Current Time                 0.1000 Picosecond
 Current Potential            0.1051 Kcal/mole
 Current Kinetic              1.6746 Kcal/mole
 Frame Number                     26
 Coordinate File            a.026

HP@LAPTOP-CLDEEOLQ /home/tinker/bin/test
$ ../anneal.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                                                    ###
  ###                                                                      ###
   ##########################################################################
     ######################################################################


 Enter Cartesian Coordinate File Name :  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

 Enter the Initial and Final Temperatures in Degrees K [1000,0] :  1000,0

 Enter the Number of Equilibration Steps [0] :  0

 Enter the Number of Cooling Protocol Steps [2000] :  2000

 Use Linear, Sigmoidal or Exponential Cooling Protocol ([L], S or E) :  e

 Enter the Time Step Length in Femtoseconds [1.0] :  1

 Enter Time between Dumps in Picoseconds [0.1] :  0.1

 Increase Atomic Weights by a Factor of 10^x [x=0.0] :  0

 Simulated Annealing Cooling Protocol

 Steps:  2000   Time/Step: 0.001 ps   LogMass: 0.00   Temp: 1000.0 to    0.0

 Average Values for the Last   100 Out of      100 Dynamics Steps

 Simulation Time              0.1000 Picosecond
 Total Energy                 7.9519 Kcal/mole   (+/-   3.5729)
 Potential Energy            -0.1558 Kcal/mole   (+/-   0.2039)
 Kinetic Energy               8.1078 Kcal/mole   (+/-   3.7247)
 Intermolecular              -0.3167 Kcal/mole   (+/-   0.2554)
 Temperature                  453.33 Kelvin      (+/-   208.26)

 Instantaneous Values for Frame Saved at       100 Dynamics Steps

 Current Time                 0.1000 Picosecond
 Current Potential           -0.2310 Kcal/mole
 Current Kinetic             14.7652 Kcal/mole
 Frame Number                     27
 Coordinate File            a.027

 Average Values for the Last   100 Out of      200 Dynamics Steps

 Simulation Time              0.2000 Picosecond
 Total Energy                15.9214 Kcal/mole   (+/-   3.7302)
 Potential Energy             0.2965 Kcal/mole   (+/-   0.3665)
 Kinetic Energy              15.6249 Kcal/mole   (+/-   3.4470)
 Intermolecular              -0.1037 Kcal/mole   (+/-   0.2292)
 Temperature                  873.64 Kelvin      (+/-   192.73)

 Instantaneous Values for Frame Saved at       200 Dynamics Steps

 Current Time                 0.2000 Picosecond
 Current Potential           -0.0772 Kcal/mole
 Current Kinetic              9.4289 Kcal/mole
 Frame Number                     28
 Coordinate File            a.028

 Average Values for the Last   100 Out of      300 Dynamics Steps

 Simulation Time              0.3000 Picosecond
 Total Energy                10.5061 Kcal/mole   (+/-   1.5040)
 Potential Energy             0.3407 Kcal/mole   (+/-   0.1759)
 Kinetic Energy              10.1654 Kcal/mole   (+/-   1.5401)
 Intermolecular               0.1081 Kcal/mole   (+/-   0.1391)
 Temperature                  568.38 Kelvin      (+/-    86.11)

 Instantaneous Values for Frame Saved at       300 Dynamics Steps

 Current Time                 0.3000 Picosecond
 Current Potential           -0.0551 Kcal/mole
 Current Kinetic             11.0278 Kcal/mole
 Frame Number                     29
 Coordinate File            a.029

 Average Values for the Last   100 Out of      400 Dynamics Steps

 Simulation Time              0.4000 Picosecond
 Total Energy                 7.3923 Kcal/mole   (+/-   3.0363)
 Potential Energy             0.3398 Kcal/mole   (+/-   0.1323)
 Kinetic Energy               7.0525 Kcal/mole   (+/-   3.0597)
 Intermolecular               0.1435 Kcal/mole   (+/-   0.1385)
 Temperature                  394.33 Kelvin      (+/-   171.08)

 Instantaneous Values for Frame Saved at       400 Dynamics Steps

 Current Time                 0.4000 Picosecond
 Current Potential            0.2395 Kcal/mole
 Current Kinetic              4.3231 Kcal/mole
 Frame Number                     30
 Coordinate File            a.030

