 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:            0
 printfreq:          100
 blocksize:          200
 moviefreq:          100
 backupfreq:          100
 restartfreq:            0
 runoutput: full                
Full output of updates and block averages
 pdb_output_freq:            0
 loutdft:  F
 loutlammps:  T
 loutdlpoly:  F
 pressurefreq:           10
 trmaxdispfreq:          100
 volmaxdispfreq:          100
 chempotperstep:            0
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
towhee_ff                                                                                           
 classical_potential: 9-6                           
 READCLASSICAL: pot_num:     6 potential name: 9-6                           
 classical_mixrule: Sixth Power                   
 lshift:  F
 ltailc:  F
 rmin:  0.00000    
 rcut:  40.0000    
 rcutin:  40.0000    
 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
 Sixth Power Mixing rules
 Sixth order combination of sigma
 Sixth order combination of epsilon
 max_bond_length:  3.00000    
 nfield:            0
 solvation_style: none                
 No solvation model used
 linit:  T
 initboxtype: dimensions          
initstyle Box:    1
 coords              
Box:  1 initlattice: none                
Box:  1 initmol:         1
Box:  1 inix,iniy,iniz:         1          1          1
Box idim hmatrix:    1 1   80.00000    0.00000    0.00000
Box idim hmatrix:    1 2    0.00000   80.00000    0.00000
Box idim hmatrix:    1 3    0.00000    0.00000   80.00000
 pm1boxcbswap:  0.00000    
 pm1cbswmt:  1.00000    
 pmavb1:  0.00000    
 pmavb1in: 0.500000    
 pmavb1mt:  1.00000    
moltyp:  1 pmavb1ct: 1.000000
 avb1rad: 0.100000    
 pmavb2:  0.00000    
 pmavb2in: 0.500000    
 pmavb2mt:  1.00000    
moltyp:  1 pmavb2ct: 1.000000
 avb2rad: 0.100000    
 pmavb3:  0.00000    
 pmavb3mt:  1.00000    
moltyp:  1 pmavb3ct: 1.000000
 avb3rad: 0.100000    
 pmcb:  0.00000    
 pmcbmt:  1.00000    
 pmall:  0.00000    
 pmback:  0.00000    
 pmbkmt:  1.00000    
 pmcbside:  0.00000    
 pmcbsidemt:  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:  1.00000    
 pmrow:  0.00000    
 pmrowbox:  1.00000    
 rowwidth:  1.00000    
 pmtraat:  0.00000    
 pmtamt:  1.00000    
 rmtraa: 0.500000    
 tatraa: 0.500000    
 pmcomposite:  0.00000    
 pmcomt:  1.00000    
 rmcomtra: 0.500000    
 rmcomrot: 0.500000    
 pmtracm:  0.00000    
 pmtcmt:  1.00000    
 rmtrac: 0.500000    
 tatrac: 0.500000    
 pmrotate:  1.00000    
 pmromt:  1.00000    
 rmrot: 0.500000    
 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: explicit                                          
 nunit:           23
 nmaxcbmc:           23
bead:          1 beadtype:          1 charge:   -0.04500
bead:          2 beadtype:          3 charge:   -0.07800
bead:          3 beadtype:          2 charge:    0.28000
bead:          4 beadtype:          2 charge:    0.28000
bead:          5 beadtype:          2 charge:    0.28000
bead:          6 beadtype:          4 charge:    0.05300
bead:          7 beadtype:          5 charge:    0.29740
bead:          8 beadtype:          3 charge:   -0.10600
bead:          9 beadtype:          6 charge:   -0.53370
bead:         10 beadtype:          6 charge:   -0.53370
bead:         11 beadtype:          4 charge:    0.05300
bead:         12 beadtype:          4 charge:    0.05300
bead:         13 beadtype:          7 charge:    0.00000
bead:         14 beadtype:          7 charge:   -0.13053
bead:         15 beadtype:          7 charge:   -0.13053
bead:         16 beadtype:          4 charge:    0.13053
bead:         17 beadtype:          7 charge:   -0.13053
bead:         18 beadtype:          7 charge:   -0.13053
bead:         19 beadtype:          4 charge:    0.13053
bead:         20 beadtype:          4 charge:    0.13053
bead:         21 beadtype:          7 charge:   -0.13053
