 MCCCS Towhee - Version 6.2.15 (February 02 2011)
 Copyright (C) <2011> Marcus G. Martin
 Code Contributors for 2011: Marcus G. Martin;
 Copyright (C) <2010> Marcus G. Martin
 Code Contributors for 2010: Rene Haber; Andrej Lajovic; Marcus G. Martin; Loukas Peristeras;
 Copyright (C) <2009> Marcus G. Martin
 Code Contributors for 2009: Rene Haber; Marcus G. Martin; Loukas Peristeras;
 Copyright (C) <2008> Marcus G. Martin
 Code Contributors for 2008: Rene Haber; Iyad A. Hijazi; Marcus G. Martin; Loukas Peristeras; Craig Tenney;
 Copyright (C) <2007> Marcus G. Martin
 Code Contributors for 2007: Bernhard Eckl; Frank Heilmann; Jianhui Li; Marcus G. Martin; Craig M. Tenney; Ozgur Yazaydin
 Copyright (C) <2006> Marcus G. Martin
 Code Contributors for 2006: Alan A. Chen; Arben Jusufi; Christian D. Lorenz; Marcus G. Martin; Jeffrey J. Potoff; Vincent K. Shen; Matthew A. Wyczalkowski; Ozgur Yazaydin
 Copyright (C) <2005> Marcus G. Martin
 Code Contributors for 2005: Marcus G. Martin; Alan A. Chen; Christian D. Lorenz; Matthew A. Wyczalkowski
 Copyright (C) <2004> Marcus G. Martin
 Code Contributors for 2004: Marcus G. Martin; Christian D. Lorenz; Peter A. Schultz; Aidan P. Thompson; Jeffrey J. Potoff; Steve R. Lustig; Paul S. Crozier; Nicholas du Preez
 Copyright (C) <2003> Marcus G. Martin
 Code Contributors for 2003: Marcus G. Martin; Christian D. Lorenz; David B. Ritch; Michael L. Greenfield; Yogesh Srivastava; Evangelos A Coutsias
 Copyright (C) <2002> Marcus G. Martin
 Code Contributors for 2002: Marcus G. Martin; Christian D. Lorenz; Aidan P. Thompson; Allen G. Sault
 Copyright (C) <2000-2001> Marcus G. Martin
 Copyright (C) <1999> J. Ilja Siepmann and Marcus G. Martin
 Code Contributors for 1999: J. Ilja Siepmann; Marcus G. Martin; Bin Chen; Collin D. Wick; John Stubbs

 Direct comments about this code to Marcus G. Martin (marcus_martin@users.sourceforge.net)
 See the MCCCS Towhee web site for more information and the users manual.
 http://towhee.sourceforge.net

 We would like to thank the following agencies for providing funding used to develop MCCCS Towhee
 -Department of Energy Industrial Technologies Program (MGM)
 -National Science Foundation (JIS)
 -Department of Energy Computational Science Graduate Fellowship (MGM,CDW)

 This program is free software; you can redistribute it and/or modify
 it under the terms of the GNU General Public License as published by
 the Free Software Foundation; either version 2 of the License, or
 (at your option) any later version.
 This program is distributed in the hope that it will be useful,
 but WITHOUT ANY WARRANTY; without even the implied warranty of
 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
 GNU General Public License for more details.

 You should have received a copy of the GNU General Public License
 along with this program; if not, write to the Free Software
 Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA

