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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: R13 
   ------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.R13.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) = -806.26475740 hartree
          min(V1) = -805.99615818 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  168.55 |    243.10  |    1   |   C1  
          ------------------------------------------------------------------------
          weight: equals 2 if the structure has a conformational enantiomer,
                  equals 1 otherwise
          PGS   : point group of symmetry
       
       ------------------
       Conformation: 001
       ------------------
        | Molecular formula     : C(15)H(15)O(3)
        | Number of atoms       : 33
        | Number of electrons   : 129
        | Vibrational DOFs      : 93
        | Charge                : 0
        | Multiplicity          : 2
        | Electronic energy (V0): -806.26475740 hartree
        | Total mass [root]     : 243.1021 amu
        | Total mass            : 243.1021 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    O    -4.69285245   -1.90151618   -0.40164519  [ 15.995 amu]
        |    C    -3.62461629   -1.07003361   -0.28231609  [ 12.000 amu]
        |    C    -2.63092772   -0.98165408   -1.25105889  [ 12.000 amu]
        |    C    -1.56616682   -0.11925953   -1.06975182  [ 12.000 amu]
        |    C    -1.45387006   +0.67876175   +0.06665182  [ 12.000 amu]
        |    C    -2.45771874   +0.57252833   +1.02146248  [ 12.000 amu]
        |    C    -3.53260667   -0.28907830   +0.85757790  [ 12.000 amu]
        |    C    -0.26960274   +1.64123628   +0.19218626  [ 12.000 amu]
        |    C    -0.46399347   +2.76388022   -0.83786786  [ 12.000 amu]
        |    C    -0.18947406   +2.29252522   +1.58133593  [ 12.000 amu]
        |    C    +1.03474352   +0.86941243   -0.03405535  [ 12.000 amu]
        |    C    +2.03340184   +1.30440721   -0.90442784  [ 12.000 amu]
        |    C    +3.17580866   +0.55362215   -0.99400844  [ 12.000 amu]
        |    C    +3.44800999   -0.59720369   -0.31241358  [ 12.000 amu]
        |    C    +2.43414989   -1.02284647   +0.55759090  [ 12.000 amu]
        |    C    +1.26236954   -0.30359276   +0.68753555  [ 12.000 amu]
        |    O    +4.59861336   -1.29326396   -0.45704768  [ 15.995 amu]
        |    H    -4.64135910   -2.37494278   -1.23147542  [  1.008 amu]
        |    H    -2.68721762   -1.59178842   -2.14556022  [  1.008 amu]
        |    H    -0.79326678   -0.07771085   -1.82738784  [  1.008 amu]
        |    H    -2.41775631   +1.16722866   +1.92319232  [  1.008 amu]
        |    H    -4.30545465   -0.36172658   +1.61042375  [  1.008 amu]
        |    H    -1.42780186   +3.24409485   -0.66939243  [  1.008 amu]
        |    H    +0.31050449   +3.52669030   -0.74595369  [  1.008 amu]
        |    H    -0.45529526   +2.38191380   -1.85866162  [  1.008 amu]
        |    H    -0.11608125   +1.54833855   +2.37449410  [  1.008 amu]
        |    H    +0.69796282   +2.92302861   +1.63330934  [  1.008 amu]
        |    H    -1.05974948   +2.92135362   +1.77516770  [  1.008 amu]
        |    H    +1.91697466   +2.20235030   -1.49425058  [  1.008 amu]
        |    H    +0.49258232   -0.67503078   +1.35523150  [  1.008 amu]
        |    H    +4.55533838   -2.06138466   +0.11733665  [  1.008 amu]
        |    O    +2.69805560   -2.17869205   +1.23619125  [ 15.995 amu]
        |    H    +1.95116590   -2.41769823   +1.78383466  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.582E+06  +1.320E+07  +1.523E+07  [ 9.213E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      30.91     39.15     48.60    102.65    152.31    181.05
        |     218.04    238.99    250.67    278.05    289.15    304.79
        |     309.86    332.31    339.36    344.73    352.70    389.23
        |     422.14    423.91    429.94    466.06    483.25    493.12
        |     507.12    570.16    581.42    609.49    654.01    662.91
        |     669.85    730.95    759.48    771.34    816.91    840.58
        |     859.99    862.08    867.69    883.58    920.95    961.13
        |     973.59    985.09    999.45   1034.72   1042.47   1109.15
        |    1123.40   1149.88   1157.24   1179.07   1189.10   1205.50
        |    1220.66   1248.90   1266.81   1282.35   1315.05   1320.20
        |    1336.62   1338.45   1382.64   1386.82   1408.31   1429.91
        |    1467.31   1482.88   1494.57   1501.87   1515.73   1519.29
        |    1562.84   1572.76   1621.81   1667.25   1695.85   1698.15
        |    3050.10   3053.89   3126.44   3129.28   3135.90   3137.58
        |    3177.82   3178.17   3200.73   3211.33   3217.37   3227.62
        |    3875.66   3919.16   3924.07
        | Vibrational zero-point energies [kcal/mol]:
        |       0.04      0.06      0.07      0.15      0.22      0.26
        |       0.31      0.34      0.36      0.40      0.41      0.44
        |       0.44      0.48      0.49      0.49      0.50      0.56
        |       0.60      0.61      0.61      0.67      0.69      0.70
        |       0.72      0.82      0.83      0.87      0.93      0.95
        |       0.96      1.04      1.09      1.10      1.17      1.20
        |       1.23      1.23      1.24      1.26      1.32      1.37
        |       1.39      1.41      1.43      1.48      1.49      1.59
        |       1.61      1.64      1.65      1.69      1.70      1.72
        |       1.75      1.79      1.81      1.83      1.88      1.89
        |       1.91      1.91      1.98      1.98      2.01      2.04
        |       2.10      2.12      2.14      2.15      2.17      2.17
        |       2.23      2.25      2.32      2.38      2.42      2.43
        |       4.36      4.37      4.47      4.47      4.48      4.49
        |       4.54      4.54      4.58      4.59      4.60      4.61
        |       5.54      5.60      5.61
        | Vibrational zero-point energy:    +0.26859922 hartree  = 
        |                                       +168.55 kcal/mol = 
        |                                         +7.31 eV       = 
        |                                     +58950.71 cm^-1 
        | V0 + zero-point energy (V1)  :  -805.99615818 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  5.434E+02 |   3.667E+27 |  4.415E+06 | 5.275E-119 |  1.858E+05 |  2.000E+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 | 2.531E-109 |  8.914E+14 |  1.708E-84 |  6.016E+39 
        | ---------------------------------------------------------------
        |            |          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 |  -806.08264104 |  -806.04049568 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.R13.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time: 25.9 msecs |
                                                            ----------------------------