bead:         22 beadtype:          4 charge:    0.13053
bead:         23 beadtype:          4 charge:    0.13053
 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:      1 Style: Quartic   Length: 1.5228
          Constants:   141024.2  -282111.4   325778.0
Type:      2 Style: Quartic   Length: 1.0119
          Constants:   195013.9  -434488.3   629581.2
Type:      3 Style: Quartic   Length: 1.1010
          Constants:   171596.9  -348170.5   425016.7
Type:      4 Style: Quartic   Length: 1.5483
          Constants:   127354.1  -225959.3   230131.0
Type:      5 Style: Quartic   Length: 1.5330
          Constants:   150798.9  -252499.0   342091.7
Type:      6 Style: Quartic   Length: 1.2339
          Constants:   357963.1  -776916.1   935278.4
Type:      7 Style: Quartic   Length: 1.5100
          Constants:   181282.3  -283207.2   219222.0
Type:      8 Style: Quartic   Length: 1.4425
          Constants:   174437.9  -279591.8   658374.7
Type:      9 Style: Quartic   Length: 1.1009
          Constants:   192426.7  -408230.8   462331.0
Angle Types
Type:   1 Style: Compass  Angle:    110.245
          Constants:    22352.5   -4426.7   -4698.0
          Bond-Angle Constants k1 :  1839.307 d1:     1.012 k2 : 12527.577 d2:     1.523
          Bond-Bond Constants k:   5327.655 d1:     1.012 d2:     1.523
Type:   2 Style: Compass  Angle:    105.913
          Constants:    19964.7   -3087.3   -4168.4
          Bond-Angle Constants k1 :  5604.374 d1:     1.012 k2 :  5604.374 d2:     1.012
          Bond-Bond Constants k:   1837.344 d1:     1.012 d2:     1.012
Type:   3 Style: Compass  Angle:    105.127
          Constants:    28984.1   -4248.9   -6035.0
          Bond-Angle Constants k1 : 24839.979 d1:     1.523 k2 :  3362.594 d2:     1.101
          Bond-Bond Constants k:   -996.620 d1:     1.523 d2:     1.101
Type:   4 Style: Compass  Angle:     99.150
          Constants:    30656.0   -2665.6   -6259.6
          Bond-Angle Constants k1 : 16180.678 d1:     1.523 k2 : -7692.018 d2:     1.548
          Bond-Bond Constants k:   1039.947 d1:     1.523 d2:     1.548
Type:   5 Style: Compass  Angle:    110.067
          Constants:    30647.5   -6088.4   -6518.9
          Bond-Angle Constants k1 : 31556.965 d1:     1.523 k2 :  7076.584 d2:     1.533
          Bond-Bond Constants k:   9167.801 d1:     1.523 d2:     1.533
Type:   6 Style: Compass  Angle:    109.670
          Constants:    19081.5   -3717.6   -4060.7
          Bond-Angle Constants k1 :  7530.636 d1:     1.101 k2 :  5970.665 d2:     1.548
          Bond-Bond Constants k:   -588.814 d1:     1.101 d2:     1.548
Type:   7 Style: Compass  Angle:    110.770
          Constants:    20859.8   -5336.1    2581.0
          Bond-Angle Constants k1 : 10443.757 d1:     1.533 k2 :  5747.237 d2:     1.101
          Bond-Bond Constants k:   1704.495 d1:     1.533 d2:     1.101
Type:   8 Style: Compass  Angle:    104.490
          Constants:    15788.4   -2215.3   -3284.5
          Bond-Angle Constants k1 : 11616.252 d1:     1.533 k2 :  9641.127 d2:     1.548
          Bond-Bond Constants k:   8285.461 d1:     1.533 d2:     1.548
Type:   9 Style: Compass  Angle:    115.060
          Constants:    29738.1   -7620.2   -6532.8
          Bond-Angle Constants k1 : 25957.925 d1:     1.548 k2 : 31227.609 d2:     1.234
          Bond-Bond Constants k:  29123.661 d1:     1.548 d2:     1.234
Type:  10 Style: Compass  Angle:    130.010
          Constants:    56003.0  -26337.9  -14143.9
          Bond-Angle Constants k1 : 36910.938 d1:     1.234 k2 : 36910.938 d2:     1.234
          Bond-Bond Constants k:  83830.853 d1:     1.234 d2:     1.234
Type:  11 Style: Compass  Angle:    110.877
          Constants:    18906.6   -3901.7   -4015.6
          Bond-Angle Constants k1 :  8639.977 d1:     1.533 k2 : 16054.220 d2:     1.510
          Bond-Bond Constants k:   7028.879 d1:     1.533 d2:     1.510
Type:  12 Style: Compass  Angle:    107.660