 Reading from towhee_input file: towhee_input                                                                                        
 in directory: current directory
 inputformat: Towhee         
 random_luxlevel:            3
 random_allow_restart:  T
 ensemble: nvt                           
 temperature:  300.000    
 nmolty:            1
 nmolectyp:            2
 numboxes:            1
 stepstyle: cycles  
 nstep:          100
 printfreq:           10
 blocksize:           20
 moviefreq:       100000
 backupfreq:        10000
 runoutput: full                
Full output of updates and block averages
 pdb_output_freq:       100000
 pressurefreq:     20000000
 trmaxdispfreq:          100
 volmaxdispfreq:     10000000
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
/towheebase/ForceFields/towhee_ff_UFF                                                               
 classical_potential: UFF 12-6                      
 READCLASSICAL: pot_num:     3 potential name: UFF 12-6                      
 classical_mixrule: Geometric                     
 lshift:  F
 ltailc:  F
 rmin:  1.00000    
 rcut:  14.0000    
 rcutin:  10.0000    
 electrostatic_form: none                                              
 Setting up force field parameters from files
 opening forcefield file:    1
 Geometric Mixing rules
 Geometric mean of all nonbond coefficients
default max_bond_length:  3.00
 No solvation model used
 linit:  T
 initboxtype: dimensions          
initstyle Box:    1
 coords              
Box:  1 initlattice: none                
Box:  1 initmol:         2
Box:  1 inix,iniy,iniz:         2          1          1
Box idim hmatrix:    1 1   30.00000    0.00000    0.00000
Box idim hmatrix:    1 2    0.00000   30.00000    0.00000
Box idim hmatrix:    1 3    0.00000    0.00000   30.00000
 pm1boxcbswap:  0.00000    
 pm1cbswmt:  1.00000    
 pmavb1:  0.00000    
 pmavb1in: 0.500000    
 pmavb1mt:  1.00000    
moltyp:  1 pmavb1ct: 1.000000
 avb1rad:  8.00000    
 pmavb2:  0.00000    
 pmavb2in: 0.500000    
 pmavb2mt:  1.00000    
moltyp:  1 pmavb2ct: 1.000000
 avb2rad:  8.00000    
 pmavb3:  0.00000    
 pmavb3mt:  1.00000    
moltyp:  1 pmavb3ct: 1.000000
 avb3rad:  8.00000    
 pmcb:  0.00000    
 pmcbmt:  1.00000    
 pmall:  0.00000    
 pmback:  0.00000    
 pmbkmt:  1.00000    
 pmpivot:  0.00000    
 pmpivmt:  1.00000    
 pmconrot:  0.00000    
 pmcrmt:  1.00000    
 pmcrback:  0.00000    
 pmcrbmt:  1.00000    
 pmplane:  0.00000    
 pmplanebox:  1.00000    
 planewidth:  3.00000    
 pmrow:  0.00000    
 pmrowbox:  1.00000    
 rowwidth:  3.00000    
 pmtraat:  1.00000    
 pmtamt:  1.00000    
 rmtraa: 0.500000    
 tatraa: 0.500000    
 pmtracm: 0.670000    
 pmtcmt:  1.00000    
 rmtrac: 0.500000    
 tatrac: 0.500000    
 pmrotate:  1.00000    
 pmromt:  1.00000    
 rmrot: 0.500000E-01
 tarot: 0.500000    
cbmc_formulation: Martin and Frischknecht 2006                                
 Coupled to pre-nonbond formulation from
 M.G. Martin; A.L. Frischknecht; Mol. Phys. 104 2439-2456 (2006)
cbmc_setting_style: Martin and Frischknecht       
 input_style: basic connectivity map                            
 nunit:           12
 nmaxcbmc:           12
 lpdbnames:  F
   using the UFF        force field
 charge_assignment: manual                        
   Building the input file for molecule type:     1
unit:    1 name:C_R        charge:   0.00000
unit:    2 name:H_         charge:   0.00000
unit:    3 name:C_R        charge:   0.00000
unit:    4 name:H_         charge:   0.00000
unit:    5 name:C_R        charge:   0.00000
unit:    6 name:H_         charge:   0.00000
unit:    7 name:C_R        charge:   0.00000
unit:    8 name:H_         charge:   0.00000
unit:    9 name:C_R        charge:   0.00000
unit:   10 name:H_         charge:   0.00000
unit:   11 name:C_R        charge:   0.00000
unit:   12 name:H_         charge:   0.00000
 Verifying input structures are consistent
Determining CBMC bond distributions
Determining Autofit Gaussian bend A parameters
Determining Autofit Gaussian bend B parameters
Determining Autofit Gaussian dihedral parameters
 Determining cyclic subunits for molecule type          1
Default total charge on molecule   1 is   0.00000
Total charge in the simulation system:   0.00000
Bond Types
Type:      9 Style: Standard Harmonic Length: 1.0814 Constant:   179869.9
Type:    989 Style: Standard Harmonic Length: 1.3793 Constant:   232815.7
Angle Types
Type:    7 Style: UFF Three Term Fourier Expansion
           Angle: 120.000 C0:      0.500 C1:      0.667 C2:      0.333
           Molecule:   1 Atoms:    1    3    4 K:  57657.568
           Molecule:   1 Atoms:    1    3    5 K: 112013.508
           Molecule:   1 Atoms:    1   11    9 K: 112013.508
           Molecule:   1 Atoms:    1   11   12 K:  57657.568
           Molecule:   1 Atoms:    2    1    3 K:  57657.568
           Molecule:   1 Atoms:    2    1   11 K:  57657.568
           Molecule:   1 Atoms:    3    1    2 K:  57657.568
           Molecule:   1 Atoms:    3    1   11 K: 112013.508
           Molecule:   1 Atoms:    3    5    6 K:  57657.568
           Molecule:   1 Atoms:    3    5    7 K: 112013.508
           Molecule:   1 Atoms:    4    3    1 K:  57657.568
           Molecule:   1 Atoms:    4    3    5 K:  57657.568
           Molecule:   1 Atoms:    5    3    1 K: 112013.508
           Molecule:   1 Atoms:    5    3    4 K:  57657.568
           Molecule:   1 Atoms:    5    7    8 K:  57657.568
           Molecule:   1 Atoms:    5    7    9 K: 112013.508
           Molecule:   1 Atoms:    6    5    3 K:  57657.568
           Molecule:   1 Atoms:    6    5    7 K:  57657.568
           Molecule:   1 Atoms:    7    5    3 K: 112013.508
           Molecule:   1 Atoms:    7    5    6 K:  57657.568
           Molecule:   1 Atoms:    7    9   10 K:  57657.568
           Molecule:   1 Atoms:    7    9   11 K: 112013.508
           Molecule:   1 Atoms:    8    7    5 K:  57657.568
           Molecule:   1 Atoms:    8    7    9 K:  57657.568
           Molecule:   1 Atoms:    9    7    5 K: 112013.508
           Molecule:   1 Atoms:    9    7    8 K:  57657.568
           Molecule:   1 Atoms:    9   11    1 K: 112013.508
           Molecule:   1 Atoms:    9   11   12 K:  57657.568
           Molecule:   1 Atoms:   10    9    7 K:  57657.568
           Molecule:   1 Atoms:   10    9   11 K:  57657.568
           Molecule:   1 Atoms:   11    1    2 K:  57657.568
           Molecule:   1 Atoms:   11    1    3 K: 112013.508
           Molecule:   1 Atoms:   11    9    7 K: 112013.508
           Molecule:   1 Atoms:   11    9   10 K:  57657.568
           Molecule:   1 Atoms:   12   11    1 K:  57657.568
           Molecule:   1 Atoms:   12   11    9 K:  57657.568
Torsion Types
Type:   52 Style: UFF K[1 - Cn Cos(n phi)]
           K:   6780.452 Cn:     1.000 n:  2.00
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Improper Torsion Types
Type:   2 Style: UFF OOP  C0:    1.0000 C1:   -1.0000 C2:    0.0000 K: 1006.4332
 Canonical ensemble
 3-dimensional periodic box
 Additional Center-of-Mass cutoff
 Dual Cutoff Configurational-bias Monte Carlo
 Coupled-decoupled Configurational-bias MC

