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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: TS_1C_1D 
   -----------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_1C_1D.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) = -500.56321030 hartree
          min(V1) = -500.37639873 hartree
       
          Relative energies (in kcal/mol):
          -------------------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  | imag.freq. 
          -------------------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  117.23 |    152.08  |    1   |   C1  |  -1851.29  
          -------------------------------------------------------------------------------------
          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(12)O(2)
        | Number of atoms       : 23
        | Number of electrons   : 82
        | Vibrational DOFs      : 63
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -500.56321030 hartree
        | Total mass [root]     : 152.0837 amu
        | Total mass            : 152.0837 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -1.69146831   -1.14025600   -0.05743570  [ 12.000 amu]
        |    C    -0.31603877   -1.12498860   +0.00420913  [ 12.000 amu]
        |    C    +0.40921363   +0.06095004   -0.14919653  [ 12.000 amu]
        |    C    -0.30486755   +1.23422757   -0.36890568  [ 12.000 amu]
        |    C    -1.68769684   +1.23051663   -0.45065055  [ 12.000 amu]
        |    C    -2.38712128   +0.04291844   -0.29201564  [ 12.000 amu]
        |    C    +1.88396540   +0.06016669   -0.10987719  [ 12.000 amu]
        |    C    +2.61461752   -1.09368346   -0.51503324  [ 12.000 amu]
        |    O    -3.73743277   -0.02689196   -0.35136609  [ 15.995 amu]
        |    C    +2.60584497   +1.36564878   -0.02032611  [ 12.000 amu]
        |    O    +2.25428748   -0.53102993   +1.82632261  [ 15.995 amu]
        |    H    -4.10314245   +0.84361701   -0.50839296  [  1.008 amu]
        |    H    -2.22061746   +2.15594068   -0.63502968  [  1.008 amu]
        |    H    +0.21576532   +2.17292713   -0.49483339  [  1.008 amu]
        |    H    +0.20969044   -2.04830582   +0.20443954  [  1.008 amu]
        |    H    -2.24668903   -2.05821520   +0.07601298  [  1.008 amu]
        |    H    +2.14920323   +2.04384606   +0.69490238  [  1.008 amu]
        |    H    +3.63828722   +1.19355102   +0.27135066  [  1.008 amu]
        |    H    +2.60435759   +1.83100042   -1.01075577  [  1.008 amu]
        |    H    +2.08208964   -1.87250904   -1.04495712  [  1.008 amu]
        |    H    +3.63178053   -0.92575347   -0.84870298  [  1.008 amu]
        |    H    +2.61171823   -1.28419539   +0.77545432  [  1.008 amu]
        |    H    +1.55370967   -0.76407159   +2.44012247  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +1.336E+06  +5.211E+06  +5.807E+06  [ 4.044E+19]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |   -1851.29     58.26     89.34    159.26    179.92    226.62
        |     266.87    294.17    324.16    360.18    374.55    392.38
        |     423.90    429.56    465.20    487.96    528.65    560.25
        |     618.83    660.92    720.95    756.82    782.11    834.83
        |     862.01    870.68    913.63    965.26    975.95   1007.72
        |    1023.12   1037.94   1054.61   1146.53   1153.25   1202.36
        |    1211.90   1310.73   1325.52   1354.25   1375.27   1382.86
        |    1416.06   1420.89   1477.85   1486.67   1507.39   1518.26
        |    1576.26   1660.58   1684.33   1688.67   3049.78   3142.29
        |    3145.98   3180.22   3185.68   3213.34   3224.07   3228.77
        |    3232.89   3878.13   3913.42
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.08      0.13      0.23      0.26      0.32
        |       0.38      0.42      0.46      0.51      0.54      0.56
        |       0.61      0.61      0.67      0.70      0.76      0.80
        |       0.88      0.94      1.03      1.08      1.12      1.19
        |       1.23      1.24      1.31      1.38      1.40      1.44
        |       1.46      1.48      1.51      1.64      1.65      1.72
        |       1.73      1.87      1.89      1.94      1.97      1.98
        |       2.02      2.03      2.11      2.13      2.15      2.17
        |       2.25      2.37      2.41      2.41      4.36      4.49
        |       4.50      4.55      4.55      4.59      4.61      4.62
        |       4.62      5.54      5.59
        | Vibrational zero-point energy:    +0.18681157 hartree  = 
        |                                       +117.23 kcal/mol = 
        |                                         +5.08 eV       = 
        |                                     +41000.40 cm^-1 
        | V0 + zero-point energy (V1)  :  -500.37639873 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  2.689E+02 |   1.815E+27 |  9.249E+05 |  6.741E-84 |  5.701E+02 |  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 |  1.677E-75 |  1.418E+11 |  1.131E-50 |  9.568E+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 |  -500.45462349 |  -500.41247813 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.TS_1C_1D.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time: 13.9 msecs |
                                                            ----------------------------
