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  Program version: Pilgrim vv2023.1a (2023-Jun-23)
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          A Thermal Rate Constant Calculator and            
              Kinetic Monte Carlo Simulator                 
                                                            
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  Current date (YY-MM-DD)   : 2025-07-22
  Current time (HH:MM:SS)   : 13:23:39
  Python interpreter version: 3.10.12
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   -------------------------
    Analysis of STRUC: H4O2 
   -------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.H4O2.slevel.txt
   
       Number of conformers: 1
       
          V0 = electronic energy
          V1 = electronic energy + zero-point energy (ZPE)
       
          ZPE is calculated using scaled frequencies
          Frequency scale factor: 1.00000
       
          min(V0) = -152.89168210 hartree
          min(V1) = -152.84475936 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |   29.44 |     36.02  |    1   |   Cs  
          ------------------------------------------------------------------------
          weight: equals 2 if the structure has a conformational enantiomer,
                  equals 1 otherwise
          PGS   : point group of symmetry
       
       ------------------
       Conformation: 001
       ------------------
        | Molecular formula     : H(4)O(2)
        | Number of atoms       : 6
        | Number of electrons   : 20
        | Vibrational DOFs      : 12
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -152.89168210 hartree
        | Total mass [root]     : 36.0211 amu
        | Total mass            : 36.0211 amu
        | Point group symmetry  : Cs
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    O    +1.47767794   -0.00213417   -0.12133101  [ 15.995 amu]
        |    H    -1.72109321   +0.74823331   -0.39539727  [  1.008 amu]
        |    H    +1.88565101   +0.02433772   +0.74192060  [  1.008 amu]
        |    O    -1.41299429   +0.00211420   +0.11846536  [ 15.995 amu]
        |    H    -1.71951630   -0.77425892   -0.34946890  [  1.008 amu]
        |    H    +0.52838226   +0.00200478   +0.04842545  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +1.537E+04  +5.075E+05  +5.077E+05  [ 3.961E+15]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |     134.93    146.84    157.93    194.24    383.08    638.66
        |    1640.63   1664.48   3778.83   3890.76   3973.00   3993.32
        | Vibrational zero-point energies [kcal/mol]:
        |       0.19      0.21      0.23      0.28      0.55      0.91
        |       2.35      2.38      5.40      5.56      5.68      5.71
        | Vibrational zero-point energy:    +0.04692274 hartree  = 
        |                                        +29.44 kcal/mol = 
        |                                         +1.28 eV       = 
        |                                     +10298.35 cm^-1 
        | V0 + zero-point energy (V1)  :  -152.84475936 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  3.100E+01 |   2.092E+26 |  9.154E+03 |  4.126E-21 |  1.579E+01 |  1.000E+00 
        | ------------------------------------------------------------------------------------------
        |   Qtr : translational pfn per volume unit
        |   Qrot: rotational pfn (rigid-rotor); includes rotational symmetry number
        |   Qvib: vibrational pfn (harmonic-oscillator) relative to V0 and to V1
        |   Qel : electronic pfn
        | 
        | ---------------------------------------------------------------
        |    T (K)   | Qtot [V0]  | Qtot [V1]  | Qtot [V0]  | Qtot [V1]  
        | ---------------------------------------------------------------
        |     298.15 |  1.171E-15 |  4.481E+06 |  7.900E+09 |  3.024E+31 
        | ---------------------------------------------------------------
        |            |          in au          |        in cm^-3         
        | ---------------------------------------------------------------
        |   Qtot: total pfn per unit volume
        |         * [V0] --> from the bottom of the potential (V0)
        |         * [V1] --> from the zero-point energy (V1)
        |         * includes rotational symmetry number
        |   
        | 
        | Gibbs free energy (hartree):
        | -------------------------------------------
        |   T (K)  |   v = 1 cm^3   |   v = kbT/p0   
        | -------------------------------------------
        |   298.15 |  -152.91320027 |  -152.87105491 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.H4O2.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time:  2.2 msecs |
                                                            ----------------------------
