 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:  400.000    
 nmolty:            6
 nmolectyp:            1            1            1            1            1            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:       100000
 pressurefreq:           20
 trmaxdispfreq:         1000
 volmaxdispfreq:         1000
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
/towheebase/ForceFields/towhee_ff_TraPPE-UA                                                         
 classical_potential: Lennard-Jones                 
 READCLASSICAL: pot_num:     1 potential name: Lennard-Jones                 
 classical_mixrule: Lorentz-Berthelot             
 lshift:  F
 ltailc:  T
 rmin:  1.00000    
 rcut:  14.0000    
 rcutin:  5.00000    
 electrostatic_form: coulomb                                           
 coulombstyle: ewald_fixed_kmax    
 kalp:  5.60000    
 kmax:            5
 dielect:  1.00000    
 Setting up force field parameters from files
 opening forcefield file:    1
 Lorentz-Berthelot Mixing rules
 Arithmetic mean of sigma terms
 Geometric mean of epsilon term
default max_bond_length:  3.00
 No solvation model used
 linit:  T
 initboxtype: dimensions          
initstyle Box:    1
 full cbmc            full cbmc            full cbmc            full cbmc            full cbmc            full cbmc           
Box:  1 initlattice: simple cubic         simple cubic         simple cubic         simple cubic         simple cubic         simple cubic        
Box:  1 initmol:         1          1          1          1          1          1
Box:  1 inix,iniy,iniz:         2          3          1
Box idim hmatrix:    1 1   40.00000    0.00000    0.00000
Box idim hmatrix:    1 2    0.00000   40.00000    0.00000
Box idim hmatrix:    1 3    0.00000    0.00000   40.00000
 pm1boxcomswitch: 0.100000    
 pm1comswbox:  1.00000    
 pm1comswpair: 0.700000E-010.130000    0.200000    0.270000    0.330000    0.400000    0.470000    0.530000    0.600000    0.670000    
0.730000    0.800000    0.870000    0.930000     1.00000    
 pmcb: 0.250000    
 pmcbmt: 0.166000    0.333000    0.500000    0.666000    0.833000     1.00000    
 pmall:  0.00000     0.00000     0.00000     0.00000     0.00000     0.00000    
 pmcomposite: 0.500000    
 pmcomt: 0.166000    0.333000    0.500000    0.666000    0.833000     1.00000    
 rmcomtra:  10.0000    
 rmcomrot:  1.00000    
 pmtracm: 0.750000    
 pmtcmt: 0.166000    0.333000    0.500000    0.666000    0.833000     1.00000    
 rmtrac: 0.500000    
 tatrac: 0.500000    
 pmrotate:  1.00000    
 pmromt: 0.166000    0.333000    0.500000    0.666000    0.833000     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:           16
 nmaxcbmc:           16
 lpdbnames:  F
   using the TraPPE-UA  force field
 charge_assignment: bond increment                
   Building the input file for molecule type:     1
unit:    1 name:CH3*(sp3) 
unit:    2 name:Ccccc(sp3)
unit:    3 name:CH2**(sp3)
unit:    4 name:Ccccc(sp3)
unit:    5 name:CH2**(sp3)
unit:    6 name:CHccc(sp3)
unit:    7 name:CH2**(sp3)
unit:    8 name:Ccccc(sp3)
unit:    9 name:CH3*(sp3) 
unit:   10 name:CH3*(sp3) 
unit:   11 name:CH3*(sp3) 
unit:   12 name:CH3*(sp3) 
unit:   13 name:CH3*(sp3) 
unit:   14 name:CH3*(sp3) 
unit:   15 name:CH3*(sp3) 
unit:   16 name:CH3*(sp3) 
Charges assigned for Molecule Type:    1
Unit:    1 nbname: CH3*(sp3)  Charge:    0.00000
Unit:    2 nbname: Ccccc(sp3) Charge:    0.00000
Unit:    3 nbname: CH2**(sp3) Charge:    0.00000
Unit:    4 nbname: Ccccc(sp3) Charge:    0.00000
Unit:    5 nbname: CH2**(sp3) Charge:    0.00000
Unit:    6 nbname: CHccc(sp3) Charge:    0.00000
Unit:    7 nbname: CH2**(sp3) Charge:    0.00000
Unit:    8 nbname: Ccccc(sp3) Charge:    0.00000
Unit:    9 nbname: CH3*(sp3)  Charge:    0.00000
Unit:   10 nbname: CH3*(sp3)  Charge:    0.00000
Unit:   11 nbname: CH3*(sp3)  Charge:    0.00000
Unit:   12 nbname: CH3*(sp3)  Charge:    0.00000
Unit:   13 nbname: CH3*(sp3)  Charge:    0.00000
Unit:   14 nbname: CH3*(sp3)  Charge:    0.00000
Unit:   15 nbname: CH3*(sp3)  Charge:    0.00000
Unit:   16 nbname: CH3*(sp3)  Charge:    0.00000
Total charge for Molecule Type:    1 is:    0.00000
 input_style: basic connectivity map                            
 nunit:            3
 nmaxcbmc:            3
 lpdbnames:  F
   using the TraPPE-UA  force field
 charge_assignment: bond increment                
   Building the input file for molecule type:     2
unit:    1 name:CH3*(sp3) 
unit:    2 name:Och(sp3)  
unit:    3 name:Ho        
Charges assigned for Molecule Type:    2
Unit:    1 nbname: CH3*(sp3)  Charge:    0.26500
Unit:    2 nbname: Och(sp3)   Charge:   -0.70000
Unit:    3 nbname: Ho         Charge:    0.43500
Total charge for Molecule Type:    2 is:    0.00000
 input_style: basic connectivity map                            
 nunit:            6
 nmaxcbmc:            6
 lpdbnames:  F
   using the TraPPE-UA  force field
 charge_assignment: bond increment                
   Building the input file for molecule type:     3
unit:    1 name:CH3*(sp3) 
unit:    2 name:Ccccc(sp3)
unit:    3 name:CHc=o(sp2)
unit:    4 name:O=c(sp2)  
unit:    5 name:CH3*(sp3) 
unit:    6 name:CH3*(sp3) 
Charges assigned for Molecule Type:    3
Unit:    1 nbname: CH3*(sp3)  Charge:    0.00000
Unit:    2 nbname: Ccccc(sp3) Charge:   -0.04300
Unit:    3 nbname: CHc=o(sp2) Charge:    0.52500
Unit:    4 nbname: O=c(sp2)   Charge:   -0.48200
Unit:    5 nbname: CH3*(sp3)  Charge:    0.00000
Unit:    6 nbname: CH3*(sp3)  Charge:    0.00000
Total charge for Molecule Type:    3 is:    0.00000
 input_style: basic connectivity map                            
 nunit:            6
 nmaxcbmc:            6
 lpdbnames:  F
   using the TraPPE-UA  force field
 charge_assignment: bond increment                
   Building the input file for molecule type:     4
unit:    1 name:CH3*(sp3) 
unit:    2 name:Occ(sp3)  