 Average Values for the Last   100 Out of      500 Dynamics Steps

 Simulation Time              0.5000 Picosecond
 Total Energy                 4.1448 Kcal/mole   (+/-   0.7874)
 Potential Energy             0.1393 Kcal/mole   (+/-   0.0834)
 Kinetic Energy               4.0055 Kcal/mole   (+/-   0.7534)
 Intermolecular               0.0162 Kcal/mole   (+/-   0.0660)
 Temperature                  223.96 Kelvin      (+/-    42.12)

 Instantaneous Values for Frame Saved at       500 Dynamics Steps

 Current Time                 0.5000 Picosecond
 Current Potential            0.3008 Kcal/mole
 Current Kinetic              5.1558 Kcal/mole
 Frame Number                     31
 Coordinate File            a.031

 Average Values for the Last   100 Out of      600 Dynamics Steps

 Simulation Time              0.6000 Picosecond
 Total Energy                 6.3147 Kcal/mole   (+/-   1.4871)
 Potential Energy             0.3592 Kcal/mole   (+/-   0.1228)
 Kinetic Energy               5.9554 Kcal/mole   (+/-   1.4368)
 Intermolecular               0.1523 Kcal/mole   (+/-   0.0646)
 Temperature                  332.99 Kelvin      (+/-    80.34)

 Instantaneous Values for Frame Saved at       600 Dynamics Steps

 Current Time                 0.6000 Picosecond
 Current Potential            0.0585 Kcal/mole
 Current Kinetic              3.8715 Kcal/mole
 Frame Number                     32
 Coordinate File            a.032

 Average Values for the Last   100 Out of      700 Dynamics Steps

 Simulation Time              0.7000 Picosecond
 Total Energy                 3.1608 Kcal/mole   (+/-   0.6914)
 Potential Energy             0.1926 Kcal/mole   (+/-   0.1089)
 Kinetic Energy               2.9682 Kcal/mole   (+/-   0.6531)
 Intermolecular               0.0294 Kcal/mole   (+/-   0.0791)
 Temperature                  165.96 Kelvin      (+/-    36.52)

 Instantaneous Values for Frame Saved at       700 Dynamics Steps

 Current Time                 0.7000 Picosecond
 Current Potential            0.3137 Kcal/mole
 Current Kinetic              1.7374 Kcal/mole
 Frame Number                     33
 Coordinate File            a.033

 Average Values for the Last   100 Out of      800 Dynamics Steps

 Simulation Time              0.8000 Picosecond
 Total Energy                 2.6496 Kcal/mole   (+/-   0.5088)
 Potential Energy             0.3263 Kcal/mole   (+/-   0.0747)
 Kinetic Energy               2.3233 Kcal/mole   (+/-   0.5106)
 Intermolecular               0.1330 Kcal/mole   (+/-   0.0240)
 Temperature                  129.90 Kelvin      (+/-    28.55)

 Instantaneous Values for Frame Saved at       800 Dynamics Steps

 Current Time                 0.8000 Picosecond
 Current Potential            0.4478 Kcal/mole
 Current Kinetic              2.1781 Kcal/mole
 Frame Number                     34
 Coordinate File            a.034

 Average Values for the Last   100 Out of      900 Dynamics Steps

 Simulation Time              0.9000 Picosecond
 Total Energy                 1.8465 Kcal/mole   (+/-   0.4609)
 Potential Energy             0.1910 Kcal/mole   (+/-   0.0950)
 Kinetic Energy               1.6555 Kcal/mole   (+/-   0.4082)
 Intermolecular               0.0111 Kcal/mole   (+/-   0.0468)
 Temperature                   92.56 Kelvin      (+/-    22.82)

 Instantaneous Values for Frame Saved at       900 Dynamics Steps

 Current Time                 0.9000 Picosecond
 Current Potential            0.0880 Kcal/mole
 Current Kinetic              1.1383 Kcal/mole
 Frame Number                     35
 Coordinate File            a.035

