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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: R09 
   ------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.R09.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) = -806.26185070 hartree
          min(V1) = -805.99303531 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  168.68 |    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): -806.26185070 hartree
        | Total mass [root]     : 243.1021 amu
        | Total mass            : 243.1021 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +1.44697832   -0.30122496   +0.91633759  [ 12.000 amu]
        |    C    +1.21454966   +0.66583156   -0.07861475  [ 12.000 amu]
        |    C    +2.18945811   +0.78608579   -1.06414552  [ 12.000 amu]
        |    C    +3.34241356   +0.01522135   -1.10920627  [ 12.000 amu]
        |    C    +3.56648969   -0.94259977   -0.12811001  [ 12.000 amu]
        |    C    +2.59536393   -1.04423483   +0.83425696  [ 12.000 amu]
        |    C    -0.05454356   +1.52519491   -0.04479746  [ 12.000 amu]
        |    C    -0.00300053   +2.43092576   +1.19638048  [ 12.000 amu]
        |    O    +4.68979225   -1.69966543   -0.16776190  [ 15.995 amu]
        |    C    -1.29165157   +0.62028238   -0.06998088  [ 12.000 amu]
        |    C    -1.36742297   -0.41087752   -1.00021083  [ 12.000 amu]
        |    C    -2.48361414   -1.22353574   -1.09666998  [ 12.000 amu]
        |    C    -3.56564000   -1.01662655   -0.25110311  [ 12.000 amu]
        |    C    -3.51195025   +0.00578304   +0.68273769  [ 12.000 amu]
        |    C    -2.38591086   +0.80871413   +0.76527374  [ 12.000 amu]
        |    O    -4.68895639   -1.78325639   -0.29443192  [ 15.995 amu]
        |    C    -0.14806236   +2.44589506   -1.27302511  [ 12.000 amu]
        |    O    +0.54496547   -0.47801741   +1.91387822  [ 15.995 amu]
        |    H    -4.59873639   -2.44409063   -0.98024033  [  1.008 amu]
        |    H    -2.51012857   -2.02243506   -1.82942257  [  1.008 amu]
        |    H    -0.52945708   -0.59566037   -1.66125179  [  1.008 amu]
        |    H    -2.37127087   +1.58908828   +1.51276299  [  1.008 amu]
        |    H    -4.35416223   +0.16112495   +1.34308110  [  1.008 amu]
        |    H    -1.08161123   +3.00604083   -1.22186685  [  1.008 amu]
        |    H    +0.67413479   +3.16300313   -1.29965812  [  1.008 amu]
        |    H    -0.15292090   +1.88207073   -2.20583745  [  1.008 amu]
        |    H    -0.03015322   +1.85733284   +2.12003182  [  1.008 amu]
        |    H    +0.92046233   +3.01014038   +1.17878029  [  1.008 amu]
        |    H    -0.83480965   +3.13661836   +1.19884830  [  1.008 amu]
        |    H    +2.05220373   +1.51466108   -1.84912733  [  1.008 amu]
        |    H    +4.07309510   +0.14404539   -1.89633521  [  1.008 amu]
        |    H    +4.68970925   -2.30317578   +0.57524366  [  1.008 amu]
        |    H    +0.82736299   -1.20714002   +2.46590618  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.202E+06  +1.293E+07  +1.421E+07  [ 7.718E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      39.12     44.31     54.61    104.28    154.63    193.60
        |     216.23    229.18    267.37    271.32    300.03    306.39
        |     337.63    339.18    347.30    353.65    359.94    364.75
        |     400.14    423.59    428.64    456.91    490.81    525.92
        |     531.39    545.54    572.38    593.15    618.91    654.06
        |     663.74    752.05    766.49    771.43    786.67    829.62
        |     835.84    859.43    865.06    943.52    959.17    973.22
        |     977.27    994.86   1016.04   1035.71   1042.03   1092.18
        |    1122.90   1141.08   1152.93   1177.40   1202.89   1207.41
        |    1211.08   1222.02   1260.52   1274.68   1309.11   1310.30
        |    1334.03   1361.70   1369.65   1374.56   1405.55   1426.70
        |    1478.15   1483.52   1499.57   1500.72   1514.81   1527.50
        |    1537.15   1568.82   1614.47   1667.10   1689.82   1695.61
        |    3049.76   3059.55   3124.99   3129.11   3136.52   3161.25
        |    3174.98   3197.82   3210.00   3210.40   3226.36   3236.41
        |    3911.75   3915.48   3920.98
        | Vibrational zero-point energies [kcal/mol]:
        |       0.06      0.06      0.08      0.15      0.22      0.28
        |       0.31      0.33      0.38      0.39      0.43      0.44
        |       0.48      0.48      0.50      0.51      0.51      0.52
        |       0.57      0.61      0.61      0.65      0.70      0.75
        |       0.76      0.78      0.82      0.85      0.88      0.94
        |       0.95      1.08      1.10      1.10      1.12      1.19
        |       1.19      1.23      1.24      1.35      1.37      1.39
        |       1.40      1.42      1.45      1.48      1.49      1.56
        |       1.61      1.63      1.65      1.68      1.72      1.73
        |       1.73      1.75      1.80      1.82      1.87      1.87
        |       1.91      1.95      1.96      1.97      2.01      2.04
        |       2.11      2.12      2.14      2.15      2.17      2.18
        |       2.20      2.24      2.31      2.38      2.42      2.42
        |       4.36      4.37      4.47      4.47      4.48      4.52
        |       4.54      4.57      4.59      4.59      4.61      4.63
        |       5.59      5.60      5.61
        | Vibrational zero-point energy:    +0.26881539 hartree  = 
        |                                       +168.68 kcal/mol = 
        |                                         +7.31 eV       = 
        |                                     +58998.16 cm^-1 
        | V0 + zero-point energy (V1)  :  -805.99303531 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 |  4.041E+06 | 2.456E-119 |  1.088E+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 | 1.079E-109 |  4.777E+14 |  7.279E-85 |  3.223E+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 |  -806.07892906 |  -806.03678370 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.R09.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time: 25.9 msecs |
                                                            ----------------------------
