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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: R04 
   ------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.R04.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) = -807.50264030 hartree
          min(V1) = -807.21243107 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  182.11 |    245.12  |    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(17)O(3)
        | Number of atoms       : 35
        | Number of electrons   : 131
        | Vibrational DOFs      : 99
        | Charge                : 0
        | Multiplicity          : 2
        | Electronic energy (V0): -807.50264030 hartree
        | Total mass [root]     : 245.1178 amu
        | Total mass            : 245.1178 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +1.10487378   -0.21537776   -0.94672223  [ 12.000 amu]
        |    C    +0.91466864   +0.76120731   +0.07415048  [ 12.000 amu]
        |    C    +1.94925160   +0.93234217   +1.02046813  [ 12.000 amu]
        |    C    +3.09539149   +0.20718805   +0.97841856  [ 12.000 amu]
        |    C    +3.38466189   -0.79199912   -0.09573183  [ 12.000 amu]
        |    C    +2.23040287   -0.95137705   -1.03992615  [ 12.000 amu]
        |    C    -0.36772027   +1.58238354   +0.07442615  [ 12.000 amu]
        |    C    -0.51439776   +2.44620321   +1.33618747  [ 12.000 amu]
        |    O    +3.72272853   -1.99960106   +0.52696626  [ 15.995 amu]
        |    C    -1.56636315   +0.63073646   +0.01329910  [ 12.000 amu]
        |    C    -2.60223303   +0.76435298   -0.89860116  [ 12.000 amu]
        |    C    -3.68741226   -0.10358704   -0.89543950  [ 12.000 amu]
        |    C    -3.75239204   -1.13093439   +0.03140824  [ 12.000 amu]
        |    C    -2.72242266   -1.28524383   +0.95268350  [ 12.000 amu]
        |    C    -1.65255837   -0.41463578   +0.93460808  [ 12.000 amu]
        |    O    -4.78434858   -2.01256018   +0.08506743  [ 15.995 amu]
        |    C    -0.31097578   +2.52930307   -1.13669043  [ 12.000 amu]
        |    O    +4.55422163   -0.41099916   -0.82854043  [ 15.995 amu]
        |    H    -5.42350892   -1.80280107   -0.59533651  [  1.008 amu]
        |    H    -4.48153040   +0.02460108   -1.62231554  [  1.008 amu]
        |    H    -2.58350663   +1.55232114   -1.63823825  [  1.008 amu]
        |    H    -0.85173984   -0.55931399   +1.64978259  [  1.008 amu]
        |    H    -2.77288869   -2.09308301   +1.66961354  [  1.008 amu]
        |    H    +0.58381946   +3.14852372   -1.07136642  [  1.008 amu]
        |    H    -0.27344566   +1.98277741   -2.07901731  [  1.008 amu]
        |    H    -1.17551381   +3.19450989   -1.15633219  [  1.008 amu]
        |    H    -0.49976623   +1.84241703   +2.24346645  [  1.008 amu]
        |    H    +0.27864959   +3.19252180   +1.40321499  [  1.008 amu]
        |    H    -1.46832483   +2.97219726   +1.30240303  [  1.008 amu]
        |    H    +1.82887543   +1.65490269   +1.81555845  [  1.008 amu]
        |    H    +3.87573489   +0.33449237   +1.71653299  [  1.008 amu]
        |    H    +2.35131102   -1.69557608   -1.81852249  [  1.008 amu]
        |    H    +0.30359337   -0.38124649   -1.65669273  [  1.008 amu]
        |    H    +4.09589172   -2.57590481   -0.14350381  [  1.008 amu]
        |    H    +4.32993212   +0.34284673   -1.37608481  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.220E+06  +1.422E+07  +1.607E+07  [ 9.639E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      31.44     39.02     41.96     72.05    126.76    178.79
        |     209.38    225.45    243.16    254.58    268.21    286.07
        |     302.33    316.00    340.09    345.21    351.23    368.68
        |     412.72    429.13    446.16    451.07    457.05    471.85
        |     504.19    523.57    564.89    585.65    605.26    655.47
        |     663.09    703.96    758.95    765.60    771.75    784.32
        |     802.00    835.63    860.85    869.60    940.02    959.00
        |     969.29    973.13    985.94    998.56   1005.11   1028.66
        |    1032.14   1041.31   1082.90   1109.48   1116.38   1139.01
        |    1142.65   1171.44   1201.39   1206.65   1212.53   1217.75
        |    1259.05   1277.08   1299.01   1315.50   1321.77   1338.43
        |    1372.30   1384.98   1406.70   1429.24   1438.78   1481.51
        |    1490.17   1498.53   1507.51   1518.89   1520.69   1537.80
        |    1571.50   1643.65   1665.21   1694.17   3050.57   3054.16
        |    3126.12   3130.07   3136.47   3138.52   3179.83   3180.35
        |    3191.43   3199.57   3207.58   3219.94   3222.30   3225.34
        |    3877.82   3900.47   3917.60
        | Vibrational zero-point energies [kcal/mol]:
        |       0.04      0.06      0.06      0.10      0.18      0.26
        |       0.30      0.32      0.35      0.36      0.38      0.41
        |       0.43      0.45      0.49      0.49      0.50      0.53
        |       0.59      0.61      0.64      0.64      0.65      0.67
        |       0.72      0.75      0.81      0.84      0.87      0.94
        |       0.95      1.01      1.08      1.09      1.10      1.12
        |       1.15      1.19      1.23      1.24      1.34      1.37
        |       1.39      1.39      1.41      1.43      1.44      1.47
        |       1.48      1.49      1.55      1.59      1.60      1.63
        |       1.63      1.67      1.72      1.72      1.73      1.74
        |       1.80      1.83      1.86      1.88      1.89      1.91
        |       1.96      1.98      2.01      2.04      2.06      2.12
        |       2.13      2.14      2.16      2.17      2.17      2.20
        |       2.25      2.35      2.38      2.42      4.36      4.37
        |       4.47      4.47      4.48      4.49      4.55      4.55
        |       4.56      4.57      4.59      4.60      4.61      4.61
        |       5.54      5.58      5.60
        | Vibrational zero-point energy:    +0.29020923 hartree  = 
        |                                       +182.11 kcal/mol = 
        |                                         +7.90 eV       = 
        |                                     +63693.56 cm^-1 
        | V0 + zero-point energy (V1)  :  -807.21243107 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  5.502E+02 |   3.713E+27 |  4.516E+06 | 1.486E-128 |  4.559E+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 | 7.386E-119 |  2.265E+15 |  4.985E-94 |  1.529E+40 
        | ---------------------------------------------------------------
        |            |          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 |  -807.29979459 |  -807.25764923 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.R04.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time: 28.5 msecs |
                                                            ----------------------------
