 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: npt                           
 temperature:  300.000    
 pressure:  100.000    
 nmolty:            1
 nmolectyp:          100
 numboxes:            2
 stepstyle: cycles  
 nstep:            1
 printfreq:            1
 blocksize:           20
 moviefreq:         1000
 backupfreq:        10000
 runoutput: none                
No output of updates or block averages
 pdb_output_freq:         1000
 pressurefreq:            1
 trmaxdispfreq:           10
 volmaxdispfreq:           10
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
/towheebase/ForceFields/towhee_ff_Weiner1984                                                        
 classical_potential: 12-6 plus 12-10 H-bond        
 READCLASSICAL: pot_num:     5 potential name: 12-6 plus 12-10 H-bond        
 classical_mixrule: Lorentz-Berthelot             
 lshift:  F
 ltailc:  T
 rmin:  0.00000    
 rcut:  9.00000    
 rcutin:  5.00000    
 electrostatic_form: none                                              
 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:  F
 initboxtype: dimensions          
initstyle Box:    1
 full cbmc           
initstyle Box:    2
 full cbmc           
Box:  1 initlattice: simple cubic        
Box:  2 initlattice: simple cubic        
Box:  1 initmol:        50
Box:  2 initmol:        50
Box:  1 inix,iniy,iniz:         4          4          4
Box:  2 inix,iniy,iniz:         4          4          4
Box idim hmatrix:    1 1   30.00000    0.00000    0.00000
Box idim hmatrix:    1 2    0.00000   30.00000    0.00000
Box idim hmatrix:    1 3    0.00000    0.00000   30.00000
Box idim hmatrix:    2 1   50.00000    0.00000    0.00000
Box idim hmatrix:    2 2    0.00000   50.00000    0.00000
Box idim hmatrix:    2 3    0.00000    0.00000   50.00000
itest:  1 pairbox:  1   2
 pmvol: 0.500000E-01
 pmvlpr: 0.500000     1.00000    
 rmvol: 0.100000    
 tavol: 0.500000    
 pmcell:  0.00000    
 pmcellpr: 0.500000     1.00000    
 rmcell:  1.00000    
 tacell: 0.500000    
 pm2boxrbswap:  0.00000    
 pm2rbswmt:  1.00000    
 pm2rbswpr:  1.00000    
 pm2boxcbswap:  0.00000    
 pm2cbswmt:  1.00000    
 pm2cbswpr:  1.00000    
 pm1boxcbswap: 0.100000    
 pm1cbswmt:  1.00000    
 pmavb1: 0.150000    
 pmavb1in: 0.500000    
 pmavb1mt:  1.00000    
moltyp:  1 pmavb1ct: 1.000000
 avb1rad:  3.00000    
 pmavb2: 0.200000    
 pmavb2in: 0.500000    
 pmavb2mt:  1.00000    
moltyp:  1 pmavb2ct: 1.000000
 avb2rad:  3.00000    
 pmavb3: 0.250000    
 pmavb3mt:  1.00000    
moltyp:  1 pmavb3ct: 1.000000
 avb3rad:  3.00000    
 pmcb: 0.500000    
 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: 0.500000     1.00000    
 planewidth:  3.00000    
 pmrow:  0.00000    
 pmrowbox: 0.500000     1.00000    
 rowwidth:  3.00000    
 pmtraat:  0.00000    
 pmtamt:  1.00000    
 rmtraa: 0.500000    
 tatraa: 0.500000    
 pmtracm: 0.750000    
 pmtcmt:  1.00000    
 rmtrac: 0.500000    
 tatrac: 0.500000    
 pmrotate:  1.00000    
 pmromt:  1.00000    
 rmrot: 0.500000E-01
 tarot: 0.500000    
cbmc_formulation: Martin and Frischknecht 2006                                
 Coupled to pre-nonbond formulation from
 M.G. Martin; A.L. Frischknecht; Mol. Phys. 104 2439-2456 (2006)
cbmc_setting_style: Martin and Frischknecht       
 input_style: basic connectivity map                            
 nunit:            7
 nmaxcbmc:            7
 lpdbnames:  F
   using the Weiner1984 force field
 charge_assignment: none                          
   Building the input file for molecule type:     1
unit:    1 name:HO        
unit:    2 name:OH        
unit:    3 name:CH        
unit:    4 name:C2        
unit:    5 name:CH        
unit:    6 name:OH        
unit:    7 name:HO        
 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:     47 Style: Standard Harmonic Length: 1.5260 Constant:   130836.3
Type:     51 Style: Standard Harmonic Length: 1.4250 Constant:   194241.6
Type:     64 Style: Standard Harmonic Length: 0.9600 Constant:   278278.8
Angle Types
Type:   2 Style: Standard Harmonic  Angle:    112.400 Constant:    31702.6
Type:  24 Style: Standard Harmonic  Angle:    109.500 Constant:    40257.3
Type:  34 Style: Standard Harmonic  Angle:    108.500 Constant:    27676.9
Torsion Types
Type:  15 Style: Amber Cosine Series / Total Torsions n:   1
          Index  1    k:    1006.4 m:3.0 d: 0.0000000
          with 1-4 vdw and scaled (0.500) 1-4 coulomb
Type:  23 Style: Amber Cosine Series / Total Torsions n:   1
          Index  1    k:     251.6 m:3.0 d: 0.0000000
          with 1-4 vdw and scaled (0.500) 1-4 coulomb
Improper Torsion Types
   No Improper Types
 Isobaric-isothermal Gibbs ensemble
 3-dimensional periodic box
 Additional Center-of-Mass cutoff
 Dual Cutoff Configurational-bias Monte Carlo
 Coupled-decoupled Configurational-bias MC

