 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:            1
 numboxes:            1
 stepstyle: cycles  
 nstep:           10
 printfreq:            1
 blocksize:            2
 moviefreq:       100000
 backupfreq:         1000
 runoutput: full                
Full output of updates and block averages
 pdb_output_freq:           10
 pressurefreq:           20
 trmaxdispfreq:         1000
 volmaxdispfreq:         1000
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
/towheebase/ForceFields/towhee_ff_Fris2003                                                          
 classical_potential: 12-9-6                        
 READCLASSICAL: pot_num:     7 potential name: 12-9-6                        
 classical_mixrule: Explicit                      
 lshift:  T
 ltailc:  F
 rmin:  1.00000    
 rcut:  10.0000    
 rcutin:  10.0000    
 electrostatic_form: none                                              
 Setting up force field parameters from files
 opening forcefield file:    1
 Explicit declaration of Cross Terms
 Please check the forcefield file carefully
default max_bond_length:  3.00
 nfield:            4
Field:     1 fieldtype: Hard Wall           
 hrdbox:            1
 hrdxyz: z          
 hrdcen:  0.00000    
 hrdrad:  6.00000    
 hrd_repulsion_style: centers    
 Centers of all atoms are excluded from the hard wall
 hrd_energy_type: infinite   
 Infinitely high energy inside of wall
Field:     2 fieldtype: LJ 9-3 Wall         
 ljfbox:            1
 ljfxyz: z          
 ljfcen:  6.00000    
 ljfdir:            1
 ljfcut:  12.0000    
 ljfshift:  T
 ljfrho: 0.278265E-01
 ljfntypes:            3
type:   1 ljfname:Si        
type:   1 ljfsig:   3.32700
type:   1 ljfeps:  60.38599
type:   2 ljfname:CH3       
type:   2 ljfsig:   3.38000
type:   2 ljfeps:  62.90208
type:   3 ljfname:O         
type:   3 ljfsig:   2.78700
type:   3 ljfeps:  62.39886
Field:     3 fieldtype: LJ 9-3 Wall         
 ljfbox:            1
 ljfxyz: z          
 ljfcen:  30.0000    
 ljfdir:           -1
 ljfcut:  12.0000    
 ljfshift:  T
 ljfrho: 0.278265E-01
 ljfntypes:            3
type:   1 ljfname:Si        
type:   1 ljfsig:   3.32700
type:   1 ljfeps:  60.38599
type:   2 ljfname:CH3       
type:   2 ljfsig:   3.38000
type:   2 ljfeps:  62.90208
type:   3 ljfname:O         
type:   3 ljfsig:   2.78700
type:   3 ljfeps:  62.39886
Field:     4 fieldtype: Hooper Umbrella     
 umbbox:            1
 umbxyz: z          
 umbcenter:  18.0000    
 umba: -176.126    
 No solvation model used
 linit:  T
 initboxtype: dimensions          
initstyle Box:    1
 full cbmc           
Box:  1 initlattice: simple cubic        
Box:  1 initmol:         1
Box:  1 inix,iniy,iniz:         1          1          1
Box idim hmatrix:    1 1   36.00000    0.00000    0.00000
Box idim hmatrix:    1 2    0.00000   36.00000    0.00000
Box idim hmatrix:    1 3    0.00000    0.00000   36.00000
 pm1boxcbswap:  0.00000    
 pm1cbswmt:  1.00000    
 pmavb1:  0.00000    
 pmavb1in: 0.500000    
 pmavb1mt:  1.00000    
moltyp:  1 pmavb1ct: 1.000000
 avb1rad:  5.00000    
 pmavb2:  0.00000    
 pmavb2in: 0.500000    
 pmavb2mt:  1.00000    
moltyp:  1 pmavb2ct: 1.000000
 avb2rad:  5.00000    
 pmavb3:  0.00000    
 pmavb3mt:  1.00000    
moltyp:  1 pmavb3ct: 1.000000
 avb3rad:  5.00000    
 pmcb: 0.400000    
 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: 0.500000    
 pmtamt:  1.00000    
 rmtraa: 0.500000    
 tatraa: 0.500000    
 pmtracm: 0.700000    
 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 Siepmann 1999 + Martin and Thompson 2004         
 Original Coupled-Decoupled formulation from
 M.G. Martin; J.I. Siepmann; J. Phys. Chem. B103 2977-2980 (1999)
 with a decoupled bond length selection from
 M.G. Martin; A.P. Thompson; Fluid Phase Equilib. 217 105-110 (2004)
cbmc_setting_style: default ideal                 
 input_style: basic connectivity map                            
 nunit:           13
 nmaxcbmc:           13
 lpdbnames:  F
   using the Fris2003   force field
 charge_assignment: manual                        
   Building the input file for molecule type:     1
unit:    1 name:CH3        charge:   0.00000
unit:    2 name:Si         charge:   0.00000
unit:    3 name:O          charge:   0.00000
unit:    4 name:CH3        charge:   0.00000
unit:    5 name:CH3        charge:   0.00000
unit:    6 name:Si         charge:   0.00000
unit:    7 name:CH3        charge:   0.00000
unit:    8 name:CH3        charge:   0.00000
unit:    9 name:O          charge:   0.00000
unit:   10 name:Si         charge:   0.00000
unit:   11 name:CH3        charge:   0.00000
unit:   12 name:CH3        charge:   0.00000
unit:   13 name:CH3        charge:   0.00000
 Verifying input structures are consistent
Determining CBMC bond distributions
 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:      1 Style: Standard Harmonic Length: 1.6400 Constant:   176186.2
Type:      2 Style: Standard Harmonic Length: 1.9000 Constant:    95435.0
Angle Types
Type:   1 Style: Standard Harmonic  Angle:    146.460 Constant:     7115.5
Type:   2 Style: Standard Harmonic  Angle:    107.820 Constant:    47554.0
Type:   3 Style: Standard Harmonic  Angle:    109.240 Constant:    25145.7
Type:   4 Style: Standard Harmonic  Angle:    110.690 Constant:    25145.7
Torsion Types
Type:   1 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:     113.2 m:1.0 d: 0.0000000
Type:   2 Style: Amber/Charmm/Gromos Cosine Series n:   1
          Index  1    k:       5.0 m:3.0 d: 0.0000000
Improper Torsion Types
   No Improper Types
 Canonical ensemble
 3-dimensional periodic box
 Additional Center-of-Mass cutoff
 Dual Cutoff Configurational-bias Monte Carlo
 Coupled-decoupled Configurational-bias MC
 External fields specified