unit:    3 name:CH2**(sp3)
unit:    4 name:CH2**(sp3)
unit:    5 name:Och(sp3)  
unit:    6 name:Ho        
Charges assigned for Molecule Type:    4
Unit:    1 nbname: CH3*(sp3)  Charge:    0.25000
Unit:    2 nbname: Occ(sp3)   Charge:   -0.50000
Unit:    3 nbname: CH2**(sp3) Charge:    0.25000
Unit:    4 nbname: CH2**(sp3) Charge:    0.26500
Unit:    5 nbname: Och(sp3)   Charge:   -0.70000
Unit:    6 nbname: Ho         Charge:    0.43500
Total charge for Molecule Type:    4 is:    0.00000
 input_style: basic connectivity map                            
 nunit:            6
 nmaxcbmc:            6
 lpdbnames:  F
   using the TraPPE-UA  force field
 charge_assignment: bond increment                
   Building the input file for molecule type:     5
unit:    1 name:Ho        
unit:    2 name:Och(sp3)  
unit:    3 name:CH2**(sp3)
unit:    4 name:CH2**(sp3)
unit:    5 name:Och(sp3)  
unit:    6 name:Ho        
Charges assigned for Molecule Type:    5
Unit:    1 nbname: Ho         Charge:    0.43500
Unit:    2 nbname: Och(sp3)   Charge:   -0.70000
Unit:    3 nbname: CH2**(sp3) Charge:    0.26500
Unit:    4 nbname: CH2**(sp3) Charge:    0.26500
Unit:    5 nbname: Och(sp3)   Charge:   -0.70000
Unit:    6 nbname: Ho         Charge:    0.43500
Total charge for Molecule Type:    5 is:    0.00000
 input_style: basic connectivity map                            
 nunit:            6
 nmaxcbmc:            6
 lpdbnames:  F
   using the TraPPE-UA  force field
 charge_assignment: bond increment                
   Building the input file for molecule type:     6
unit:    1 name:CH3*(sp3) 
unit:    2 name:CH2**(sp3)
unit:    3 name:Cco=o(sp2)
unit:    4 name:Och(sp3)  
unit:    5 name:Hoacid    
unit:    6 name:O=c(sp2)  
Charges assigned for Molecule Type:    6
Unit:    1 nbname: CH3*(sp3)  Charge:    0.00000
Unit:    2 nbname: CH2**(sp3) Charge:    0.12000
Unit:    3 nbname: Cco=o(sp2) Charge:    0.42000
Unit:    4 nbname: Och(sp3)   Charge:   -0.46000
Unit:    5 nbname: Hoacid     Charge:    0.37000
Unit:    6 nbname: O=c(sp2)   Charge:   -0.45000
Total charge for Molecule Type:    6 is:    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
 Determining cyclic subunits for molecule type          2
 Determining cyclic subunits for molecule type          3
 Determining cyclic subunits for molecule type          4
 Determining cyclic subunits for molecule type          5
 Determining cyclic subunits for molecule type          6
Default total charge on molecule   1 is   0.00000
Default total charge on molecule   2 is   0.00000
Default total charge on molecule   3 is   0.00000
Default total charge on molecule   4 is   0.00000
Default total charge on molecule   5 is   0.00000
Default total charge on molecule   6 is   0.00000
Total charge in the simulation system:   0.00000
Bond Types
Type:      1 Style: Fixed  Length: 1.5400
Type:      4 Style: Fixed  Length: 1.4300
Type:      5 Style: Fixed  Length: 0.9450
Type:      6 Style: Fixed  Length: 1.4100
Type:      8 Style: Fixed  Length: 1.2170
Type:      9 Style: Fixed  Length: 1.5200
Type:     10 Style: Fixed  Length: 1.2140
Type:     11 Style: Fixed  Length: 1.3640
Type:     12 Style: Fixed  Length: 0.9700
Angle Types
Type:   1 Style: Standard Harmonic  Angle:    114.000 Constant:    31250.0
Type:   2 Style: Standard Harmonic  Angle:    112.000 Constant:    31250.0
Type:   3 Style: Standard Harmonic  Angle:    109.470 Constant:    31250.0
Type:   6 Style: Standard Harmonic  Angle:    109.470 Constant:    25200.0
Type:   7 Style: Standard Harmonic  Angle:    108.500 Constant:    27700.0
Type:   8 Style: Standard Harmonic  Angle:    112.000 Constant:    30200.0
Type:  10 Style: Standard Harmonic  Angle:    121.400 Constant:    31250.0
Type:  11 Style: Standard Harmonic  Angle:    107.000 Constant:     8800.0
Type:  12 Style: Standard Harmonic  Angle:    123.000 Constant:    20150.0
Type:  13 Style: Standard Harmonic  Angle:    111.000 Constant:    17650.0
Type:  14 Style: Standard Harmonic  Angle:    126.000 Constant:    20150.0
Torsion Types
Type:   1 Style: Old UA OPLS Cosine Series
          k0:       0.0 k1:     355.0 k2:     -68.2 k3:     791.3
          with 1-4 vdw and scaled (0.500) 1-4 coulomb
Type:   2 Style: Old UA OPLS Cosine Series
          k0:    -251.1 k1:     428.7 k2:    -111.8 k3:     441.3
          with 1-4 vdw and scaled (0.500) 1-4 coulomb
Type:   3 Style: Old UA OPLS Cosine Series
          k0:       0.0 k1:       0.0 k2:       0.0 k3:     461.3
          with 1-4 vdw and scaled (0.500) 1-4 coulomb
Type:   6 Style: Old UA OPLS Cosine Series
          k0:       0.0 k1:     209.8 k2:     -29.2 k3:     187.9
          with 1-4 vdw and scaled (0.500) 1-4 coulomb
Type:   9 Style: Old UA OPLS Cosine Series
          k0:       0.0 k1:     725.4 k2:    -163.8 k3:     558.2
          with 1-4 vdw and scaled (0.500) 1-4 coulomb
Type:  10 Style: Old UA OPLS Cosine Series
          k0:     503.2 k1:       0.0 k2:    -251.6 k3:    1006.5
          with 1-4 vdw and scaled (0.500) 1-4 coulomb
Type:  11 Style: Old UA OPLS Cosine Series
          k0:    2035.6 k1:    -736.9 k2:      57.8 k3:    -293.2
          with 1-4 vdw and scaled (0.500) 1-4 coulomb
Type:  23 Style: c1[1 + Cos(phi + f)] + c2[1 - Cos^2(phi)]
          c1:    630.000 c2:   1562.400 f:    3.14159
Type:  24 Style: c1[1 + Cos(phi + f)] + c2[1 - Cos^2(phi)]
          c1:    630.000 c2:   1562.400 f:    0.00000
Improper Torsion Types
   No Improper Types
Special One-Five Types
Type:   1 Atom(i): Ho         Atom(j): Occ(sp3)   A/r^12: 0.4000E+08
Type:   2 Atom(i): Ho         Atom(j): Och(sp3)   A/r^12: 0.7500E+08
 Canonical ensemble
 3-dimensional periodic box
 Additional Center-of-Mass cutoff
 Dual Cutoff Configurational-bias Monte Carlo
 Coupled-decoupled Configurational-bias MC
 Coulombic inter- and intra-molecular interactions
     with an Ewald sum 
     including the real-space terms up to half the shortest box length

