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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: R1A 
   ------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.R1A.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) = -424.79000130 hartree
          min(V1) = -424.61356182 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  110.72 |    135.08  |    1   |   Cs  
          ------------------------------------------------------------------------
          weight: equals 2 if the structure has a conformational enantiomer,
                  equals 1 otherwise
          PGS   : point group of symmetry
       
       ------------------
       Conformation: 001
       ------------------
        | Molecular formula     : C(9)H(11)O
        | Number of atoms       : 21
        | Number of electrons   : 73
        | Vibrational DOFs      : 57
        | Charge                : 0
        | Multiplicity          : 2
        | Electronic energy (V0): -424.79000130 hartree
        | Total mass [root]     : 135.0810 amu
        | Total mass            : 135.0810 amu
        | Point group symmetry  : Cs
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +2.13622530   +0.01217275   +0.00000000  [ 12.000 amu]
        |    C    +2.89976741   -1.27451309   +0.00000000  [ 12.000 amu]
        |    C    +0.71551477   +0.00583986   +0.00000000  [ 12.000 amu]
        |    C    -0.03790097   +1.20192156   +0.00000000  [ 12.000 amu]
        |    C    -1.41718828   +1.19376381   +0.00000000  [ 12.000 amu]
        |    C    -2.11344547   -0.01083503   +0.00000000  [ 12.000 amu]
        |    C    -1.40480839   -1.20913796   +0.00000000  [ 12.000 amu]
        |    C    -0.02885389   -1.19916813   +0.00000000  [ 12.000 amu]
        |    O    -3.47097077   -0.07664383   +0.00000000  [ 15.995 amu]
        |    C    +2.88771906   +1.30589576   +0.00000000  [ 12.000 amu]
        |    H    -3.83570773   +0.80791578   +0.00000000  [  1.008 amu]
        |    H    -1.96095402   +2.13211476   +0.00000000  [  1.008 amu]
        |    H    +0.46962734   +2.15631297   +0.00000000  [  1.008 amu]
        |    H    +0.49019074   -2.14741702   +0.00000000  [  1.008 amu]
        |    H    -1.95327705   -2.14133717   +0.00000000  [  1.008 amu]
        |    H    +2.64978534   +1.91679043   +0.87720604  [  1.008 amu]
        |    H    +3.96327359   +1.13877546   +0.00000000  [  1.008 amu]
        |    H    +2.64978534   +1.91679043   -0.87720604  [  1.008 amu]
        |    H    +2.66744960   -1.88761797   -0.87709026  [  1.008 amu]
        |    H    +3.97369899   -1.09717425   +0.00000000  [  1.008 amu]
        |    H    +2.66744960   -1.88761797   +0.87709026  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +9.678E+05  +4.182E+06  +5.109E+06  [ 2.068E+19]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      71.57     98.10    126.79    152.44    203.01    261.24
        |     341.11    347.52    390.35    406.06    429.34    482.89
        |     498.65    531.99    657.51    695.34    739.82    816.50
        |     840.44    847.94    925.69    950.16    959.57    982.53
        |    1010.26   1025.08   1051.04   1119.53   1144.13   1192.80
        |    1202.40   1255.47   1317.44   1338.87   1369.02   1376.42
        |    1407.30   1425.99   1475.78   1482.23   1493.10   1503.96
        |    1507.42   1543.38   1622.08   1656.16   3013.35   3017.27
        |    3058.37   3059.84   3131.55   3139.37   3176.95   3209.33
        |    3220.41   3226.33   3918.79
        | Vibrational zero-point energies [kcal/mol]:
        |       0.10      0.14      0.18      0.22      0.29      0.37
        |       0.49      0.50      0.56      0.58      0.61      0.69
        |       0.71      0.76      0.94      0.99      1.06      1.17
        |       1.20      1.21      1.32      1.36      1.37      1.40
        |       1.44      1.47      1.50      1.60      1.64      1.71
        |       1.72      1.79      1.88      1.91      1.96      1.97
        |       2.01      2.04      2.11      2.12      2.13      2.15
        |       2.15      2.21      2.32      2.37      4.31      4.31
        |       4.37      4.37      4.48      4.49      4.54      4.59
        |       4.60      4.61      5.60
        | Vibrational zero-point energy:    +0.17643948 hartree  = 
        |                                       +110.72 kcal/mol = 
        |                                         +4.80 eV       = 
        |                                     +38723.99 cm^-1 
        | V0 + zero-point energy (V1)  :  -424.61356182 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  2.251E+02 |   1.519E+27 |  6.614E+05 |  2.412E-79 |  3.458E+02 |  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 |  7.182E-71 |  1.030E+11 |  4.847E-46 |  6.948E+35 
        | ---------------------------------------------------------------
        |            |          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 |  -424.69148442 |  -424.64933906 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.R1A.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time: 11.7 msecs |
                                                            ----------------------------