Molecular mass for molecule type     1 is   239.2216 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    0.02778    0.00000    0.00000
Box idim hinverse:    1 2    0.00000    0.02778    0.00000
Box idim hinverse:    1 3    0.00000    0.00000    0.02778
INITCONF: building template for molecule type:    1
Initial Structure Growth Trial:    1
 Finished initconf
Energies exclusively from internal potentials
Nonbonded Force Field
12-9-6 potential
    with a shift to zero at the cut-off
u(r) = nbcoeff(1)/r^12 + nbcoeff(2)/r^9 + nbcoeff(3)/r^6 - shift
Num. Atom(i)    Num. Atom(j)     nbcoeff(1)  nbcoeff(2)  nbcoeff(3)       shift
   1 Si            1 Si         0.00000E+00 0.64889E+08 -.12328E+07 -.11679E+01
   1 Si            2 O          0.00000E+00 0.17777E+08 -.43598E+06 -.41821E+00
   1 Si            3 CH3        0.32006E+10 0.00000E+00 -.10140E+07 -.10108E+01
   2 O             2 O          0.00000E+00 0.37368E+07 -.15597E+06 -.15224E+00
   2 O             3 CH3        0.55806E+09 0.00000E+00 -.37427E+06 -.37371E+00
   3 CH3           3 CH3        0.28380E+10 0.00000E+00 -.10538E+07 -.10510E+01

Number of MC cycles:                   10
Number of molecules:                    1
Temperature [K]:       300.00000