Molecular mass for molecule type     1 is    78.1134 g/mol
 Calling initconf
 RANLUX LUXURY LEVEL SET BY RLUXGO : 3     P= 223
 RANLUX INITIALIZED BY RLUXGO FROM SEEDS     1302002           0           0
 Testing random number generator
    0.354084  0.719681  0.403250  0.706761  0.174308
Box idim hinverse:    1 1    0.03333    0.00000    0.00000
Box idim hinverse:    1 2    0.00000    0.03333    0.00000
Box idim hinverse:    1 3    0.00000    0.00000    0.03333
 Finished initconf
Energies exclusively from internal potentials
Nonbonded Force Field
UFF 12-6 potential
u(r) = 4*epsilon[(sigma/r)^12 - (sigma/r)^6] - shift
Num. Atom(i)    Num. Atom(j)      sigma epsilon   shift  1-4sig  1-4eps       Z
   1 H_            1 H_           2.571  22.142   0.000   2.571  22.142   0.712
   1 H_            9 C_R          2.970  34.204   0.000   2.970  34.204   0.000
   9 C_R           9 C_R          3.431  52.838   0.000   3.431  52.838   1.912
Atom              r    theta        x        D     zeta        Z      chi        V
H_           0.3540 180.0000   2.8860   0.0440  12.0000   0.7120   4.5280   0.0000
C_R          0.7290 120.0000   3.8510   0.1050  12.7300   1.9120   5.3430   2.0000

Number of MC cycles:                  100
Number of molecules:                    2
Temperature [K]:       300.00000

