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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: R14 
   ------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.R14.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) = -806.26831780 hartree
          min(V1) = -806.00027266 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  168.20 |    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): -806.26831780 hartree
        | Total mass [root]     : 243.1021 amu
        | Total mass            : 243.1021 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    O    -4.74379185   -1.88156728   -0.37891824  [ 15.995 amu]
        |    C    -3.66875000   -1.05803578   -0.26452107  [ 12.000 amu]
        |    C    -2.66892913   -0.99164071   -1.22874563  [ 12.000 amu]
        |    C    -1.59804664   -0.13568072   -1.05355098  [ 12.000 amu]
        |    C    -1.48442397   +0.67726840   +0.07251028  [ 12.000 amu]
        |    C    -2.49412482   +0.59137995   +1.02342676  [ 12.000 amu]
        |    C    -3.57592002   -0.26264762   +0.86515441  [ 12.000 amu]
        |    C    -0.29105795   +1.62633139   +0.19359253  [ 12.000 amu]
        |    C    -0.42011323   +2.71985035   -0.87707802  [ 12.000 amu]
        |    C    -0.22113535   +2.30778660   +1.56752574  [ 12.000 amu]
        |    C    +1.00844939   +0.84970027   -0.00565780  [ 12.000 amu]
        |    C    +2.04241967   +1.27442629   -0.79190585  [ 12.000 amu]
        |    C    +3.25035695   +0.65378810   -0.98402896  [ 12.000 amu]
        |    C    +3.45735500   -0.53785424   -0.30604574  [ 12.000 amu]
        |    C    +2.44084737   -1.03299196   +0.51978091  [ 12.000 amu]
        |    C    +1.24751592   -0.35752104   +0.66628665  [ 12.000 amu]
        |    O    +4.62065012   -1.21284012   -0.44653786  [ 15.995 amu]
        |    H    -4.69304554   -2.36438767   -1.20335378  [  1.008 amu]
        |    H    -2.72605987   -1.61297823   -2.11548386  [  1.008 amu]
        |    H    -0.82170495   -0.10994310   -1.80829089  [  1.008 amu]
        |    H    -2.45376975   +1.19737828   +1.91747380  [  1.008 amu]
        |    H    -4.35353737   -0.31800530   +1.61456665  [  1.008 amu]
        |    H    -1.34508942   +3.27787590   -0.72847102  [  1.008 amu]
        |    H    +0.41896099   +3.41507116   -0.81866561  [  1.008 amu]
        |    H    -0.43657482   +2.29433603   -1.87989878  [  1.008 amu]
        |    H    -0.15775362   +1.57941200   +2.37666773  [  1.008 amu]
        |    H    +0.66807340   +2.93606304   +1.61326336  [  1.008 amu]
        |    H    -1.09101802   +2.94357292   +1.73930067  [  1.008 amu]
        |    H    +4.02444448   +1.04793029   -1.62896193  [  1.008 amu]
        |    H    +0.47080918   -0.77650652   +1.29904670  [  1.008 amu]
        |    H    +4.57524422   -2.00682695   +0.09187122  [  1.008 amu]
        |    O    +2.72964643   -2.21716220   +1.14345836  [ 15.995 amu]
        |    H    +1.98335702   -2.50523286   +1.66688539  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.474E+06  +1.346E+07  +1.549E+07  [ 9.328E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      25.94     38.18     48.89    100.72    145.06    176.17
        |     216.46    227.32    232.82    259.78    282.96    287.87
        |     307.80    321.93    329.60    345.08    348.73    393.37
        |     422.30    429.16    430.55    459.29    466.12    490.39
        |     505.72    569.60    580.88    605.44    659.50    663.77
        |     683.31    722.79    761.25    775.03    811.36    840.56
        |     859.15    860.57    867.18    887.18    904.33    961.19
        |     967.63    982.61    999.89   1033.94   1042.20   1111.10
        |    1139.19   1148.69   1164.59   1178.79   1199.00   1204.64
        |    1219.27   1228.93   1247.02   1284.14   1314.13   1315.13
        |    1326.14   1338.71   1381.01   1393.81   1407.70   1428.34
        |    1450.34   1482.17   1490.27   1492.21   1509.82   1516.10
        |    1548.04   1572.25   1644.15   1666.90   1687.11   1695.92
        |    3048.98   3052.51   3125.48   3128.06   3135.25   3138.38
        |    3163.78   3177.95   3201.79   3209.48   3212.08   3228.53
        |    3866.78   3919.36   3932.65
        | Vibrational zero-point energies [kcal/mol]:
        |       0.04      0.05      0.07      0.14      0.21      0.25
        |       0.31      0.32      0.33      0.37      0.40      0.41
        |       0.44      0.46      0.47      0.49      0.50      0.56
        |       0.60      0.61      0.62      0.66      0.67      0.70
        |       0.72      0.81      0.83      0.87      0.94      0.95
        |       0.98      1.03      1.09      1.11      1.16      1.20
        |       1.23      1.23      1.24      1.27      1.29      1.37
        |       1.38      1.40      1.43      1.48      1.49      1.59
        |       1.63      1.64      1.66      1.69      1.71      1.72
        |       1.74      1.76      1.78      1.84      1.88      1.88
        |       1.90      1.91      1.97      1.99      2.01      2.04
        |       2.07      2.12      2.13      2.13      2.16      2.17
        |       2.21      2.25      2.35      2.38      2.41      2.42
        |       4.36      4.36      4.47      4.47      4.48      4.49
        |       4.52      4.54      4.58      4.59      4.59      4.62
        |       5.53      5.60      5.62
        | Vibrational zero-point energy:    +0.26804514 hartree  = 
        |                                       +168.20 kcal/mol = 
        |                                         +7.29 eV       = 
        |                                     +58829.11 cm^-1 
        | V0 + zero-point energy (V1)  :  -806.00027266 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 |  4.442E+06 | 1.450E-118 |  2.840E+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 | 7.002E-109 |  1.371E+15 |  4.725E-84 |  9.255E+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 |  -806.08716227 |  -806.04501691 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.R14.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time: 26.0 msecs |
                                                            ----------------------------