Initial Energies for Box     1
Total molecules in this box          1
Molecules of type   1 :          1
 total vibration         1375.506 [K]         2.73343 [kcal/mol]
    regular              1375.506 [K]         2.73343 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle             2567.067 [K]         5.10132 [kcal/mol]
    regular              2567.067 [K]         5.10132 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion            139.532 [K]         0.27728 [kcal/mol]
    regular               139.532 [K]         0.27728 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond           -343.809 [K]        -0.68322 [kcal/mol]
    intramolecular       -343.809 [K]        -0.68322 [kcal/mol]
    2-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
 external field           -27.370 [K]        -0.05439 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical              3710.9267 [K]             7.374412 [kcal/mol]
 initial virial pressure in box  1 =          88.78

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

Cycle      Box   Energy [K]  Volume [A^3] Press. [kPa] Molecules
         1 B: 1  0.3632E+04  0.4666E+05         88.8     1
         2 B: 1  0.3633E+04  0.4666E+05         88.8     1
Block Averages (BA) for block     1
BA Box: 1 Volume [A^3] 0.46656000E+05
BA Box: 1 V^2 [A^6] 0.21767823E+10
BA Box: 1 Specific density [g/ml] 0.85142989E-02
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.36325861E+04
BA Box: 1 Inter vdw       0.00000000E+00
BA Box: 1 Angle           0.28649402E+04
BA Box: 1 Torsion         0.24365586E+03
BA Box: 1 Intra vdw       -.10097201E+04
BA Box: 1 External Field  -.27143284E+02
BA Box: 1 Vibration       0.15608535E+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 0.21433471E-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        2.83161
         3 B: 1  0.3632E+04  0.4666E+05         88.8     1
         4 B: 1  0.3635E+04  0.4666E+05         88.8     1
Block Averages (BA) for block     2
BA Box: 1 Volume [A^3] 0.46656000E+05
BA Box: 1 V^2 [A^6] 0.21767823E+10
BA Box: 1 Specific density [g/ml] 0.85142989E-02
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.36336609E+04
BA Box: 1 Inter vdw       0.00000000E+00
BA Box: 1 Angle           0.28649402E+04
BA Box: 1 Torsion         0.24365586E+03
BA Box: 1 Intra vdw       -.10097201E+04
BA Box: 1 External Field  -.26068490E+02
BA Box: 1 Vibration       0.15608535E+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 0.21433471E-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        2.83161
         5 B: 1  0.3633E+04  0.4666E+05         88.8     1
         6 B: 1  0.3633E+04  0.4666E+05         88.8     1
Block Averages (BA) for block     3
BA Box: 1 Volume [A^3] 0.46656000E+05
BA Box: 1 V^2 [A^6] 0.21767823E+10
BA Box: 1 Specific density [g/ml] 0.85142989E-02
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.36334578E+04
BA Box: 1 Inter vdw       0.00000000E+00
BA Box: 1 Angle           0.28649402E+04
BA Box: 1 Torsion         0.24365586E+03
BA Box: 1 Intra vdw       -.10097201E+04
BA Box: 1 External Field  -.26271648E+02
BA Box: 1 Vibration       0.15608535E+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 0.21433471E-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        2.83161
         7 B: 1  0.3633E+04  0.4666E+05         88.8     1
         8 B: 1  0.3633E+04  0.4666E+05         88.8     1
Block Averages (BA) for block     4
BA Box: 1 Volume [A^3] 0.46656000E+05
BA Box: 1 V^2 [A^6] 0.21767823E+10
BA Box: 1 Specific density [g/ml] 0.85142989E-02
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.36330681E+04
BA Box: 1 Inter vdw       0.00000000E+00
BA Box: 1 Angle           0.28649402E+04
BA Box: 1 Torsion         0.24365586E+03
BA Box: 1 Intra vdw       -.10097201E+04
BA Box: 1 External Field  -.26661351E+02
BA Box: 1 Vibration       0.15608535E+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 0.21433471E-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        2.83161
         9 B: 1  0.3633E+04  0.4666E+05         88.8     1
        10 B: 1  0.3633E+04  0.4666E+05         88.8     1
Block Averages (BA) for block     5
BA Box: 1 Volume [A^3] 0.46656000E+05
BA Box: 1 V^2 [A^6] 0.21767823E+10
BA Box: 1 Specific density [g/ml] 0.85142989E-02
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.36334221E+04
BA Box: 1 Inter vdw       0.00000000E+00
BA Box: 1 Angle           0.28649402E+04
BA Box: 1 Torsion         0.24365586E+03
BA Box: 1 Intra vdw       -.10097201E+04
BA Box: 1 External Field  -.26307349E+02
BA Box: 1 Vibration       0.15608535E+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 0.21433471E-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        2.83161