          Constants:    19948.0   -6502.1   -1223.7
          Bond-Angle Constants k1 :  9109.730 d1:     1.101 k2 :  9109.730 d2:     1.101
          Bond-Bond Constants k:   2682.950 d1:     1.101 d2:     1.101
Type:  13 Style: Compass  Angle:    109.646
          Constants:    21967.3   -4203.0   -4596.7
          Bond-Angle Constants k1 :  7936.078 d1:     1.101 k2 : 16350.363 d2:     1.510
          Bond-Bond Constants k:   5559.789 d1:     1.101 d2:     1.510
Type:  14 Style: Compass  Angle:    124.580
          Constants:    16300.9   -6082.4   -3779.3
          Bond-Angle Constants k1 : 21871.454 d1:     1.510 k2 :  8689.142 d2:     1.442
          Bond-Bond Constants k:  19212.256 d1:     1.510 d2:     1.442
Type:  15 Style: Compass  Angle:    119.995
          Constants:    17108.1   -5318.4   -3809.7
          Bond-Angle Constants k1 : 20535.867 d1:     1.442 k2 : 20535.867 d2:     1.442
          Bond-Bond Constants k:  99818.196 d1:     1.442 d2:     1.442
Type:  16 Style: Compass  Angle:    120.881
          Constants:    21481.1   -6997.1   -4868.3
          Bond-Angle Constants k1 : 10749.512 d1:     1.101 k2 : 13406.697 d2:     1.442
          Bond-Bond Constants k:  10218.719 d1:     1.101 d2:     1.442
Angle-Angle Types
Type:   4 Style: Compass  k:    -10284.4  Angle(1)    124.580 Angle(2)    119.995
Type:   5 Style: Compass  k:     -9930.9  Angle(1)    124.580 Angle(2)    124.580
Type:   6 Style: Compass  k:    -10284.4  Angle(1)    124.580 Angle(2)    119.995
Type:   7 Style: Compass  k:      3157.4  Angle(1)    120.881 Angle(2)    119.995
Type:   8 Style: Compass  k:      5451.7  Angle(1)    120.881 Angle(2)    120.881
Type:   9 Style: Compass  k:      3157.4  Angle(1)    120.881 Angle(2)    119.995
Type:  10 Style: Compass  k:      1016.0  Angle(1)    105.913 Angle(2)    110.245
Type:  11 Style: Compass  k:      1016.0  Angle(1)    105.913 Angle(2)    110.245
Type:  12 Style: Compass  k:     -1596.7  Angle(1)    110.245 Angle(2)    110.245
Type:  16 Style: Compass  k:       366.3  Angle(1)    105.127 Angle(2)    109.670
Type:  17 Style: Compass  k:      6925.6  Angle(1)    105.127 Angle(2)     99.150
Type:  18 Style: Compass  k:      7670.1  Angle(1)     99.150 Angle(2)    109.670
Type:  19 Style: Compass  k:      1575.6  Angle(1)    110.067 Angle(2)    110.770
Type:  20 Style: Compass  k:      4979.0  Angle(1)    110.067 Angle(2)    105.127
Type:  21 Style: Compass  k:      5077.7  Angle(1)    105.127 Angle(2)    110.770
Type:  22 Style: Compass  k:     16651.4  Angle(1)    110.067 Angle(2)    104.490
Type:  23 Style: Compass  k:      7504.0  Angle(1)    110.067 Angle(2)     99.150
Type:  24 Style: Compass  k:     13035.1  Angle(1)     99.150 Angle(2)    104.490
Type:  25 Style: Compass  k:      1237.6  Angle(1)    110.770 Angle(2)    109.670
Type:  26 Style: Compass  k:      -504.9  Angle(1)    110.770 Angle(2)    104.490
Type:  27 Style: Compass  k:       -20.8  Angle(1)    104.490 Angle(2)    109.670
Type:  28 Style: Compass  k:       137.8  Angle(1)    110.770 Angle(2)    107.660
Type:  29 Style: Compass  k:      -242.8  Angle(1)    110.770 Angle(2)    110.770
Type:  30 Style: Compass  k:       137.8  Angle(1)    110.770 Angle(2)    107.660
Type:  31 Style: Compass  k:      2691.4  Angle(1)    110.770 Angle(2)    109.646
Type:  32 Style: Compass  k:      -211.3  Angle(1)    110.770 Angle(2)    110.877
Type:  33 Style: Compass  k:     -3887.2  Angle(1)    110.877 Angle(2)    109.646
Type:  34 Style: Compass  k:       921.4  Angle(1)    107.660 Angle(2)    109.646
Type:  35 Style: Compass  k:       921.4  Angle(1)    107.660 Angle(2)    109.646
Type:  36 Style: Compass  k:     -2091.3  Angle(1)    109.646 Angle(2)    109.646
Torsion Types
Type:   1 Style: Class 2 with explicit cross terms
          Normal Torsion Constants   -351.04   -116.34    -76.94      0.00      0.00      0.00
          Bond(jk) - Torsion Constants   1808.81     85.75   -276.27      1.52
