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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)   : 13:23:42
  Python interpreter version: 3.10.12
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   ------------------------
    Analysis of STRUC: BPA 
   ------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.BPA.dlevel.txt
   
       keyword --dlevel activated: applying High-Level energies to this STRUC
   
           * Low-level (LL) and high-level (HL) energies (in hartree):
   
             ---------------------------------------------------
              conformer |     LL energy     |     HL energy     
             ---------------------------------------------------
              001       |     -731.72296220 |     -731.73876310 *
             ---------------------------------------------------
              * conformer for which the HL energy was found
   
       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) = -731.73876310 hartree
          min(V1) = -731.46148775 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  173.99 |    228.12  |    1   |   C2  
          ------------------------------------------------------------------------
          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(16)O(2)
        | Number of atoms       : 33
        | Number of electrons   : 122
        | Vibrational DOFs      : 93
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -731.73876310 hartree
        | Total mass [root]     : 228.1150 amu
        | Total mass            : 228.1150 amu
        | Point group symmetry  : C2
        | Rotational sym num    : 2
        | Cartesian coordinates (Angstrom):
        |    O    +0.00486126   +4.66624907   -1.76823495  [ 15.995 amu]
        |    C    +0.02144287   +3.53996810   -1.00700620  [ 12.000 amu]
        |    C    +0.95399320   +2.52515302   -1.18994563  [ 12.000 amu]
        |    C    +0.91661857   +1.40114330   -0.38617122  [ 12.000 amu]
        |    C    -0.03606393   +1.24905272   +0.61865355  [ 12.000 amu]
        |    C    -0.95815123   +2.27568818   +0.78178821  [ 12.000 amu]
        |    C    -0.93780495   +3.40959329   -0.01695885  [ 12.000 amu]
        |    C    +0.00000000   +0.00000000   +1.50428644  [ 12.000 amu]
        |    C    +1.23508155   +0.10667174   +2.41191342  [ 12.000 amu]
        |    C    -1.23508155   -0.10667174   +2.41191342  [ 12.000 amu]
        |    C    +0.03606393   -1.24905272   +0.61865355  [ 12.000 amu]
        |    C    +0.95815123   -2.27568818   +0.78178821  [ 12.000 amu]
        |    C    +0.93780495   -3.40959329   -0.01695885  [ 12.000 amu]
        |    C    -0.02144287   -3.53996810   -1.00700620  [ 12.000 amu]
        |    C    -0.95399320   -2.52515302   -1.18994563  [ 12.000 amu]
        |    C    -0.91661857   -1.40114330   -0.38617122  [ 12.000 amu]
        |    O    -0.00486126   -4.66624907   -1.76823495  [ 15.995 amu]
        |    H    +0.71480821   +4.63150314   -2.40859389  [  1.008 amu]
        |    H    +1.70645352   +2.61130080   -1.96587186  [  1.008 amu]
        |    H    +1.64045192   +0.61366077   -0.55644799  [  1.008 amu]
        |    H    -1.72151634   +2.20601467   +1.54384394  [  1.008 amu]
        |    H    -1.66469522   +4.19834260   +0.12045843  [  1.008 amu]
        |    H    +1.18582152   +1.03567492   +2.97993135  [  1.008 amu]
        |    H    +1.27899240   -0.71908913   +3.12377147  [  1.008 amu]
        |    H    +2.16066351   +0.11728047   +1.83610164  [  1.008 amu]
        |    H    -2.16066351   -0.11728047   +1.83610164  [  1.008 amu]
        |    H    -1.18582152   -1.03567492   +2.97993135  [  1.008 amu]
        |    H    -1.27899240   +0.71908913   +3.12377147  [  1.008 amu]
        |    H    +1.72151634   -2.20601467   +1.54384394  [  1.008 amu]
        |    H    +1.66469522   -4.19834260   +0.12045843  [  1.008 amu]
        |    H    -1.70645352   -2.61130080   -1.96587186  [  1.008 amu]
        |    H    -1.64045192   -0.61366077   -0.55644799  [  1.008 amu]
        |    H    -0.71480821   -4.63150314   -2.40859389  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +3.789E+06  +1.241E+07  +1.411E+07  [ 6.634E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      39.46     40.74     54.42    103.01    162.25    196.61
        |     236.44    278.57    279.59    319.49    333.47    336.36
        |     339.45    347.48    360.62    394.87    420.24    429.07
        |     430.81    439.56    485.15    504.92    551.48    572.44
        |     583.17    657.50    662.45    665.20    756.29    768.48
        |     782.82    839.17    841.50    857.16    863.71    866.87
        |     870.38    949.61    958.75    978.52    982.01    998.82
        |     999.43   1035.39   1041.59   1044.43   1117.54   1145.21
        |    1148.09   1155.13   1185.18   1203.41   1207.65   1219.99
        |    1221.89   1274.33   1282.40   1314.10   1314.38   1338.24
        |    1338.30   1382.22   1383.64   1409.45   1429.96   1483.22
        |    1483.30   1495.26   1505.47   1519.31   1520.69   1571.72
        |    1574.38   1666.29   1669.07   1695.62   1696.81   3049.77
        |    3053.52   3125.68   3128.97   3135.42   3136.58   3176.46
        |    3176.66   3200.08   3200.26   3210.87   3210.91   3227.09
        |    3227.23   3919.05   3919.22
        | Vibrational zero-point energies [kcal/mol]:
        |       0.06      0.06      0.08      0.15      0.23      0.28
        |       0.34      0.40      0.40      0.46      0.48      0.48
        |       0.49      0.50      0.52      0.56      0.60      0.61
        |       0.62      0.63      0.69      0.72      0.79      0.82
        |       0.83      0.94      0.95      0.95      1.08      1.10
        |       1.12      1.20      1.20      1.23      1.23      1.24
        |       1.24      1.36      1.37      1.40      1.40      1.43
        |       1.43      1.48      1.49      1.49      1.60      1.64
        |       1.64      1.65      1.69      1.72      1.73      1.74
        |       1.75      1.82      1.83      1.88      1.88      1.91
        |       1.91      1.98      1.98      2.01      2.04      2.12
        |       2.12      2.14      2.15      2.17      2.17      2.25
        |       2.25      2.38      2.39      2.42      2.43      4.36
        |       4.37      4.47      4.47      4.48      4.48      4.54
        |       4.54      4.57      4.57      4.59      4.59      4.61
        |       4.61      5.60      5.60
        | Vibrational zero-point energy:    +0.27727535 hartree  = 
        |                                       +173.99 kcal/mol = 
        |                                         +7.55 eV       = 
        |                                     +60854.90 cm^-1 
        | V0 + zero-point energy (V1)  :  -731.46148775 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  4.940E+02 |   3.333E+27 |  1.873E+06 | 1.394E-123 |  4.807E+04 |  1.000E+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 | 1.290E-114 |  4.447E+13 |  8.705E-90 |  3.001E+38 
        | ---------------------------------------------------------------
        |            |          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 |  -731.54514005 |  -731.50299469 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:42 |
                                                            | Elapsed time: 22.0 msecs |
                                                            ----------------------------
