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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: R06 
   ------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.R06.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) = -731.03376190 hartree
          min(V1) = -730.77003140 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  165.49 |    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): -731.03376190 hartree
        | Total mass [root]     : 227.1072 amu
        | Total mass            : 227.1072 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -1.41700958   -0.31965233   -0.90092962  [ 12.000 amu]
        |    C    -1.25017908   +0.55124309   +0.17976185  [ 12.000 amu]
        |    C    -2.29978870   +0.54738236   +1.06133228  [ 12.000 amu]
        |    C    -3.44695238   -0.19248951   +0.99869617  [ 12.000 amu]
        |    C    -3.57219590   -1.04557834   -0.09595999  [ 12.000 amu]
        |    C    -2.55075995   -1.10182604   -1.04121373  [ 12.000 amu]
        |    C    -0.02691294   +1.45554121   +0.31041634  [ 12.000 amu]
        |    C    -0.19194827   +2.60819636   -0.69013896  [ 12.000 amu]
        |    O    -4.69910700   -1.79626204   -0.18862070  [ 15.995 amu]
        |    C    +1.24640576   +0.64534449   +0.06215133  [ 12.000 amu]
        |    C    +1.46286238   -0.52638531   +0.78428542  [ 12.000 amu]
        |    C    +2.61020253   -1.27990380   +0.62238229  [ 12.000 amu]
        |    C    +3.58474651   -0.87399302   -0.28255678  [ 12.000 amu]
        |    C    +3.39035221   +0.28510618   -1.01466375  [ 12.000 amu]
        |    C    +2.23308587   +1.02912569   -0.83799934  [ 12.000 amu]
        |    O    +4.73165051   -1.57401217   -0.48741546  [ 15.995 amu]
        |    C    +0.03901850   +2.05388158   +1.72362362  [ 12.000 amu]
        |    H    +4.74316254   -2.34504249   +0.07889493  [  1.008 amu]
        |    H    +2.74692184   -2.18868597   +1.19775244  [  1.008 amu]
        |    H    +0.70898405   -0.86817516   +1.48270912  [  1.008 amu]
        |    H    +2.11314994   +1.92731832   -1.42704263  [  1.008 amu]
        |    H    +4.14801949   +0.59662009   -1.72051398  [  1.008 amu]
        |    H    +0.91264658   +2.70028408   +1.81289678  [  1.008 amu]
        |    H    -0.85375650   +2.64555527   +1.93295576  [  1.008 amu]
        |    H    +0.11343240   +1.27508756   +2.48206137  [  1.008 amu]
        |    H    -0.21389752   +2.24792417   -1.71913194  [  1.008 amu]
        |    H    -1.13297730   +3.12255764   -0.49606900  [  1.008 amu]
        |    H    +0.61468206   +3.33643683   -0.59289922  [  1.008 amu]
        |    H    -4.23079242   -0.14042651   +1.74254621  [  1.008 amu]
        |    H    -2.64093564   -1.76809709   -1.89127312  [  1.008 amu]
        |    H    -0.62918916   -0.39406186   -1.64194692  [  1.008 amu]
        |    H    -4.66467929   -2.33311944   -0.98008925  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +3.659E+06  +1.256E+07  +1.426E+07  [ 6.555E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      28.97     39.45     53.19    100.65    153.00    186.93
        |     225.86    257.62    274.02    294.07    327.22    334.46
        |     338.40    339.70    355.79    390.74    419.81    429.62
        |     434.62    439.38    484.23    506.61    548.70    574.42
        |     590.49    651.02    660.16    664.47    727.95    762.45
        |     784.93    827.45    839.59    848.58    862.66    868.02
        |     868.95    949.49    960.69    975.23    980.32    999.01
        |    1017.61   1036.74   1043.23   1116.89   1148.39   1148.92
        |    1163.49   1184.70   1194.11   1205.48   1221.17   1237.60
        |    1280.99   1284.49   1313.86   1314.99   1338.85   1346.26
        |    1383.44   1409.59   1430.25   1447.94   1482.98   1491.01
        |    1496.87   1513.00   1518.97   1534.94   1573.49   1622.76
        |    1667.49   1678.24   1696.23   3048.79   3052.55   3124.98
        |    3128.95   3135.61   3137.02   3176.90   3177.45   3194.18
        |    3200.48   3208.65   3211.70   3228.15   3916.10   3918.93
        | Vibrational zero-point energies [kcal/mol]:
        |       0.04      0.06      0.08      0.14      0.22      0.27
        |       0.32      0.37      0.39      0.42      0.47      0.48
        |       0.48      0.49      0.51      0.56      0.60      0.61
        |       0.62      0.63      0.69      0.72      0.78      0.82
        |       0.84      0.93      0.94      0.95      1.04      1.09
        |       1.12      1.18      1.20      1.21      1.23      1.24
        |       1.24      1.36      1.37      1.39      1.40      1.43
        |       1.45      1.48      1.49      1.60      1.64      1.64
        |       1.66      1.69      1.71      1.72      1.75      1.77
        |       1.83      1.84      1.88      1.88      1.91      1.92
        |       1.98      2.02      2.04      2.07      2.12      2.13
        |       2.14      2.16      2.17      2.19      2.25      2.32
        |       2.38      2.40      2.42      4.36      4.36      4.47
        |       4.47      4.48      4.48      4.54      4.54      4.57
        |       4.58      4.59      4.59      4.61      5.60      5.60
        | Vibrational zero-point energy:    +0.26373050 hartree  = 
        |                                       +165.49 kcal/mol = 
        |                                         +7.18 eV       = 
        |                                     +57882.15 cm^-1 
        | V0 + zero-point energy (V1)  :  -730.77003140 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 |  3.724E+06 | 4.123E-117 |  8.367E+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 | 1.507E-107 |  3.058E+14 |  1.017E-82 |  2.063E+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 |  -730.85550396 |  -730.81335860 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.R06.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time: 24.4 msecs |
                                                            ----------------------------