          Bond(ij) - Torsion Constants    171.95    164.25   -454.71      1.01
          Bond(kl) - Torsion Constants     68.84      0.00   -406.60      1.10
          Angle(ijk) - Torsion Constants      0.00    -93.10   -400.71  -1017.50
          Angle(jkl) - Torsion Constants      0.00   -200.83      1.92      1.83
          Angle(ijk) - Angle(jkl) - Torsion Constants  -6807.06      1.92      1.83
          Bond(ij) - Bond(kl) Constants      0.00      1.01      1.10
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:   2 Style: Class 2 with explicit cross terms
          Normal Torsion Constants   -237.67    596.31      0.00      0.00      0.00      0.00
          Bond(jk) - Torsion Constants  -1106.98   -783.36  -1463.30      1.52
          Bond(ij) - Torsion Constants  -3171.52  -1756.83  -1000.60      1.01
          Bond(kl) - Torsion Constants   1348.27    977.05   -441.52      1.55
          Angle(ijk) - Torsion Constants   2154.12   1033.41    270.63  -4476.41
          Angle(jkl) - Torsion Constants  -3043.25   -760.01      1.92      1.73
          Angle(ijk) - Angle(jkl) - Torsion Constants  12337.66      1.92      1.73
          Bond(ij) - Bond(kl) Constants      0.00      1.01      1.55
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:   3 Style: Class 2 with explicit cross terms
          Normal Torsion Constants   -403.13   -293.38   -119.26      0.00      0.00      0.00
          Bond(jk) - Torsion Constants   -245.72   -714.72    642.61      1.52
          Bond(ij) - Torsion Constants    258.05      0.00    390.04      1.01
          Bond(kl) - Torsion Constants    370.52    252.77    528.98      1.53
          Angle(ijk) - Torsion Constants   -167.42   -472.17    435.99  -2319.33
          Angle(jkl) - Torsion Constants      0.00   -219.30      1.92      1.92
          Angle(ijk) - Angle(jkl) - Torsion Constants  -8355.76      1.92      1.92
          Bond(ij) - Bond(kl) Constants      0.00      1.01      1.53
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:   4 Style: Class 2 with explicit cross terms
          Normal Torsion Constants    953.04   2018.30   -301.38      0.00      0.00      0.00
          Bond(jk) - Torsion Constants    537.03   1419.72      0.00      1.55
          Bond(ij) - Torsion Constants   4243.73   -238.42      0.00      1.52
          Bond(kl) - Torsion Constants  -6084.29   5563.66    573.82      1.23
          Angle(ijk) - Torsion Constants   6377.52   -574.37      0.00   3584.76
          Angle(jkl) - Torsion Constants   8228.45  -1262.07      1.73      2.01
          Angle(ijk) - Angle(jkl) - Torsion Constants -13013.73      1.73      2.01
          Bond(ij) - Bond(kl) Constants      0.00      1.52      1.23
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:   5 Style: Class 2 with explicit cross terms
          Normal Torsion Constants  -1308.31    527.77   -105.12      0.00      0.00      0.00
          Bond(jk) - Torsion Constants  -2868.79    390.40   -205.82      1.55
          Bond(ij) - Torsion Constants      0.00      0.00      0.00      1.10
          Bond(kl) - Torsion Constants      0.00      0.00      0.00      1.23
          Angle(ijk) - Torsion Constants   6074.83    120.17    -21.44  -2155.03
          Angle(jkl) - Torsion Constants    566.32    -74.53      1.91      2.01
          Angle(ijk) - Angle(jkl) - Torsion Constants  -9791.09      1.91      2.01
          Bond(ij) - Bond(kl) Constants      0.00      1.10      1.23
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:   6 Style: Class 2 with explicit cross terms
          Normal Torsion Constants    871.12    931.45    -97.27      0.00      0.00      0.00
          Bond(jk) - Torsion Constants    342.09    472.42   -929.84      1.55
          Bond(ij) - Torsion Constants      0.00      0.00      0.00      1.53
          Bond(kl) - Torsion Constants      0.00      0.00      0.00      1.23
