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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)   : 13:23:42
  Python interpreter version: 3.10.12
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   -----------------------
    Analysis of STRUC: 1C 
   -----------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.1C.dlevel.txt
   
       keyword --dlevel activated: applying High-Level energies to this STRUC
   
           * Low-level (LL) and high-level (HL) energies (in hartree):
   
             ---------------------------------------------------
              conformer |     LL energy     |     HL energy     
             ---------------------------------------------------
              001       |     -500.67015010 |     -500.68423970 *
             ---------------------------------------------------
              * conformer for which the HL energy was found
   
       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) = -500.68423970 hartree
          min(V1) = -500.48913270 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  122.43 |    152.08  |    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(9)H(12)O(2)
        | Number of atoms       : 23
        | Number of electrons   : 82
        | Vibrational DOFs      : 63
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -500.68423970 hartree
        | Total mass [root]     : 152.0837 amu
        | Total mass            : 152.0837 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -1.74772981   -1.03358591   +0.29875188  [ 12.000 amu]
        |    C    -0.37769462   -1.02622545   +0.47549424  [ 12.000 amu]
        |    C    +0.40972560   +0.04468969   +0.05383365  [ 12.000 amu]
        |    C    -0.23073770   +1.11190645   -0.56106093  [ 12.000 amu]
        |    C    -1.60570292   +1.11864279   -0.74850839  [ 12.000 amu]
        |    C    -2.37006267   +0.04465108   -0.31790698  [ 12.000 amu]
        |    C    +1.92455106   -0.02068613   +0.23870362  [ 12.000 amu]
        |    C    +2.54241610   -0.88968273   -0.85296628  [ 12.000 amu]
        |    O    -3.71908927   -0.00566024   -0.46902357  [ 15.995 amu]
        |    C    +2.58074686   +1.35894055   +0.24714844  [ 12.000 amu]
        |    O    +2.23519066   -0.68733257   +1.46201192  [ 15.995 amu]
        |    H    -4.02453863   +0.78893506   -0.90580896  [  1.008 amu]
        |    H    -2.08082642   +1.96649963   -1.22891876  [  1.008 amu]
        |    H    +0.33634080   +1.96529425   -0.90647554  [  1.008 amu]
        |    H    +0.09943519   -1.86823725   +0.95896484  [  1.008 amu]
        |    H    -2.34928507   -1.86785084   +0.63274577  [  1.008 amu]
        |    H    +2.12171634   +2.00824704   +0.99501172  [  1.008 amu]
        |    H    +3.63617568   +1.24186553   +0.48947206  [  1.008 amu]
        |    H    +2.50951391   +1.85170575   -0.72231037  [  1.008 amu]
        |    H    +2.34425639   -0.46248676   -1.83564454  [  1.008 amu]
        |    H    +3.62050459   -0.96261243   -0.70695532  [  1.008 amu]
        |    H    +2.11760561   -1.89221200   -0.81947637  [  1.008 amu]
        |    H    +1.81836541   -0.20863047   +2.17939775  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +1.245E+06  +5.101E+06  +5.665E+06  [ 3.599E+19]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      31.71     95.38    197.06    232.32    259.61    293.41
        |     320.48    330.82    349.28    358.67    384.36    420.22
        |     429.25    464.98    503.12    545.91    575.86    661.21
        |     685.00    762.95    835.60    851.32    873.91    895.37
        |     944.06    969.07    985.13   1015.40   1025.22   1041.66
        |    1125.85   1141.22   1148.17   1198.65   1211.81   1222.99
        |    1291.62   1315.62   1336.34   1366.43   1371.28   1409.17
        |    1426.73   1480.33   1487.27   1492.34   1511.30   1513.84
        |    1571.52   1665.55   1693.77   3053.36   3059.57   3130.53
        |    3139.39   3145.18   3147.85   3180.26   3208.93   3217.47
        |    3224.76   3896.66   3917.97
        | Vibrational zero-point energies [kcal/mol]:
        |       0.05      0.14      0.28      0.33      0.37      0.42
        |       0.46      0.47      0.50      0.51      0.55      0.60
        |       0.61      0.66      0.72      0.78      0.82      0.95
        |       0.98      1.09      1.19      1.22      1.25      1.28
        |       1.35      1.39      1.41      1.45      1.47      1.49
        |       1.61      1.63      1.64      1.71      1.73      1.75
        |       1.85      1.88      1.91      1.95      1.96      2.01
        |       2.04      2.12      2.13      2.13      2.16      2.16
        |       2.25      2.38      2.42      4.36      4.37      4.48
        |       4.49      4.50      4.50      4.55      4.59      4.60
        |       4.61      5.57      5.60
        | Vibrational zero-point energy:    +0.19510700 hartree  = 
        |                                       +122.43 kcal/mol = 
        |                                         +5.31 eV       = 
        |                                     +42821.04 cm^-1 
        | V0 + zero-point energy (V1)  :  -500.48913270 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 |  8.726E+05 |  1.041E-87 |  5.757E+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 |  2.442E-79 |  1.351E+11 |  1.648E-54 |  9.115E+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 |  -500.56731163 |  -500.52516627 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:42 |
                                                            | Elapsed time:  9.7 msecs |
                                                            ----------------------------