Molecular mass for molecule type     1 is    74.0784 g/mol
 Reading in initial conformation from towhee_inital
Initial version:    4
 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
 new maximum displacements read from towhee_initial
box:     1
molecule type:     1
 Max displacement for Atom translate:   0.500000
 Max displacement for COM translate:   0.859867
 Max displacement for rotation:   0.332233
box:     2
molecule type:     1
 Max displacement for Atom translate:   0.500000
 Max displacement for COM translate:  18.000000
 Max displacement for rotation:   3.141593
 Max disp. for 3D Volume:             0.5267E+03  0.5995E+06
 Max disp. for unit cell perturbation
    Box   1 idim 1 rmcell:   0.1000E+01  0.1000E+01  0.1000E+01
    Box   1 idim 2 rmcell:   0.1000E+01  0.1000E+01  0.1000E+01
    Box   1 idim 3 rmcell:   0.1000E+01  0.1000E+01  0.1000E+01
    Box   2 idim 1 rmcell:   0.1000E+01  0.1000E+01  0.1000E+01
    Box   2 idim 2 rmcell:   0.1000E+01  0.1000E+01  0.1000E+01
    Box   2 idim 3 rmcell:   0.1000E+01  0.1000E+01  0.1000E+01

 new box dimensions read from towhee_initial
 Box  1 hmatrix(1,x):       20.52352       0.00000       0.00000
 Box  1 hmatrix(2,x):        0.00000      20.52352       0.00000
 Box  1 hmatrix(3,x):        0.00000       0.00000      20.52352
 Box  2 hmatrix(1,x):      129.51811       0.00000       0.00000
 Box  2 hmatrix(2,x):        0.00000     129.51811       0.00000
 Box  2 hmatrix(3,x):        0.00000       0.00000     129.51811

Energies exclusively from internal potentials
Nonbonded Force Field
12-6 LJ plus 12-10 Hydrogen bond potential
    with tail corrections
u(r) = 4*epsilon[(sigma/r)^12 - (sigma/r)^6] + C/(r^12) - D/(r^10) - shift
Num. Atom(i)    Num. Atom(j)      sigma epsilon   shift 1-4 sig 1-4 eps         C         D     1-4 C     1-4 D
   3 C2            3 C2           3.430  60.386   0.000   3.430  30.193 0.000E+00 0.000E+00 0.000E+00 0.000E+00
   3 C2           12 CH           3.363  52.296   0.000   3.363  26.148 0.000E+00 0.000E+00 0.000E+00 0.000E+00
   3 C2           23 HO           2.606  24.652   0.000   2.606  12.326 0.000E+00 0.000E+00 0.000E+00 0.000E+00
   3 C2           36 OH           3.185  67.514   0.000   3.185  33.757 0.000E+00 0.000E+00 0.000E+00 0.000E+00
  12 CH           12 CH           3.296  45.289   0.000   3.296  22.645 0.000E+00 0.000E+00 0.000E+00 0.000E+00
  12 CH           23 HO           2.539  21.350   0.000   2.539  10.675 0.000E+00 0.000E+00 0.000E+00 0.000E+00
  12 CH           36 OH           3.118  58.468   0.000   3.118  29.234 0.000E+00 0.000E+00 0.000E+00 0.000E+00
  23 HO           23 HO           1.782  10.064   0.000   1.782   5.032 0.000E+00 0.000E+00 0.000E+00 0.000E+00
  23 HO           36 OH           2.361  27.562   0.000   2.361  13.781 0.380E+07 0.120E+07 0.190E+07 0.600E+06
  36 OH           36 OH           2.940  75.482   0.000   2.940  37.741 0.000E+00 0.000E+00 0.000E+00 0.000E+00