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

 Final hmatrix (general box dimensions) 
Box:     1
  hmatrix(1,x)      36.00000       0.00000       0.00000
  hmatrix(2,x)       0.00000      36.00000       0.00000
  hmatrix(3,x)       0.00000       0.00000      36.00000

* Configurational-Bias REGROWTH Moves *
 Molecule type:    1 Box:    1
     Length  Attempts  Regrown  Accepted  %Regrown   %Accep.
        4         2         2         1    100.00     50.00
       12         1         1         0    100.00      0.00

* COM Translation Moves *
Molecule:  1 Box: 1 Attempts:              4. Accepted:              4. Accepted: 100.000 %

* Rotation Moves *
Molecule:  1 Box: 1 Attempts:              3. Accepted:              3. Accepted: 100.000 %

Final Energies for Box     1
Total molecules in this box          1
Molecules of type   1 :          1
 total vibration         1560.853 [K]         3.10175 [kcal/mol]
    regular              1560.853 [K]         3.10175 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle             2864.940 [K]         5.69325 [kcal/mol]
    regular              2864.940 [K]         5.69325 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion            243.656 [K]         0.48420 [kcal/mol]
    regular               243.656 [K]         0.48420 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond          -1009.720 [K]        -2.00653 [kcal/mol]
    intramolecular      -1009.720 [K]        -2.00653 [kcal/mol]
    2-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
 external field           -26.307 [K]        -0.05228 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical              3633.4221 [K]             7.220394 [kcal/mol]
Averages               Units Type       Box  1
 Volume                 nm^3       0.46656E+02
 Volume^2               nm^6       0.21768E+04
 Molecule Number                1        1.000
 Molar Volume         ml/mol       0.28096E+05
 Specific Density       g/ml        0.00851430
 Number Density         nm-3    1      0.02143
 Mole Fraction                  1    1.0000000
 Radius of Gyration        A    1    2.8316093
 Ideal Pressure          kPa       0.88803E+02
 Ideal p_i <N/V>kT       kPa    1  0.88803E+02
 Total Classical           K        0.3633E+04
 Inter vdw                 K        0.0000E+00
 Angle                     K        0.2865E+04
 Torsion                   K        0.2437E+03
 Intra vdw                 K       -0.1010E+04
 External Field            K       -0.2649E+02
 Vibration                 K        0.1561E+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        0.3021E+02
 C_v: T^2<H^2>-<H>^2 J/K mol        0.4822E-04

Block Averages (  5 blocks) Units Type Box Average      Standard Deviation
 Specific Density            g/ml        1  0.85143E-02  0.00000E+00
 Total Classical                K        1  0.36332E+04  0.37811E+00
 Inter vdw                      K        1  0.00000E+00  0.00000E+00
 Angle                          K        1  0.28649E+04  0.00000E+00
 Torsion                        K        1  0.24366E+03  0.00000E+00
 Intra vdw                      K        1 -0.10097E+04  0.00000E+00
 External Field                 K        1 -0.26490E+02  0.37811E+00
 Vibration                      K        1  0.15609E+04  0.00000E+00
 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  0.21433E-01  0.00000E+00
 Mole Fraction                       1   1    1.0000000    0.0000000
 Molarity                       M    1   1  0.35604E-01  0.00000E+00
 Radius of Gyration             A    1   1      2.83161      0.00000

 -----block averages ------
Box:    1
Block Energy         Density        Virial Press.  Mol fracs
    1 0.36325861E+04 0.85142989E-02 0.00000000E+00 1.00000000
    2 0.36336609E+04 0.85142989E-02 0.00000000E+00 1.00000000
    3 0.36334578E+04 0.85142989E-02 0.00000000E+00 1.00000000
    4 0.36330681E+04 0.85142989E-02 0.00000000E+00 1.00000000
    5 0.36334221E+04 0.85142989E-02 0.00000000E+00 1.00000000