          Angle(ijk) - Torsion Constants   6653.53    667.82   -198.32   1476.09
          Angle(jkl) - Torsion Constants   1136.92   -280.44      1.82      2.01
          Angle(ijk) - Angle(jkl) - Torsion Constants -14463.45      1.82      2.01
          Bond(ij) - Bond(kl) Constants      0.00      1.53      1.23
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:   7 Style: Class 2 with explicit cross terms
          Normal Torsion Constants      0.00   -200.93   -125.60      0.00      0.00      0.00
          Bond(jk) - Torsion Constants  -5092.80   -940.81   -427.83      1.53
          Bond(ij) - Torsion Constants    468.54    646.28   -255.84      1.52
          Bond(kl) - Torsion Constants   -699.87    225.89   -482.28      1.10
          Angle(ijk) - Torsion Constants   -763.33   1045.43   -933.82   -965.37
          Angle(jkl) - Torsion Constants    761.01   -706.11      1.92      1.93
          Angle(ijk) - Angle(jkl) - Torsion Constants -13155.59      1.92      1.93
          Bond(ij) - Bond(kl) Constants      0.00      1.52      1.10
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:   8 Style: Class 2 with explicit cross terms
          Normal Torsion Constants   -314.71   -263.99      0.00      0.00      0.00      0.00
          Bond(jk) - Torsion Constants  -5749.15  -3006.52   -989.22      1.53
          Bond(ij) - Torsion Constants      0.00    194.64    149.61      1.52
          Bond(kl) - Torsion Constants    460.19   -117.65      0.00      1.51
          Angle(ijk) - Torsion Constants   -219.50    920.28    816.77  -1315.91
          Angle(jkl) - Torsion Constants   1081.31     90.73      1.92      1.94
          Angle(ijk) - Angle(jkl) - Torsion Constants -18841.03      1.92      1.94
          Bond(ij) - Bond(kl) Constants      0.00      1.52      1.51
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:   9 Style: Class 2 with explicit cross terms
          Normal Torsion Constants   -122.38     31.05    -69.59      0.00      0.00      0.00
          Bond(jk) - Torsion Constants  -7176.37   -267.81   -244.76      1.53
          Bond(ij) - Torsion Constants    107.19    157.00     39.10      1.10
          Bond(kl) - Torsion Constants    107.19    157.00     39.10      1.10
          Angle(ijk) - Torsion Constants   -406.85    280.24   -124.09   -406.85
          Angle(jkl) - Torsion Constants    280.24   -124.09      1.93      1.93
          Angle(ijk) - Angle(jkl) - Torsion Constants  -6322.41      1.93      1.93
          Bond(ij) - Bond(kl) Constants      0.00      1.10      1.10
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:  10 Style: Class 2 with explicit cross terms
          Normal Torsion Constants      2.42    132.80   -150.41      0.00      0.00      0.00
          Bond(jk) - Torsion Constants  -6564.56    -60.49    169.13      1.53
          Bond(ij) - Torsion Constants    193.34    293.58      3.07      1.10
          Bond(kl) - Torsion Constants    339.52    363.67     84.64      1.51
          Angle(ijk) - Torsion Constants    334.04    381.79   -227.96   -108.04
          Angle(jkl) - Torsion Constants    204.51     33.92      1.93      1.94
          Angle(ijk) - Angle(jkl) - Torsion Constants -10149.22      1.93      1.94
          Bond(ij) - Bond(kl) Constants      0.00      1.10      1.51
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:  11 Style: Class 2 with explicit cross terms
          Normal Torsion Constants   -642.46    299.36    119.72      0.00      0.00      0.00
          Bond(jk) - Torsion Constants  -6864.88   -444.99    106.58      1.53
          Bond(ij) - Torsion Constants      0.00      0.00      0.00      1.10
          Bond(kl) - Torsion Constants      0.00      0.00      0.00      1.55
          Angle(ijk) - Torsion Constants   1978.55   1118.90    184.68    834.08
          Angle(jkl) - Torsion Constants   -230.32    181.66      1.93      1.82