Molecular mass for molecule type     1 is   226.4446 g/mol
Molecular mass for molecule type     2 is    32.0416 g/mol
Molecular mass for molecule type     3 is    86.1332 g/mol
Molecular mass for molecule type     4 is    76.0942 g/mol
Molecular mass for molecule type     5 is    62.0674 g/mol
Molecular mass for molecule type     6 is    74.0784 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    0.02500    0.00000    0.00000
Box idim hinverse:    1 2    0.00000    0.02500    0.00000
Box idim hinverse:    1 3    0.00000    0.00000    0.02500
Box:     1 Initial calp:    0.14000
Box:     1 Initial kmax:     5
INITCONF: building template for molecule type:    1
Initial Structure Growth Trial:    1
INITCONF: building template for molecule type:    2
Initial Structure Growth Trial:    1
INITCONF: building template for molecule type:    3
Initial Structure Growth Trial:    1
INITCONF: building template for molecule type:    4
Initial Structure Growth Trial:    1
INITCONF: building template for molecule type:    5
Initial Structure Growth Trial:    1
INITCONF: building template for molecule type:    6
Initial Structure Growth Trial:    1
 Finished initconf
Energies exclusively from internal potentials
Nonbonded Force Field
Lennard-Jones 12-6 potential
    with tail corrections
u(r) = 4*epsilon[(sigma/r)^12 - (sigma/r)^6] - shift
Num. Atom(i)    Num. Atom(j)         sigma    epsilon      shift     1-4sig     1-4eps
   3 CH3*(sp3)     3 CH3*(sp3)      3.7500    98.0000     0.0000     0.0000     0.0000
   3 CH3*(sp3)     4 CH2**(sp3)     3.8500    67.1416     0.0000     0.0000     0.0000
   3 CH3*(sp3)     6 CHccc(sp3)     4.2150    31.3050     0.0000     0.0000     0.0000
   3 CH3*(sp3)    10 CHc=o(sp2)     3.6350    72.7461     0.0000     0.0000     0.0000
   3 CH3*(sp3)    12 Ccccc(sp3)     5.0750     7.0000     0.0000     0.0000     0.0000
   3 CH3*(sp3)    18 Cco=o(sp2)     3.8250    63.3877     0.0000     0.0000     0.0000
   3 CH3*(sp3)    20 Ho             1.8750     0.0000     0.0000     0.0000     0.0000
   3 CH3*(sp3)    21 Hoacid         1.8750     0.0000     0.0000     0.0000     0.0000
   3 CH3*(sp3)    23 Och(sp3)       3.3850    95.4673     0.0000     0.0000     0.0000
   3 CH3*(sp3)    24 Occ(sp3)       3.2750    73.4166     0.0000     0.0000     0.0000
   3 CH3*(sp3)    25 O=c(sp2)       3.4000    87.9886     0.0000     0.0000     0.0000
   4 CH2**(sp3)    4 CH2**(sp3)     3.9500    46.0000     0.0000     0.0000     0.0000
   4 CH2**(sp3)    6 CHccc(sp3)     4.3150    21.4476     0.0000     0.0000     0.0000
   4 CH2**(sp3)   10 CHc=o(sp2)     3.7350    49.8397     0.0000     0.0000     0.0000
   4 CH2**(sp3)   12 Ccccc(sp3)     5.1750     4.7958     0.0000     0.0000     0.0000
   4 CH2**(sp3)   18 Cco=o(sp2)     3.9250    43.4281     0.0000     0.0000     0.0000
   4 CH2**(sp3)   20 Ho             1.9750     0.0000     0.0000     0.0000     0.0000
   4 CH2**(sp3)   21 Hoacid         1.9750     0.0000     0.0000     0.0000     0.0000
   4 CH2**(sp3)   23 Och(sp3)       3.4850    65.4064     0.0000     0.0000     0.0000
   4 CH2**(sp3)   24 Occ(sp3)       3.3750    50.2991     0.0000     0.0000     0.0000
   4 CH2**(sp3)   25 O=c(sp2)       3.5000    60.2827     0.0000     0.0000     0.0000
   6 CHccc(sp3)    6 CHccc(sp3)     4.6800    10.0000     0.0000     0.0000     0.0000
   6 CHccc(sp3)   10 CHc=o(sp2)     4.1000    23.2379     0.0000     0.0000     0.0000
   6 CHccc(sp3)   12 Ccccc(sp3)     5.5400     2.2361     0.0000     0.0000     0.0000
   6 CHccc(sp3)   18 Cco=o(sp2)     4.2900    20.2485     0.0000     0.0000     0.0000