 Average Values for the Last   100 Out of     1000 Dynamics Steps

 Simulation Time              1.0000 Picosecond
 Total Energy                 2.2895 Kcal/mole   (+/-   0.6697)
 Potential Energy             0.2800 Kcal/mole   (+/-   0.1232)
 Kinetic Energy               2.0095 Kcal/mole   (+/-   0.6002)
 Intermolecular               0.0551 Kcal/mole   (+/-   0.0570)
 Temperature                  112.36 Kelvin      (+/-    33.56)

 Instantaneous Values for Frame Saved at      1000 Dynamics Steps

 Current Time                 1.0000 Picosecond
 Current Potential            0.4130 Kcal/mole
 Current Kinetic              3.0766 Kcal/mole
 Frame Number                     36
 Coordinate File            a.036

 Average Values for the Last   100 Out of     1100 Dynamics Steps

 Simulation Time              1.1000 Picosecond
 Total Energy                 1.6174 Kcal/mole   (+/-   0.3970)
 Potential Energy             0.2839 Kcal/mole   (+/-   0.0670)
 Kinetic Energy               1.3335 Kcal/mole   (+/-   0.3723)
 Intermolecular               0.0969 Kcal/mole   (+/-   0.0067)
 Temperature                   74.56 Kelvin      (+/-    20.81)

 Instantaneous Values for Frame Saved at      1100 Dynamics Steps

 Current Time                 1.1000 Picosecond
 Current Potential            0.2325 Kcal/mole
 Current Kinetic              0.9947 Kcal/mole
 Frame Number                     37
 Coordinate File            a.037

 Average Values for the Last   100 Out of     1200 Dynamics Steps

 Simulation Time              1.2000 Picosecond
 Total Energy                 1.2367 Kcal/mole   (+/-   0.3591)
 Potential Energy             0.2359 Kcal/mole   (+/-   0.0959)
 Kinetic Energy               1.0008 Kcal/mole   (+/-   0.3411)
 Intermolecular               0.0423 Kcal/mole   (+/-   0.0344)
 Temperature                   55.96 Kelvin      (+/-    19.07)

 Instantaneous Values for Frame Saved at      1200 Dynamics Steps

 Current Time                 1.2000 Picosecond
 Current Potential            0.0511 Kcal/mole
 Current Kinetic              0.4489 Kcal/mole
 Frame Number                     38
 Coordinate File            a.038

 Average Values for the Last   100 Out of     1300 Dynamics Steps

 Simulation Time              1.3000 Picosecond
 Total Energy                 0.6768 Kcal/mole   (+/-   0.2020)
 Potential Energy             0.1028 Kcal/mole   (+/-   0.0551)
 Kinetic Energy               0.5740 Kcal/mole   (+/-   0.1889)
 Intermolecular              -0.0381 Kcal/mole   (+/-   0.0068)
 Temperature                   32.09 Kelvin      (+/-    10.56)

 Instantaneous Values for Frame Saved at      1300 Dynamics Steps

 Current Time                 1.3000 Picosecond
 Current Potential            0.1594 Kcal/mole
 Current Kinetic              0.3314 Kcal/mole
 Frame Number                     39
 Coordinate File            a.039

 Average Values for the Last   100 Out of     1400 Dynamics Steps

 Simulation Time              1.4000 Picosecond
 Total Energy                 0.8125 Kcal/mole   (+/-   0.1925)
 Potential Energy             0.2132 Kcal/mole   (+/-   0.1167)
 Kinetic Energy               0.5993 Kcal/mole   (+/-   0.1767)
 Intermolecular              -0.0013 Kcal/mole   (+/-   0.0214)
 Temperature                   33.51 Kelvin      (+/-     9.88)

 Instantaneous Values for Frame Saved at      1400 Dynamics Steps

 Current Time                 1.4000 Picosecond
 Current Potential            0.2317 Kcal/mole
 Current Kinetic              0.6813 Kcal/mole
 Frame Number                     40
 Coordinate File            a.040

 Average Values for the Last   100 Out of     1500 Dynamics Steps

 Simulation Time              1.5000 Picosecond
 Total Energy                 0.7665 Kcal/mole   (+/-   0.2130)
 Potential Energy             0.2563 Kcal/mole   (+/-   0.0946)
 Kinetic Energy               0.5102 Kcal/mole   (+/-   0.1854)
 Intermolecular               0.0458 Kcal/mole   (+/-   0.0042)
 Temperature                   28.53 Kelvin      (+/-    10.37)