          Angle(ijk) - Angle(jkl) - Torsion Constants  -7853.70      1.93      1.82
          Bond(ij) - Bond(kl) Constants      0.00      1.10      1.55
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:  12 Style: Class 2 with explicit cross terms
          Normal Torsion Constants     48.91     36.33   -129.88      0.00      0.00      0.00
          Bond(jk) - Torsion Constants      0.00      0.00      0.00      1.53
          Bond(ij) - Torsion Constants      0.00      0.00      0.00      1.55
          Bond(kl) - Torsion Constants      0.00      0.00      0.00      1.51
          Angle(ijk) - Torsion Constants      0.00      0.00      0.00      0.00
          Angle(jkl) - Torsion Constants      0.00      0.00      1.82      1.94
          Angle(ijk) - Angle(jkl) - Torsion Constants      0.00      1.82      1.94
          Bond(ij) - Bond(kl) Constants      0.00      1.55      1.51
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:  13 Style: Class 2 with explicit cross terms
          Normal Torsion Constants    445.70     80.16    -37.19      0.00      0.00      0.00
          Bond(jk) - Torsion Constants  -1335.54    751.05   -648.75      1.51
          Bond(ij) - Torsion Constants   -655.39    345.36   -289.20      1.53
          Bond(kl) - Torsion Constants     93.04    534.32     58.27      1.44
          Angle(ijk) - Torsion Constants    779.99    666.81    124.50     40.41
          Angle(jkl) - Torsion Constants    634.30   -193.03      1.94      2.17
          Angle(ijk) - Angle(jkl) - Torsion Constants  -8202.18      1.94      2.17
          Bond(ij) - Bond(kl) Constants      0.00      1.53      1.44
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:  14 Style: Class 2 with explicit cross terms
          Normal Torsion Constants     -8.30     95.06     26.22      0.00      0.00      0.00
          Bond(jk) - Torsion Constants   -978.00    854.86    474.94      1.51
          Bond(ij) - Torsion Constants   -202.85    253.47      3.07      1.10
          Bond(kl) - Torsion Constants   -347.12    103.01    191.78      1.44
          Angle(ijk) - Torsion Constants    438.55    305.25    180.15  -1158.81
          Angle(jkl) - Torsion Constants    353.76    112.82      1.91      2.17
          Angle(ijk) - Angle(jkl) - Torsion Constants  -6211.40      1.91      2.17
          Bond(ij) - Bond(kl) Constants      0.00      1.10      1.44
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:  15 Style: Class 2 with explicit cross terms
          Normal Torsion Constants      0.00    583.73      0.00      0.00      0.00      0.00
          Bond(jk) - Torsion Constants      0.00   6932.56      0.00      1.44
          Bond(ij) - Torsion Constants      0.00     -4.73      0.00      1.51
          Bond(kl) - Torsion Constants      0.00   -501.20      0.00      1.10
          Angle(ijk) - Torsion Constants      0.00   2396.37      0.00      0.00
          Angle(jkl) - Torsion Constants   1376.70      0.00      2.17      2.11
          Angle(ijk) - Angle(jkl) - Torsion Constants  -2360.74      2.17      2.11
          Bond(ij) - Bond(kl) Constants      0.00      1.51      1.10
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:  16 Style: Class 2 with explicit cross terms
          Normal Torsion Constants   -330.76   3163.32    353.91      0.00      0.00      0.00
          Bond(jk) - Torsion Constants -10092.66  -1102.20  -4862.08      1.44
          Bond(ij) - Torsion Constants   1061.69   3022.62    364.23      1.51
          Bond(kl) - Torsion Constants   3005.91  -1938.74    -10.01      1.44
          Angle(ijk) - Torsion Constants   6816.47   2351.73    210.09  -3291.74
          Angle(jkl) - Torsion Constants   4954.47   3711.32      2.17      2.09
          Angle(ijk) - Angle(jkl) - Torsion Constants  -6638.53      2.17      2.09
          Bond(ij) - Bond(kl) Constants      0.00      1.51      1.44
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:  17 Style: Class 2 with explicit cross terms