   6 CHccc(sp3)   20 Ho             2.3400     0.0000     0.0000     0.0000     0.0000
   6 CHccc(sp3)   21 Hoacid         2.3400     0.0000     0.0000     0.0000     0.0000
   6 CHccc(sp3)   23 Och(sp3)       3.8500    30.4959     0.0000     0.0000     0.0000
   6 CHccc(sp3)   24 Occ(sp3)       3.7400    23.4521     0.0000     0.0000     0.0000
   6 CHccc(sp3)   25 O=c(sp2)       3.8650    28.1069     0.0000     0.0000     0.0000
  10 CHc=o(sp2)   10 CHc=o(sp2)     3.5200    54.0000     0.0000     0.0000     0.0000
  10 CHc=o(sp2)   12 Ccccc(sp3)     4.9600     5.1962     0.0000     0.0000     0.0000
  10 CHc=o(sp2)   18 Cco=o(sp2)     3.7100    47.0532     0.0000     0.0000     0.0000
  10 CHc=o(sp2)   20 Ho             1.7600     0.0000     0.0000     0.0000     0.0000
  10 CHc=o(sp2)   21 Hoacid         1.7600     0.0000     0.0000     0.0000     0.0000
  10 CHc=o(sp2)   23 Och(sp3)       3.2700    70.8661     0.0000     0.0000     0.0000
  10 CHc=o(sp2)   24 Occ(sp3)       3.1600    54.4977     0.0000     0.0000     0.0000
  10 CHc=o(sp2)   25 O=c(sp2)       3.2850    65.3146     0.0000     0.0000     0.0000
  12 Ccccc(sp3)   12 Ccccc(sp3)     6.4000     0.5000     0.0000     0.0000     0.0000
  12 Ccccc(sp3)   18 Cco=o(sp2)     5.1500     4.5277     0.0000     0.0000     0.0000
  12 Ccccc(sp3)   20 Ho             3.2000     0.0000     0.0000     0.0000     0.0000
  12 Ccccc(sp3)   21 Hoacid         3.2000     0.0000     0.0000     0.0000     0.0000
  12 Ccccc(sp3)   23 Och(sp3)       4.7100     6.8191     0.0000     0.0000     0.0000
  12 Ccccc(sp3)   24 Occ(sp3)       4.6000     5.2440     0.0000     0.0000     0.0000
  12 Ccccc(sp3)   25 O=c(sp2)       4.7250     6.2849     0.0000     0.0000     0.0000
  18 Cco=o(sp2)   18 Cco=o(sp2)     3.9000    41.0000     0.0000     0.0000     0.0000
  18 Cco=o(sp2)   20 Ho             1.9500     0.0000     0.0000     0.0000     0.0000
  18 Cco=o(sp2)   21 Hoacid         1.9500     0.0000     0.0000     0.0000     0.0000
  18 Cco=o(sp2)   23 Och(sp3)       3.4600    61.7495     0.0000     0.0000     0.0000
  18 Cco=o(sp2)   24 Occ(sp3)       3.3500    47.4868     0.0000     0.0000     0.0000
  18 Cco=o(sp2)   25 O=c(sp2)       3.4750    56.9122     0.0000     0.0000     0.0000
  20 Ho           20 Ho             0.0000     0.0000     0.0000     0.0000     0.0000
  20 Ho           21 Hoacid         0.0000     0.0000     0.0000     0.0000     0.0000
  20 Ho           23 Och(sp3)       1.5100     0.0000     0.0000     0.0000     0.0000
  20 Ho           24 Occ(sp3)       1.4000     0.0000     0.0000     0.0000     0.0000
  20 Ho           25 O=c(sp2)       1.5250     0.0000     0.0000     0.0000     0.0000
  21 Hoacid       21 Hoacid         0.0000     0.0000     0.0000     0.0000     0.0000
  21 Hoacid       23 Och(sp3)       1.5100     0.0000     0.0000     0.0000     0.0000
  21 Hoacid       24 Occ(sp3)       1.4000     0.0000     0.0000     0.0000     0.0000
  21 Hoacid       25 O=c(sp2)       1.5250     0.0000     0.0000     0.0000     0.0000
  23 Och(sp3)     23 Och(sp3)       3.0200    93.0000     0.0000     0.0000     0.0000
  23 Och(sp3)     24 Occ(sp3)       2.9100    71.5192     0.0000     0.0000     0.0000
  23 Och(sp3)     25 O=c(sp2)       3.0350    85.7146     0.0000     0.0000     0.0000
  24 Occ(sp3)     24 Occ(sp3)       2.8000    55.0000     0.0000     0.0000     0.0000
  24 Occ(sp3)     25 O=c(sp2)       2.9250    65.9166     0.0000     0.0000     0.0000
  25 O=c(sp2)     25 O=c(sp2)       3.0500    79.0000     0.0000     0.0000     0.0000