Initial Energies for Box     1
Total molecules in this box          2
Molecules of type   1 :          2
 total vibration         1076.513 [K]         2.13926 [kcal/mol]
    regular              1076.513 [K]         2.13926 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle                0.000 [K]         0.00000 [kcal/mol]
    regular                 0.000 [K]         0.00000 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion           9860.092 [K]        19.59413 [kcal/mol]
    regular              9859.607 [K]        19.59317 [kcal/mol]
    improper                0.484 [K]         0.00096 [kcal/mol]
 total nonbond          -2872.139 [K]        -5.70756 [kcal/mol]
    intramolecular       -320.462 [K]        -0.63683 [kcal/mol]
    2-body nonbond      -2551.677 [K]        -5.07073 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical              8064.4656 [K]            16.025834 [kcal/mol]
 initial virial pressure in box  1 =         306.81

 +++++ start of markov chain +++++

Cycle      Box   Energy [K]  Volume [A^3] Press. [kPa] Molecules
        10 B: 1  0.8167E+04  0.2700E+05        306.8     2
        20 B: 1  0.9035E+04  0.2700E+05        306.8     2
Block Averages (BA) for block     1
BA Box: 1 Volume [A^3] 0.27000000E+05
BA Box: 1 V^2 [A^6] 0.72900000E+09
BA Box: 1 Specific density [g/ml] 0.96083270E-02
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.81584481E+04
BA Box: 1 Inter vdw       -.25568721E+04
BA Box: 1 Angle           0.10129439E+02
BA Box: 1 Torsion         0.99633579E+04
BA Box: 1 Intra vdw       -.32061708E+03
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.10624499E+04
BA Box: 1 Coulomb         0.00000000E+00
BA Box: 1 Tail vdw        0.00000000E+00
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 Number density [nm-3] Type   1 0.74074074E-01
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        1.51032
        30 B: 1  0.8901E+04  0.2700E+05        306.8     2
        40 B: 1  0.8940E+04  0.2700E+05        306.8     2
Block Averages (BA) for block     2
BA Box: 1 Volume [A^3] 0.27000000E+05
BA Box: 1 V^2 [A^6] 0.72900000E+09
BA Box: 1 Specific density [g/ml] 0.96083270E-02
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.90189660E+04
BA Box: 1 Inter vdw       -.25704119E+04
BA Box: 1 Angle           0.19187868E+03
BA Box: 1 Torsion         0.10328848E+05
BA Box: 1 Intra vdw       -.32194241E+03
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.13905934E+04
BA Box: 1 Coulomb         0.00000000E+00
BA Box: 1 Tail vdw        0.00000000E+00
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 Number density [nm-3] Type   1 0.74074074E-01
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        1.50994
        50 B: 1  0.1070E+05  0.2700E+05        306.8     2
        60 B: 1  0.1057E+05  0.2700E+05        306.8     2
Block Averages (BA) for block     3
BA Box: 1 Volume [A^3] 0.27000000E+05
BA Box: 1 V^2 [A^6] 0.72900000E+09
BA Box: 1 Specific density [g/ml] 0.96083270E-02
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.10474582E+05
BA Box: 1 Inter vdw       -.25458060E+04
BA Box: 1 Angle           0.55817426E+03
BA Box: 1 Torsion         0.10314187E+05
BA Box: 1 Intra vdw       -.31789463E+03
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.24659215E+04
BA Box: 1 Coulomb         0.00000000E+00
BA Box: 1 Tail vdw        0.00000000E+00
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 Number density [nm-3] Type   1 0.74074074E-01
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        1.51031
        70 B: 1  0.1007E+05  0.2700E+05        306.8     2
        80 B: 1  0.1007E+05  0.2700E+05        306.8     2
Block Averages (BA) for block     4
BA Box: 1 Volume [A^3] 0.27000000E+05
BA Box: 1 V^2 [A^6] 0.72900000E+09
BA Box: 1 Specific density [g/ml] 0.96083270E-02
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.10197973E+05
BA Box: 1 Inter vdw       -.25433069E+04
BA Box: 1 Angle           0.79518229E+03
BA Box: 1 Torsion         0.10006584E+05
BA Box: 1 Intra vdw       -.31745688E+03
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.22569701E+04
BA Box: 1 Coulomb         0.00000000E+00
BA Box: 1 Tail vdw        0.00000000E+00
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 Number density [nm-3] Type   1 0.74074074E-01
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        1.51192
        90 B: 1  0.1074E+05  0.2700E+05        306.8     2
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate Atom           200.        23.   0.115000
       100 B: 1  0.1072E+05  0.2700E+05        306.8     2
Block Averages (BA) for block     5
BA Box: 1 Volume [A^3] 0.27000000E+05
BA Box: 1 V^2 [A^6] 0.72900000E+09
BA Box: 1 Specific density [g/ml] 0.96083270E-02
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.10599030E+05
BA Box: 1 Inter vdw       -.25296337E+04
BA Box: 1 Angle           0.83744988E+03
BA Box: 1 Torsion         0.10411655E+05
BA Box: 1 Intra vdw       -.31800508E+03
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.21975640E+04
BA Box: 1 Coulomb         0.00000000E+00
BA Box: 1 Tail vdw        0.00000000E+00
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 Number density [nm-3] Type   1 0.74074074E-01
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        1.51174