Number of MC cycles:                    1
Number of molecules:                  100
Temperature [K]:       300.00000
External pressure [kPa]:       100.00000

Initial Energies for Box     1
Total molecules in this box         50
Molecules of type   1 :         50
 total vibration        46191.291 [K]        91.79206 [kcal/mol]
    regular             46191.291 [K]        91.79206 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle            35311.184 [K]        70.17094 [kcal/mol]
    regular             35311.184 [K]        70.17094 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion          58639.351 [K]       116.52905 [kcal/mol]
    regular             58639.351 [K]       116.52905 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond         -87739.215 [K]      -174.35676 [kcal/mol]
    intramolecular      -3119.988 [K]        -6.20009 [kcal/mol]
    2-body nonbond     -79117.872 [K]      -157.22429 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.       -5501.355 [K]       -10.93238 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical             52402.6112 [K]           104.135299 [kcal/mol]
Initial Energies for Box     2
Total molecules in this box         50
Molecules of type   1 :         50
 total vibration        45825.383 [K]        91.06493 [kcal/mol]
    regular             45825.383 [K]        91.06493 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle            35632.541 [K]        70.80955 [kcal/mol]
    regular             35632.541 [K]        70.80955 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion          59175.856 [K]       117.59520 [kcal/mol]
    regular             59175.856 [K]       117.59520 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond          -2571.788 [K]        -5.11070 [kcal/mol]
    intramolecular      -2530.231 [K]        -5.02812 [kcal/mol]
    2-body nonbond        -19.667 [K]        -0.03908 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.         -21.889 [K]        -0.04350 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical            138061.9915 [K]           274.358977 [kcal/mol]
 initial virial pressure in box  1 =       -6110.96
 initial virial pressure in box  2 =          94.76

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

Cycle      Box   Energy [K]  Volume [A^3] Press. [kPa] Molecules
         1 B: 1  0.5451E+05  0.8390E+04      47118.9    50
           B: 2  0.1300E+06  0.2173E+07         91.0    50

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

 Final hmatrix (general box dimensions) 
Box:     1
  hmatrix(1,x)      20.31970       0.00000       0.00000
  hmatrix(2,x)       0.00000      20.31970       0.00000
  hmatrix(3,x)       0.00000       0.00000      20.31970
Box:     2
  hmatrix(1,x)     129.51811       0.00000       0.00000
  hmatrix(2,x)       0.00000     129.51811       0.00000
  hmatrix(3,x)       0.00000       0.00000     129.51811

* 3D Volume Change Moves *
 Box  1 Tries:        2 Acp. Ratio:  1.000 Max Disp.: 0.527E+03
 Box  2 Tries:        1 Acp. Ratio:  0.000 Max Disp.: 0.599E+06

* Configurational-Bias SWAP Moves *
Molecule type:     1
  From box  1 to box  1 Attempted:       4 Grown:       4 Accepted:       1
  From box  2 to box  2 Attempted:       4 Grown:       4 Accepted:       4

* Aggregation-Volume-Bias-1 Moves *
 Box Moved Around From To  Attempted  Accepted  Percent
   1     1      1  out out         3         0     0.00

* Aggregation-Volume-Bias-2 Moves 
 Box Moved Around From To  Attempted  Accepted  Percent
   2     1      1   in out         2         0     0.00
   2     1      1  out  in         1         0     0.00

* Aggregation-Volume-Bias-3 Moves 
 Box Moved Around Attempted  Accepted  Percent
   1     1     1         2         0     0.00
 Box Moved Around Attempted  Accepted  Percent
   2     1     1         4         0     0.00

* Configurational-Bias REGROWTH Moves *
 Molecule type:    1 Box:    1
     Length  Attempts  Regrown  Accepted  %Regrown   %Accep.
        1         2         2         2    100.00    100.00
        2         2         2         1    100.00     50.00
        3         2         2         0    100.00      0.00
        4         3         3         1    100.00     33.33
        5         2         2         1    100.00     50.00
        6         2         2         0    100.00      0.00
 Molecule type:    1 Box:    2
     Length  Attempts  Regrown  Accepted  %Regrown   %Accep.
        2         3         3         3    100.00    100.00
        3         3         3         2    100.00     66.67
        5         4         4         4    100.00    100.00
        6         2         2         2    100.00    100.00

* COM Translation Moves *
Molecule:  1 Box: 1 Attempts:             13. Accepted:              7. Accepted:  53.846 %
Molecule:  1 Box: 2 Attempts:             11. Accepted:             10. Accepted:  90.909 %

* Rotation Moves *
Molecule:  1 Box: 1 Attempts:             14. Accepted:              5. Accepted:  35.714 %
Molecule:  1 Box: 2 Attempts:             14. Accepted:             14. Accepted: 100.000 %