Number of MC cycles:                   10
Number of molecules:                    6
Temperature [K]:       400.00000

Initial Energies for Box     1
Total molecules in this box          6
Molecules of type   1 :          1
Molecules of type   2 :          1
Molecules of type   3 :          1
Molecules of type   4 :          1
Molecules of type   5 :          1
Molecules of type   6 :          1
 total vibration            0.000 [K]         0.00000 [kcal/mol]
    regular                 0.000 [K]         0.00000 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle             8786.065 [K]        17.45981 [kcal/mol]
    regular              8786.065 [K]        17.45981 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion          40339.158 [K]        80.16261 [kcal/mol]
    regular             40339.158 [K]        80.16261 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond         106541.046 [K]       211.72005 [kcal/mol]
    intramolecular     106597.201 [K]       211.83165 [kcal/mol]
    2-body nonbond        -45.127 [K]        -0.08968 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.         -11.028 [K]        -0.02192 [kcal/mol]
 total coulombic       -29567.445 [K]       -58.75690 [kcal/mol]
    real space         -12749.699 [K]       -25.33640 [kcal/mol]
      intramolec.      -12731.286 [K]       -25.29981 [kcal/mol]
      intermolec.         -18.413 [K]        -0.03659 [kcal/mol]
    self               -61035.785 [K]      -121.29128 [kcal/mol]
    correction          44003.466 [K]        87.44438 [kcal/mol]
    recip sum             214.573 [K]         0.42640 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical            126098.8231 [K]           250.585579 [kcal/mol]
 initial virial pressure in box  1 =         486.62