 Instantaneous Values for Frame Saved at      1500 Dynamics Steps

 Current Time                 1.5000 Picosecond
 Current Potential            0.1538 Kcal/mole
 Current Kinetic              0.4161 Kcal/mole
 Frame Number                     41
 Coordinate File            a.041

 Average Values for the Last   100 Out of     1600 Dynamics Steps

 Simulation Time              1.6000 Picosecond
 Total Energy                 0.5683 Kcal/mole   (+/-   0.1039)
 Potential Energy             0.1730 Kcal/mole   (+/-   0.0678)
 Kinetic Energy               0.3953 Kcal/mole   (+/-   0.0953)
 Intermolecular               0.0209 Kcal/mole   (+/-   0.0120)
 Temperature                   22.11 Kelvin      (+/-     5.33)

 Instantaneous Values for Frame Saved at      1600 Dynamics Steps

 Current Time                 1.6000 Picosecond
 Current Potential            0.1154 Kcal/mole
 Current Kinetic              0.3053 Kcal/mole
 Frame Number                     42
 Coordinate File            a.042

 Average Values for the Last   100 Out of     1700 Dynamics Steps

 Simulation Time              1.7000 Picosecond
 Total Energy                 0.4943 Kcal/mole   (+/-   0.1238)
 Potential Energy             0.1390 Kcal/mole   (+/-   0.0557)
 Kinetic Energy               0.3552 Kcal/mole   (+/-   0.1152)
 Intermolecular               0.0003 Kcal/mole   (+/-   0.0027)
 Temperature                   19.86 Kelvin      (+/-     6.44)

 Instantaneous Values for Frame Saved at      1700 Dynamics Steps

 Current Time                 1.7000 Picosecond
 Current Potential            0.1653 Kcal/mole
 Current Kinetic              0.5179 Kcal/mole
 Frame Number                     43
 Coordinate File            a.043

 Average Values for the Last   100 Out of     1800 Dynamics Steps

 Simulation Time              1.8000 Picosecond
 Total Energy                 0.3971 Kcal/mole   (+/-   0.0817)
 Potential Energy             0.1157 Kcal/mole   (+/-   0.0381)
 Kinetic Energy               0.2814 Kcal/mole   (+/-   0.0775)
 Intermolecular               0.0095 Kcal/mole   (+/-   0.0037)
 Temperature                   15.74 Kelvin      (+/-     4.33)

 Instantaneous Values for Frame Saved at      1800 Dynamics Steps

 Current Time                 1.8000 Picosecond
 Current Potential            0.1225 Kcal/mole
 Current Kinetic              0.2206 Kcal/mole
 Frame Number                     44
 Coordinate File            a.044

 Average Values for the Last   100 Out of     1900 Dynamics Steps

 Simulation Time              1.9000 Picosecond
 Total Energy                 0.2835 Kcal/mole   (+/-   0.0605)
 Potential Energy             0.0978 Kcal/mole   (+/-   0.0278)
 Kinetic Energy               0.1858 Kcal/mole   (+/-   0.0530)
 Intermolecular               0.0141 Kcal/mole   (+/-   0.0019)
 Temperature                   10.39 Kelvin      (+/-     2.97)

 Instantaneous Values for Frame Saved at      1900 Dynamics Steps

 Current Time                 1.9000 Picosecond
 Current Potential            0.0994 Kcal/mole
 Current Kinetic              0.2074 Kcal/mole
 Frame Number                     45
 Coordinate File            a.045

 Average Values for the Last   100 Out of     2000 Dynamics Steps

 Simulation Time              2.0000 Picosecond
 Total Energy                 0.2349 Kcal/mole   (+/-   0.0397)
 Potential Energy             0.0824 Kcal/mole   (+/-   0.0332)
 Kinetic Energy               0.1525 Kcal/mole   (+/-   0.0379)
 Intermolecular              -0.0010 Kcal/mole   (+/-   0.0074)
 Temperature                    8.53 Kelvin      (+/-     2.12)

 Instantaneous Values for Frame Saved at      2000 Dynamics Steps

 Current Time                 2.0000 Picosecond
 Current Potential            0.0669 Kcal/mole
 Current Kinetic              0.0966 Kcal/mole
 Frame Number                     46
 Coordinate File            a.046