Final Energies for Box     1
Total molecules in this box         50
Molecules of type   1 :         50
 total vibration        49375.774 [K]        98.12032 [kcal/mol]
    regular             49375.774 [K]        98.12032 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle            35909.588 [K]        71.36010 [kcal/mol]
    regular             35909.588 [K]        71.36010 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion          55902.971 [K]       111.09127 [kcal/mol]
    regular             55902.971 [K]       111.09127 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond         -86678.348 [K]      -172.24859 [kcal/mol]
    intramolecular      -3006.460 [K]        -5.97449 [kcal/mol]
    2-body nonbond     -78003.315 [K]      -155.00942 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.       -5668.573 [K]       -11.26468 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical             54509.9835 [K]           108.323103 [kcal/mol]
Final Energies for Box     2
Total molecules in this box         50
Molecules of type   1 :         50
 total vibration        45823.305 [K]        91.06080 [kcal/mol]
    regular             45823.305 [K]        91.06080 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle            36189.644 [K]        71.91663 [kcal/mol]
    regular             36189.644 [K]        71.91663 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion          50574.174 [K]       100.50180 [kcal/mol]
    regular             50574.174 [K]       100.50180 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond          -2620.386 [K]        -5.20727 [kcal/mol]
    intramolecular      -2286.020 [K]        -4.54281 [kcal/mol]
    2-body nonbond       -312.477 [K]        -0.62096 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.         -21.889 [K]        -0.04350 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical            129966.7379 [K]           258.271961 [kcal/mol]
Averages               Units Type       Box  1      Box  2
 Volume                 nm^3       0.85206E+01 0.21727E+04
 Volume^2               nm^6       0.72619E+02 0.47204E+07
 Molecule Number                1       50.000      50.000
 Molar Volume         ml/mol       0.10260E+03 0.26168E+05
 Specific Density       g/ml        0.72202671  0.00283091
 Number Density         nm-3    1      5.86956     0.02301
 Mole Fraction                  1    1.0000000   1.0000000
 Radius of Gyration        A    1    1.6933670   1.6808310
 Virial Pressure         kPa       0.47119E+05 0.90961E+02
 Virial S_xx             kPa       0.38398E+05 0.93224E+02
 Virial S_yy             kPa       0.54621E+05 0.90223E+02
 Virial S_zz             kPa       0.10427E+06 0.90271E+02
 Virial S_xy             kPa       0.22354E+05 0.98201E+02
 Virial S_xz             kPa       -.26788E+05 0.98166E+02
 Virial S_yz             kPa       0.78469E+05 0.90078E+02
 Virial P_tail           kPa       -.18646E+05 -.27803E+00
 Virial p_i <x_i><p_v>   kPa    1  0.47119E+05 0.90961E+02
 Ideal Pressure          kPa       0.24319E+05 0.95348E+02
 Ideal p_i <N/V>kT       kPa    1  0.24319E+05 0.95348E+02
 -<dU/dV>                kPa       -.19901E+05 -.99037E+00
 Thermodynamic Pressure  kPa       0.44175E+04 0.94358E+02
 Thermo p_i <x_1><p_t>   kPa    1  0.44175E+04 0.94358E+02
 Total Classical           K        0.5219E+05  0.1357E+06
 Inter vdw                 K       -0.8400E+05 -0.1620E+03
 Angle                     K        0.3554E+05  0.3684E+05
 Torsion                   K        0.5662E+05  0.5529E+05
 Intra vdw                 K       -0.3123E+04 -0.2568E+04
 External Field            K        0.0000E+00  0.0000E+00
 Vibration                 K        0.4715E+05  0.4628E+05
 Coulomb                   K        0.0000E+00  0.0000E+00
 Tail vdw                  K       -0.5583E+04 -0.2189E+02
 Solvation                 K        0.0000E+00  0.0000E+00
 G: Sum{<u_i><N_i>}   kJ/mol        0.0000E+00  0.0000E+00
 U                    kJ/mol        0.4339E+03  0.1128E+04
 pV: <p><V>           kJ/mol        0.2417E+03  0.1190E+03
 H: <U> + <p><V>      kJ/mol        0.6756E+03  0.1247E+04
 H: <U + pV>          kJ/mol        0.6912E+03  0.1200E+04
 S: (<H> - <G>)/T   kJ/K mol        0.2252E+01  0.4157E+01
 Z: <p><V>/<N>RT                      1.938038    0.953986
 H_vap (Direct)       kJ/mol        0.1017E+02
 H_vap (vapor p)      kJ/mol        0.1492E+02
 H_vap (pV/n=RT)      kJ/mol        0.1638E+02