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

Cycle      Box   Energy [K]  Volume [A^3] Press. [kPa] Molecules
         1 B: 1  0.1262E+06  0.6400E+05        486.6     1    1    1    1    1    1
         2 B: 1  0.1261E+06  0.6400E+05        486.6     1    1    1    1    1    1
Block Averages (BA) for block     1
BA Box: 1 Volume [A^3] 0.64000000E+05
BA Box: 1 V^2 [A^6] 0.40960000E+10
BA Box: 1 Specific density [g/ml] 0.14448461E-01
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.12614059E+06
BA Box: 1 Inter vdw       -.51895625E+02
BA Box: 1 Angle           0.87860648E+04
BA Box: 1 Torsion         0.40339158E+05
BA Box: 1 Intra vdw       0.10659720E+06
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.00000000E+00
BA Box: 1 Coulomb         -.29529938E+05
BA Box: 1 Tail vdw        -.11028461E+02
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   2 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   3 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   4 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   5 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   6 0.00000000E+00
BA Box: 1 Number density [nm-3] Type   1 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   2 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   3 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   4 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   5 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   6 0.15625000E-01
BA Box: 1 Mol Fraction Type   1 0.16666667E+00
BA Box: 1 Mol Fraction Type   2 0.16666667E+00
BA Box: 1 Mol Fraction Type   3 0.16666667E+00
BA Box: 1 Mol Fraction Type   4 0.16666667E+00
BA Box: 1 Mol Fraction Type   5 0.16666667E+00
BA Box: 1 Mol Fraction Type   6 0.16666667E+00
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        3.15641
BA Box: 1 Radius of Gyration Type:  2        0.74036
BA Box: 1 Radius of Gyration Type:  3        1.59830
BA Box: 1 Radius of Gyration Type:  4        1.77398
BA Box: 1 Radius of Gyration Type:  5        1.50114
BA Box: 1 Radius of Gyration Type:  6        1.49694
         3 B: 1  0.1262E+06  0.6400E+05        486.6     1    1    1    1    1    1
         4 B: 1  0.1257E+06  0.6400E+05        486.6     1    1    1    1    1    1
Block Averages (BA) for block     2
BA Box: 1 Volume [A^3] 0.64000000E+05
BA Box: 1 V^2 [A^6] 0.40960000E+10
BA Box: 1 Specific density [g/ml] 0.14448461E-01
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.12610048E+06
BA Box: 1 Inter vdw       -.40698357E+02
BA Box: 1 Angle           0.87812045E+04
BA Box: 1 Torsion         0.40203755E+05
BA Box: 1 Intra vdw       0.10659682E+06
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.00000000E+00
BA Box: 1 Coulomb         -.29440608E+05
BA Box: 1 Tail vdw        -.11028461E+02
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   2 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   3 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   4 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   5 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   6 0.00000000E+00
BA Box: 1 Number density [nm-3] Type   1 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   2 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   3 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   4 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   5 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   6 0.15625000E-01
BA Box: 1 Mol Fraction Type   1 0.16666667E+00
BA Box: 1 Mol Fraction Type   2 0.16666667E+00
BA Box: 1 Mol Fraction Type   3 0.16666667E+00
BA Box: 1 Mol Fraction Type   4 0.16666667E+00
BA Box: 1 Mol Fraction Type   5 0.16666667E+00
BA Box: 1 Mol Fraction Type   6 0.16666667E+00
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        3.15641
BA Box: 1 Radius of Gyration Type:  2        0.74036
BA Box: 1 Radius of Gyration Type:  3        1.59830
BA Box: 1 Radius of Gyration Type:  4        1.77398
BA Box: 1 Radius of Gyration Type:  5        1.50256
BA Box: 1 Radius of Gyration Type:  6        1.49694
         5 B: 1  0.1251E+06  0.6400E+05        486.6     1    1    1    1    1    1
         6 B: 1  0.1252E+06  0.6400E+05        486.6     1    1    1    1    1    1
Block Averages (BA) for block     3
BA Box: 1 Volume [A^3] 0.64000000E+05
BA Box: 1 V^2 [A^6] 0.40960000E+10
BA Box: 1 Specific density [g/ml] 0.14448461E-01
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.12531731E+06
BA Box: 1 Inter vdw       -.33535169E+03
BA Box: 1 Angle           0.87569029E+04
BA Box: 1 Torsion         0.39526742E+05
BA Box: 1 Intra vdw       0.10659493E+06
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.00000000E+00
BA Box: 1 Coulomb         -.29225921E+05
BA Box: 1 Tail vdw        -.11028461E+02
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   2 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   3 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   4 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   5 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   6 0.00000000E+00
BA Box: 1 Number density [nm-3] Type   1 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   2 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   3 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   4 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   5 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   6 0.15625000E-01
BA Box: 1 Mol Fraction Type   1 0.16666667E+00
BA Box: 1 Mol Fraction Type   2 0.16666667E+00
BA Box: 1 Mol Fraction Type   3 0.16666667E+00
BA Box: 1 Mol Fraction Type   4 0.16666667E+00
BA Box: 1 Mol Fraction Type   5 0.16666667E+00
BA Box: 1 Mol Fraction Type   6 0.16666667E+00
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        3.15641
BA Box: 1 Radius of Gyration Type:  2        0.74036
BA Box: 1 Radius of Gyration Type:  3        1.59830
BA Box: 1 Radius of Gyration Type:  4        1.77398
BA Box: 1 Radius of Gyration Type:  5        1.50398
BA Box: 1 Radius of Gyration Type:  6        1.49694
         7 B: 1  0.1252E+06  0.6400E+05        486.6     1    1    1    1    1    1
         8 B: 1  0.1252E+06  0.6400E+05        486.6     1    1    1    1    1    1
Block Averages (BA) for block     4
BA Box: 1 Volume [A^3] 0.64000000E+05
BA Box: 1 V^2 [A^6] 0.40960000E+10
BA Box: 1 Specific density [g/ml] 0.14448461E-01
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.12519149E+06
BA Box: 1 Inter vdw       -.46481140E+03
BA Box: 1 Angle           0.87569029E+04
BA Box: 1 Torsion         0.39526742E+05
BA Box: 1 Intra vdw       0.10659493E+06
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.00000000E+00
BA Box: 1 Coulomb         -.29222281E+05
BA Box: 1 Tail vdw        -.11028461E+02
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   2 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   3 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   4 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   5 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   6 0.00000000E+00
BA Box: 1 Number density [nm-3] Type   1 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   2 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   3 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   4 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   5 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   6 0.15625000E-01
BA Box: 1 Mol Fraction Type   1 0.16666667E+00
BA Box: 1 Mol Fraction Type   2 0.16666667E+00
BA Box: 1 Mol Fraction Type   3 0.16666667E+00
BA Box: 1 Mol Fraction Type   4 0.16666667E+00
BA Box: 1 Mol Fraction Type   5 0.16666667E+00
BA Box: 1 Mol Fraction Type   6 0.16666667E+00
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        3.15641
BA Box: 1 Radius of Gyration Type:  2        0.74036
BA Box: 1 Radius of Gyration Type:  3        1.59830
BA Box: 1 Radius of Gyration Type:  4        1.77398
BA Box: 1 Radius of Gyration Type:  5        1.50398
BA Box: 1 Radius of Gyration Type:  6        1.49694
         9 B: 1  0.7715E+05  0.6400E+05        486.6     1    1    1    1    1    1
        10 B: 1  0.7715E+05  0.6400E+05        486.6     1    1    1    1    1    1
Block Averages (BA) for block     5
BA Box: 1 Volume [A^3] 0.64000000E+05
BA Box: 1 V^2 [A^6] 0.40960000E+10
BA Box: 1 Specific density [g/ml] 0.14448461E-01
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.81115291E+05
BA Box: 1 Inter vdw       -.44965082E+03
BA Box: 1 Angle           0.79340946E+04
BA Box: 1 Torsion         0.38843507E+05
BA Box: 1 Intra vdw       0.64027905E+05
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.00000000E+00
BA Box: 1 Coulomb         -.29240565E+05
BA Box: 1 Tail vdw        -.11028461E+02
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   2 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   3 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   4 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   5 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   6 0.00000000E+00
BA Box: 1 Number density [nm-3] Type   1 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   2 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   3 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   4 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   5 0.15625000E-01
BA Box: 1 Number density [nm-3] Type   6 0.15625000E-01
BA Box: 1 Mol Fraction Type   1 0.16666667E+00
BA Box: 1 Mol Fraction Type   2 0.16666667E+00
BA Box: 1 Mol Fraction Type   3 0.16666667E+00
BA Box: 1 Mol Fraction Type   4 0.16666667E+00
BA Box: 1 Mol Fraction Type   5 0.16666667E+00
BA Box: 1 Mol Fraction Type   6 0.16666667E+00
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        3.39192
BA Box: 1 Radius of Gyration Type:  2        0.73849
BA Box: 1 Radius of Gyration Type:  3        1.59830
BA Box: 1 Radius of Gyration Type:  4        1.77398
BA Box: 1 Radius of Gyration Type:  5        1.50398
BA Box: 1 Radius of Gyration Type:  6        1.49694