 +++++ end of markov chain +++++

 Final hmatrix (general box dimensions) 
Box:     1
  hmatrix(1,x)      30.00000       0.00000       0.00000
  hmatrix(2,x)       0.00000      30.00000       0.00000
  hmatrix(3,x)       0.00000       0.00000      30.00000

* Atom Translation Moves *
Molecule:  1 Box: 1 Attempts:            200. Accepted:             23. Accepted:  11.500 %

Final Energies for Box     1
Total molecules in this box          2
Molecules of type   1 :          2
 total vibration         2209.561 [K]         4.39088 [kcal/mol]
    regular              2209.561 [K]         4.39088 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle              835.109 [K]         1.65954 [kcal/mol]
    regular               835.109 [K]         1.65954 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion          10522.091 [K]        20.90967 [kcal/mol]
    regular             10437.871 [K]        20.74230 [kcal/mol]
    improper               84.220 [K]         0.16736 [kcal/mol]
 total nonbond          -2844.710 [K]        -5.65305 [kcal/mol]
    intramolecular       -318.165 [K]        -0.63226 [kcal/mol]
    2-body nonbond      -2526.545 [K]        -5.02079 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical             10722.0521 [K]            21.307032 [kcal/mol]
Averages               Units Type       Box  1
 Volume                 nm^3       0.27000E+02
 Volume^2               nm^6       0.72900E+03
 Molecule Number                1        2.000
 Molar Volume         ml/mol       0.81298E+04
 Specific Density       g/ml        0.00960833
 Number Density         nm-3    1      0.07407
 Mole Fraction                  1    1.0000000
 Radius of Gyration        A    1    1.5108464
 Ideal Pressure          kPa       0.30690E+03
 Ideal p_i <N/V>kT       kPa    1  0.30690E+03
 Total Classical           K        0.9690E+04
 Inter vdw                 K       -0.2549E+04
 Angle                     K        0.4786E+03
 Torsion                   K        0.1020E+05
 Intra vdw                 K       -0.3192E+03
 External Field            K        0.0000E+00
 Vibration                 K        0.1875E+04
 Coulomb                   K        0.0000E+00
 Tail vdw                  K        0.0000E+00
 Solvation                 K        0.0000E+00
 G: Sum{<u_i><N_i>}   kJ/mol        0.0000E+00
 U                    kJ/mol        0.8056E+02
 C_v: T^2<H^2>-<H>^2 J/K mol        0.8860E+02

Block Averages (  5 blocks) Units Type Box Average      Standard Deviation
 Specific Density            g/ml        1  0.96083E-02  0.00000E+00
 Total Classical                K        1  0.96898E+04  0.94825E+03
 Inter vdw                      K        1 -0.25492E+04  0.13696E+02
 Angle                          K        1  0.47856E+03  0.32772E+03
 Torsion                        K        1  0.10205E+05  0.18315E+03
 Intra vdw                      K        1 -0.31918E+03  0.17719E+01
 External Field                 K        1  0.00000E+00  0.00000E+00
 Vibration                      K        1  0.18747E+04  0.54663E+03
 Coulomb                        K        1  0.00000E+00  0.00000E+00
 Tail vdw                       K        1  0.00000E+00  0.00000E+00
 Solvation                      K        1  0.00000E+00  0.00000E+00
 Number Density              nm-3    1   1  0.74074E-01  0.00000E+00
 Mole Fraction                       1   1    1.0000000    0.0000000
 Molarity                       M    1   1  0.12305E+00  0.00000E+00
 Radius of Gyration             A    1   1      1.51085      0.00082

 -----block averages ------
Box:    1
Block Energy         Density        Virial Press.  Mol fracs
    1 0.81584481E+04 0.96083270E-02 0.00000000E+00 1.00000000
    2 0.90189660E+04 0.96083270E-02 0.00000000E+00 1.00000000
    3 0.10474582E+05 0.96083270E-02 0.00000000E+00 1.00000000
    4 0.10197973E+05 0.96083270E-02 0.00000000E+00 1.00000000
    5 0.10599030E+05 0.96083270E-02 0.00000000E+00 1.00000000