          Normal Torsion Constants   -276.92   2073.96     80.77      0.00      0.00      0.00
          Bond(jk) - Torsion Constants  -7376.15   3463.79  -1048.25      1.44
          Bond(ij) - Torsion Constants    703.60   -422.00   -439.76      1.10
          Bond(kl) - Torsion Constants   3422.98  -3995.39   -517.61      1.44
          Angle(ijk) - Torsion Constants   2105.61   1488.62  -1068.28   1413.28
          Angle(jkl) - Torsion Constants   3504.60    698.46      2.11      2.09
          Angle(ijk) - Angle(jkl) - Torsion Constants  -7066.57      2.11      2.09
          Bond(ij) - Bond(kl) Constants      0.00      1.10      1.44
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:  18 Style: Class 2 with explicit cross terms
          Normal Torsion Constants    388.28   1487.71     44.48      0.00      0.00      0.00
          Bond(jk) - Torsion Constants   7385.56  12893.62  -2445.58      1.44
          Bond(ij) - Torsion Constants  -1925.61  -2166.50   -729.76      1.44
          Bond(kl) - Torsion Constants  -1925.61  -2166.50   -729.76      1.44
          Angle(ijk) - Torsion Constants   2658.85   -751.65    375.55   2658.85
          Angle(jkl) - Torsion Constants   -751.65    375.55      2.09      2.09
          Angle(ijk) - Angle(jkl) - Torsion Constants -10994.48      2.09      2.09
          Bond(ij) - Bond(kl) Constants -46451.87      1.44      1.44
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Type:  19 Style: Class 2 with explicit cross terms
          Normal Torsion Constants      0.00    858.84      0.00      0.00      0.00      0.00
          Bond(jk) - Torsion Constants      0.00   4539.27      0.00      1.44
          Bond(ij) - Torsion Constants      0.00    385.21      0.00      1.10
          Bond(kl) - Torsion Constants      0.00    385.21      0.00      1.10
          Angle(ijk) - Torsion Constants      0.00   1523.99      0.00      0.00
          Angle(jkl) - Torsion Constants   1523.99      0.00      2.11      2.11
          Angle(ijk) - Angle(jkl) - Torsion Constants  -2457.06      2.11      2.11
          Bond(ij) - Bond(kl) Constants      0.00      1.10      1.10
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Improper Torsion Types
Type:   1 Style: Wilson Harmonic  Angle:0.0000 k    22217.0
Type:   2 Style: Wilson Harmonic  Angle:0.0000 k     3731.0
Type:   3 Style: Wilson Harmonic  Angle:0.0000 k     2349.8
 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   165.1935 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    0.01250    0.00000    0.00000
Box idim hinverse:    1 2    0.00000    0.01250    0.00000
Box idim hinverse:    1 3    0.00000    0.00000    0.01250
Box:     1 Initial calp:    0.07000
Box:     1 Initial kmax:     5
 Finished initconf
Energies exclusively from internal potentials
Nonbonded Force Field
Lennard-Jones 9-6 potential
u(r) = epsilon*[2*(Ro/r)^9 - 3*(Ro/r)^6] - S
Num. Atom(i)    Num. Atom(j)         Ro epsilon       S
   1 no name       1 no name      3.700  75.482   0.000
   1 no name       2 no name      3.297   1.161   0.000
   1 no name       3 no name      3.870  44.001   0.000
   1 no name       4 no name      3.435  22.818   0.000
   1 no name       5 no name      3.811  66.615   0.000
   1 no name       6 no name      3.650  79.355   0.000
   1 no name       7 no name      3.870  47.903   0.000
   2 no name       2 no name      1.098   6.542   0.000
   2 no name       3 no name      3.573   0.547   0.000
   2 no name       4 no name      2.669   0.798   0.000
   2 no name       5 no name      3.482   0.881   0.000
   2 no name       6 no name      3.204   1.334   0.000
   2 no name       7 no name      3.573   0.596   0.000
   3 no name       3 no name      4.010  27.174   0.000
   3 no name       4 no name      3.669  11.742   0.000
   3 no name       5 no name      3.961  40.387   0.000
   3 no name       6 no name      3.831  45.343   0.000