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

 Final hmatrix (general box dimensions) 
Box:     1
  hmatrix(1,x)      40.00000       0.00000       0.00000
  hmatrix(2,x)       0.00000      40.00000       0.00000
  hmatrix(3,x)       0.00000       0.00000      40.00000

         * SWITCH Moves *
  Molecule pair:  5 Box: 1 Attempts:              1. Accepted:              1. Accepted: 100.000 %
  Molecule pair:  6 Box: 1 Attempts:              1. Accepted:              1. Accepted: 100.000 %
  Molecule pair: 12 Box: 1 Attempts:              1. Accepted:              1. Accepted: 100.000 %
  Molecule pair: 15 Box: 1 Attempts:              1. Accepted:              1. Accepted: 100.000 %

* Configurational-Bias REGROWTH Moves *
 Molecule type:    1 Box:    1
     Length  Attempts  Regrown  Accepted  %Regrown   %Accep.
       15         2         2         1    100.00     50.00
 Molecule type:    2 Box:    1
     Length  Attempts  Regrown  Accepted  %Regrown   %Accep.
        1         1         1         1    100.00    100.00
        2         1         1         1    100.00    100.00
 Molecule type:    4 Box:    1
     Length  Attempts  Regrown  Accepted  %Regrown   %Accep.
        5         1         1         0    100.00      0.00
 Molecule type:    5 Box:    1
     Length  Attempts  Regrown  Accepted  %Regrown   %Accep.
        2         1         1         1    100.00    100.00
        3         1         1         0    100.00      0.00
 Molecule type:    6 Box:    1
     Length  Attempts  Regrown  Accepted  %Regrown   %Accep.
        5         2         2         0    100.00      0.00

* COM Translation Moves *
Molecule:  1 Box: 1 Attempts:              4. Accepted:              4. Accepted: 100.000 %
Molecule:  2 Box: 1 Attempts:              4. Accepted:              4. Accepted: 100.000 %
Molecule:  4 Box: 1 Attempts:              1. Accepted:              1. Accepted: 100.000 %
Molecule:  5 Box: 1 Attempts:              3. Accepted:              3. Accepted: 100.000 %
Molecule:  6 Box: 1 Attempts:              4. Accepted:              4. Accepted: 100.000 %

* Rotation Moves *
Molecule:  1 Box: 1 Attempts:              4. Accepted:              4. Accepted: 100.000 %
Molecule:  2 Box: 1 Attempts:              1. Accepted:              1. Accepted: 100.000 %
Molecule:  3 Box: 1 Attempts:              5. Accepted:              5. Accepted: 100.000 %
Molecule:  4 Box: 1 Attempts:              2. Accepted:              2. Accepted: 100.000 %
Molecule:  5 Box: 1 Attempts:              3. Accepted:              3. Accepted: 100.000 %

 * Composite Moves *
Molecule:  1 Box: 1 Attempts:              5. Accepted:              5. Accepted: 100.000 %
Molecule:  2 Box: 1 Attempts:              2. Accepted:              2. Accepted: 100.000 %
Molecule:  3 Box: 1 Attempts:              1. Accepted:              0. Accepted:   0.000 %
Molecule:  4 Box: 1 Attempts:              4. Accepted:              4. Accepted: 100.000 %
Molecule:  5 Box: 1 Attempts:              2. Accepted:              1. Accepted:  50.000 %
Molecule:  6 Box: 1 Attempts:              2. Accepted:              2. Accepted: 100.000 %

