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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: H6O3 
   -------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.H6O3.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) = -229.35225530 hartree
          min(V1) = -229.27805267 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |   46.56 |     54.03  |    1   |   C1  
          ------------------------------------------------------------------------
          weight: equals 2 if the structure has a conformational enantiomer,
                  equals 1 otherwise
          PGS   : point group of symmetry
       
       ------------------
       Conformation: 001
       ------------------
        | Molecular formula     : H(6)O(3)
        | Number of atoms       : 9
        | Number of electrons   : 30
        | Vibrational DOFs      : 21
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -229.35225530 hartree
        | Total mass [root]     : 54.0317 amu
        | Total mass            : 54.0317 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    O    +1.31338840   -0.93450407   -0.08790321  [ 15.995 amu]
        |    H    -0.59534894   -1.07352126   -0.08831655  [  1.008 amu]
        |    H    +1.88300022   -1.19787217   +0.63233675  [  1.008 amu]
        |    O    +0.15746092   +1.59465900   +0.14748620  [ 15.995 amu]
        |    H    +1.21067774   +0.02790889   -0.01042773  [  1.008 amu]
        |    H    +0.09985180   +2.19500845   -0.59379659  [  1.008 amu]
        |    O    -1.47072085   -0.65503055   -0.09981241  [ 15.995 amu]
        |    H    -1.97027404   -1.06210394   +0.60541510  [  1.008 amu]
        |    H    -0.62994565   +1.02925239   +0.09325895  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.748E+05  +4.811E+05  +9.353E+05  [ 2.137E+17]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |     184.23    189.91    197.32    207.77    226.51    258.16
        |     358.65    371.89    466.74    607.68    683.84    917.23
        |    1654.70   1659.98   1679.36   3621.70   3687.17   3699.18
        |    3962.93   3967.30   3968.92
        | Vibrational zero-point energies [kcal/mol]:
        |       0.26      0.27      0.28      0.30      0.32      0.37
        |       0.51      0.53      0.67      0.87      0.98      1.31
        |       2.37      2.37      2.40      5.18      5.27      5.29
        |       5.67      5.67      5.67
        | Vibrational zero-point energy:    +0.07420263 hartree  = 
        |                                        +46.56 kcal/mol = 
        |                                         +2.02 eV       = 
        |                                     +16285.60 cm^-1 
        | V0 + zero-point energy (V1)  :  -229.27805267 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  5.694E+01 |   3.843E+26 |  6.723E+04 |  2.058E-33 |  2.781E+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 |  7.879E-27 |  1.065E+08 |  5.317E-02 |  7.185E+32 
        | ---------------------------------------------------------------
        |            |          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 |  -229.34948483 |  -229.30733947 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.H6O3.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time:  3.5 msecs |
                                                            ----------------------------