   3 no name       7 no name      4.010  29.583   0.000
   4 no name       4 no name      2.995  10.064   0.000
   4 no name       5 no name      3.590  18.454   0.000
   4 no name       6 no name      3.361  25.194   0.000
   4 no name       7 no name      3.669  12.783   0.000
   5 no name       5 no name      3.908  60.386   0.000
   5 no name       6 no name      3.768  69.074   0.000
   5 no name       7 no name      3.961  43.968   0.000
   6 no name       6 no name      3.596  84.037   0.000
   6 no name       7 no name      3.831  49.363   0.000
   7 no name       7 no name      4.010  32.206   0.000

Number of MC cycles:                    0
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         6608.831 [K]        13.13317 [kcal/mol]
    regular              5169.530 [K]        10.27297 [kcal/mol]
    bond-bond(1-2)       1439.300 [K]         2.86020 [kcal/mol]
 total angle             3706.739 [K]         7.36609 [kcal/mol]
    regular              3508.284 [K]         6.97172 [kcal/mol]
    angle-angle           198.454 [K]         0.39437 [kcal/mol]
 total torsion          14000.110 [K]        27.82124 [kcal/mol]
    regular             13986.776 [K]        27.79474 [kcal/mol]
    improper               13.333 [K]         0.02650 [kcal/mol]
 total nonbond           -540.834 [K]        -1.07475 [kcal/mol]
    intramolecular       -540.834 [K]        -1.07475 [kcal/mol]
    2-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
 total coulombic       -46370.378 [K]       -92.14795 [kcal/mol]
    real space         -34631.430 [K]       -68.82013 [kcal/mol]
      intramolec.      -34631.430 [K]       -68.82013 [kcal/mol]
      intermolec.           0.000 [K]         0.00000 [kcal/mol]
    self                -7202.968 [K]       -14.31385 [kcal/mol]
    correction          -4688.232 [K]        -9.31653 [kcal/mol]
    recip sum             152.253 [K]         0.30256 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical            -22595.5332 [K]           -44.902202 [kcal/mol]
 initial virial pressure in box  1 =           7.97

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

Cycle      Box   Energy [K]  Volume [A^3] Press. [kPa] Molecules

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

 Final hmatrix (general box dimensions) 
Box:     1
  hmatrix(1,x)      80.00000       0.00000       0.00000
  hmatrix(2,x)       0.00000      80.00000       0.00000
  hmatrix(3,x)       0.00000       0.00000      80.00000

Final Energies for Box     1
Total molecules in this box          1
Molecules of type   1 :          1
 total vibration         6608.831 [K]        13.13317 [kcal/mol]
    regular              5169.530 [K]        10.27297 [kcal/mol]
    bond-bond(1-2)       1439.300 [K]         2.86020 [kcal/mol]
 total angle             3706.739 [K]         7.36609 [kcal/mol]
    regular              3508.284 [K]         6.97172 [kcal/mol]
    angle-angle           198.454 [K]         0.39437 [kcal/mol]
 total torsion          14000.110 [K]        27.82124 [kcal/mol]
    regular             13986.776 [K]        27.79474 [kcal/mol]
    improper               13.333 [K]         0.02650 [kcal/mol]
 total nonbond           -540.834 [K]        -1.07475 [kcal/mol]
    intramolecular       -540.834 [K]        -1.07475 [kcal/mol]
    2-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
 total coulombic       -46370.378 [K]       -92.14795 [kcal/mol]
    real space         -34631.430 [K]       -68.82013 [kcal/mol]
      intramolec.      -34631.430 [K]       -68.82013 [kcal/mol]
      intermolec.           0.000 [K]         0.00000 [kcal/mol]
    self                -7202.968 [K]       -14.31385 [kcal/mol]
    correction          -4688.232 [K]        -9.31653 [kcal/mol]
    recip sum             152.253 [K]         0.30256 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical            -22595.5332 [K]           -44.902202 [kcal/mol]