Final Energies for Box     1
Total molecules in this box          6
Molecules of type   1 :          1
Molecules of type   2 :          1
Molecules of type   3 :          1
Molecules of type   4 :          1
Molecules of type   5 :          1
Molecules of type   6 :          1
 total vibration            0.000 [K]         0.00000 [kcal/mol]
    regular                 0.000 [K]         0.00000 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle             7893.604 [K]        15.68629 [kcal/mol]
    regular              7893.604 [K]        15.68629 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion          38781.394 [K]        77.06700 [kcal/mol]
    regular             38781.394 [K]        77.06700 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond          59709.204 [K]       118.65508 [kcal/mol]
    intramolecular      60158.175 [K]       119.54728 [kcal/mol]
    2-body nonbond       -437.942 [K]        -0.87029 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.         -11.028 [K]        -0.02192 [kcal/mol]
 total coulombic       -29237.223 [K]       -58.10067 [kcal/mol]
    real space         -12429.570 [K]       -24.70024 [kcal/mol]
      intramolec.      -12349.123 [K]       -24.54037 [kcal/mol]
      intermolec.         -80.448 [K]        -0.15987 [kcal/mol]
    self               -61035.785 [K]      -121.29128 [kcal/mol]
    correction          44034.992 [K]        87.50703 [kcal/mol]
    recip sum             193.140 [K]         0.38381 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical             77146.9787 [K]           153.307698 [kcal/mol]
Averages               Units Type       Box  1
 Volume                 nm^3       0.64000E+02
 Volume^2               nm^6       0.40960E+04
 Molecule Number                1        1.000
 Molecule Number                2        1.000
 Molecule Number                3        1.000
 Molecule Number                4        1.000
 Molecule Number                5        1.000
 Molecule Number                6        1.000
 Molar Volume         ml/mol       0.64235E+04
 Specific Density       g/ml        0.01444846
 Number Density         nm-3    1      0.01563
 Number Density         nm-3    2      0.01563
 Number Density         nm-3    3      0.01563
 Number Density         nm-3    4      0.01563
 Number Density         nm-3    5      0.01563
 Number Density         nm-3    6      0.01563
 Mole Fraction                  1    0.1666667
 Mole Fraction                  2    0.1666667
 Mole Fraction                  3    0.1666667
 Mole Fraction                  4    0.1666667
 Mole Fraction                  5    0.1666667
 Mole Fraction                  6    0.1666667
 Radius of Gyration        A    1    3.2035098
 Radius of Gyration        A    2    0.7399837
 Radius of Gyration        A    3    1.5982988
 Radius of Gyration        A    4    1.7739782
 Radius of Gyration        A    5    1.5031297
 Radius of Gyration        A    6    1.4969403
 Ideal Pressure          kPa       0.51790E+03
 Ideal p_i <N/V>kT       kPa    1  0.86316E+02
 Ideal p_i <N/V>kT       kPa    2  0.86316E+02
 Ideal p_i <N/V>kT       kPa    3  0.86316E+02
 Ideal p_i <N/V>kT       kPa    4  0.86316E+02
 Ideal p_i <N/V>kT       kPa    5  0.86316E+02
 Ideal p_i <N/V>kT       kPa    6  0.86316E+02
 Total Classical           K        0.1168E+06
 Inter vdw                 K       -0.2685E+03
 Angle                     K        0.8603E+04
 Torsion                   K        0.3969E+05
 Intra vdw                 K        0.9808E+05
 External Field            K        0.0000E+00
 Vibration                 K        0.0000E+00
 Coulomb                   K       -0.2933E+05
 Tail vdw                  K       -0.1103E+02
 Solvation                 K        0.0000E+00
 G: Sum{<u_i><N_i>}   kJ/mol        0.0000E+00
 U                    kJ/mol        0.9709E+03
 C_v: T^2<H^2>-<H>^2 J/K mol        0.1837E+05

Block Averages (  5 blocks) Units Type Box Average      Standard Deviation
 Specific Density            g/ml        1  0.14448E-01  0.00000E+00
 Total Classical                K        1  0.11677E+06  0.17833E+05
 Inter vdw                      K        1 -0.26848E+03  0.18689E+03
 Angle                          K        1  0.86030E+04  0.33469E+03
 Torsion                        K        1  0.39688E+05  0.53948E+03
 Intra vdw                      K        1  0.98082E+05  0.17027E+05
 External Field                 K        1  0.00000E+00  0.00000E+00
 Vibration                      K        1  0.00000E+00  0.00000E+00
 Coulomb                        K        1 -0.29332E+05  0.12855E+03
 Tail vdw                       K        1 -0.11028E+02  0.00000E+00
 Solvation                      K        1  0.00000E+00  0.00000E+00
 Number Density              nm-3    1   1  0.15625E-01  0.00000E+00
 Number Density              nm-3    2   1  0.15625E-01  0.00000E+00
 Number Density              nm-3    3   1  0.15625E-01  0.00000E+00
 Number Density              nm-3    4   1  0.15625E-01  0.00000E+00
 Number Density              nm-3    5   1  0.15625E-01  0.00000E+00
 Number Density              nm-3    6   1  0.15625E-01  0.00000E+00
 Mole Fraction                       1   1    0.1666667    0.0000000
 Mole Fraction                       2   1    0.1666667    0.0000000
 Mole Fraction                       3   1    0.1666667    0.0000000
 Mole Fraction                       4   1    0.1666667    0.0000000
 Mole Fraction                       5   1    0.1666667    0.0000000
 Mole Fraction                       6   1    0.1666667    0.0000000
 Molarity                       M    1   1  0.25955E-01  0.00000E+00
 Molarity                       M    2   1  0.25955E-01  0.00000E+00
 Molarity                       M    3   1  0.25955E-01  0.00000E+00
 Molarity                       M    4   1  0.25955E-01  0.00000E+00
 Molarity                       M    5   1  0.25955E-01  0.00000E+00
 Molarity                       M    6   1  0.25955E-01  0.00000E+00
 Radius of Gyration             A    1   1      3.20351      0.09421
 Radius of Gyration             A    2   1      0.73998      0.00075
 Radius of Gyration             A    3   1      1.59830      0.00000
 Radius of Gyration             A    4   1      1.77398      0.00000
 Radius of Gyration             A    5   1      1.50313      0.00114
 Radius of Gyration             A    6   1      1.49694      0.00000

 -----block averages ------
Box:    1
Block Energy         Density        Virial Press.  Mol fracs
    1 0.12614059E+06 0.14448461E-01 0.00000000E+00 0.16666667 0.16666667 0.16666667 0.16666667 0.16666667 0.16666667
    2 0.12610048E+06 0.14448461E-01 0.00000000E+00 0.16666667 0.16666667 0.16666667 0.16666667 0.16666667 0.16666667
    3 0.12531731E+06 0.14448461E-01 0.00000000E+00 0.16666667 0.16666667 0.16666667 0.16666667 0.16666667 0.16666667
    4 0.12519149E+06 0.14448461E-01 0.00000000E+00 0.16666667 0.16666667 0.16666667 0.16666667 0.16666667 0.16666667
    5 0.81115291E+05 0.14448461E-01 0.00000000E+00 0.16666667 0.16666667 0.16666667 0.16666667 0.16666667 0.16666667
