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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: R05 
   ------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.R05.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) = -731.07547760 hartree
          min(V1) = -730.81165302 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  165.55 |    227.11  |    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(2)
        | Number of atoms       : 32
        | Number of electrons   : 121
        | Vibrational DOFs      : 90
        | Charge                : 0
        | Multiplicity          : 2
        | Electronic energy (V0): -731.07547760 hartree
        | Total mass [root]     : 227.1072 amu
        | Total mass            : 227.1072 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    O    +4.64738412   -1.70369668   +0.12581281  [ 15.995 amu]
        |    C    +3.51272814   -0.95917615   +0.11942791  [ 12.000 amu]
        |    C    +2.48744642   -1.14467461   +1.03999587  [ 12.000 amu]
        |    C    +1.35531589   -0.35398684   +0.97856455  [ 12.000 amu]
        |    C    +1.20576947   +0.63655871   +0.01102232  [ 12.000 amu]
        |    C    +2.24167647   +0.80275725   -0.90019363  [ 12.000 amu]
        |    C    +3.38427826   +0.01951323   -0.85311742  [ 12.000 amu]
        |    C    -0.05741674   +1.50197363   +0.01617953  [ 12.000 amu]
        |    C    -0.00503632   +2.41449899   +1.25045701  [ 12.000 amu]
        |    C    -0.15904191   +2.40182826   -1.22744479  [ 12.000 amu]
        |    C    -1.27980597   +0.58950271   +0.00919441  [ 12.000 amu]
        |    C    -2.34285942   +0.73044808   +0.91568201  [ 12.000 amu]
        |    C    -3.44230040   -0.08345146   +0.85644551  [ 12.000 amu]
        |    C    -3.55597582   -1.12061931   -0.14385424  [ 12.000 amu]
        |    C    -2.44562973   -1.24472115   -1.06549153  [ 12.000 amu]
        |    C    -1.36585819   -0.42186349   -0.97667182  [ 12.000 amu]
        |    O    -4.54791784   -1.86365866   -0.20601183  [ 15.995 amu]
        |    H    +2.57205992   -1.91078141   +1.80219264  [  1.008 amu]
        |    H    +4.61159493   -2.34354476   +0.83637917  [  1.008 amu]
        |    H    +0.56344194   -0.52376075   +1.69821543  [  1.008 amu]
        |    H    +2.17256989   +1.55426690   -1.67392933  [  1.008 amu]
        |    H    +4.18208128   +0.15829550   -1.56959402  [  1.008 amu]
        |    H    +0.91338474   +3.00008260   +1.22195597  [  1.008 amu]
        |    H    -0.84504348   +3.11030195   +1.27035048  [  1.008 amu]
        |    H    -0.00482999   +1.84289465   +2.17851479  [  1.008 amu]
        |    H    -0.13418103   +1.82589847   -2.15211725  [  1.008 amu]
        |    H    -1.09803982   +2.95470440   -1.20171833  [  1.008 amu]
        |    H    +0.65519900   +3.12704956   -1.24861260  [  1.008 amu]
        |    H    -2.29751763   +1.49283963   +1.68026635  [  1.008 amu]
        |    H    -4.26168209   +0.02033428   +1.55517738  [  1.008 amu]
        |    H    -2.51124452   -2.01874328   -1.81834902  [  1.008 amu]
        |    H    -0.53936022   -0.54526556   -1.66545018  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +3.793E+06  +1.210E+07  +1.375E+07  [ 6.310E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      39.33     41.82     52.75     96.25    155.00    194.98
        |     227.53    268.22    279.57    313.39    325.14    343.07
        |     345.33    350.69    380.15    390.11    422.13    429.55
        |     457.01    475.39    501.36    548.15    568.00    579.41
        |     629.40    657.07    663.48    757.18    774.36    785.33
        |     809.64    824.83    841.65    861.67    868.62    881.29
        |     946.81    961.36    979.30    999.29   1000.23   1002.91
        |    1018.79   1033.80   1041.89   1110.55   1128.70   1144.18
        |    1149.16   1180.92   1191.50   1204.89   1218.91   1269.24
        |    1275.15   1292.30   1314.05   1317.78   1337.91   1379.56
        |    1409.44   1431.80   1453.71   1470.47   1484.04   1496.23
        |    1504.01   1517.44   1520.64   1527.69   1542.80   1572.39
        |    1628.11   1666.34   1695.54   3053.07   3057.09   3129.65
        |    3133.76   3139.92   3141.43   3179.13   3195.45   3197.76
        |    3211.55   3212.23   3221.45   3227.98   3228.81   3917.65
        | Vibrational zero-point energies [kcal/mol]:
        |       0.06      0.06      0.08      0.14      0.22      0.28
        |       0.33      0.38      0.40      0.45      0.46      0.49
        |       0.49      0.50      0.54      0.56      0.60      0.61
        |       0.65      0.68      0.72      0.78      0.81      0.83
        |       0.90      0.94      0.95      1.08      1.11      1.12
        |       1.16      1.18      1.20      1.23      1.24      1.26
        |       1.35      1.37      1.40      1.43      1.43      1.43
        |       1.46      1.48      1.49      1.59      1.61      1.64
        |       1.64      1.69      1.70      1.72      1.74      1.81
        |       1.82      1.85      1.88      1.88      1.91      1.97
        |       2.01      2.05      2.08      2.10      2.12      2.14
        |       2.15      2.17      2.17      2.18      2.21      2.25
        |       2.33      2.38      2.42      4.36      4.37      4.47
        |       4.48      4.49      4.49      4.54      4.57      4.57
        |       4.59      4.59      4.61      4.61      4.62      5.60
        | Vibrational zero-point energy:    +0.26382458 hartree  = 
        |                                       +165.55 kcal/mol = 
        |                                         +7.18 eV       = 
        |                                     +57902.80 cm^-1 
        | V0 + zero-point energy (V1)  :  -730.81165302 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  4.907E+02 |   3.311E+27 |  3.653E+06 | 2.132E-117 |  4.779E+04 |  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 | 7.643E-108 |  1.714E+14 |  5.158E-83 |  1.156E+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 |  -730.89657889 |  -730.85443353 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.R05.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time: 24.5 msecs |
                                                            ----------------------------
