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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)   : 13:23:43
  Python interpreter version: 3.10.12
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   -------------------------------
    Analysis of STRUC: TS_BPA_R02 
   -------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_BPA_R02.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       |     -807.46900940 |     -807.49294180 *
             ---------------------------------------------------
              * 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) = -807.49294180 hartree
          min(V1) = -807.20476565 hartree
       
          Relative energies (in kcal/mol):
          -------------------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  | imag.freq. 
          -------------------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  180.83 |    245.12  |    1   |   C1  |   -354.64  
          -------------------------------------------------------------------------------------
          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): -807.49294180 hartree
        | Total mass [root]     : 245.1178 amu
        | Total mass            : 245.1178 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -1.27319842   -0.20610034   -0.84279615  [ 12.000 amu]
        |    C    -1.10968658   +0.57651971   +0.33040767  [ 12.000 amu]
        |    C    -2.08765081   +0.47061436   +1.30230435  [ 12.000 amu]
        |    C    -3.15549534   -0.41395857   +1.17853201  [ 12.000 amu]
        |    C    -3.25458483   -1.24627036   +0.06826118  [ 12.000 amu]
        |    C    -2.30068208   -1.16357875   -0.92505575  [ 12.000 amu]
        |    C    +0.12584502   +1.46671733   +0.47261030  [ 12.000 amu]
        |    C    +0.01586184   +2.64126357   -0.51045745  [ 12.000 amu]
        |    O    -4.30055563   -2.11308468   +0.02305724  [ 15.995 amu]
        |    C    +1.36842751   +0.60634121   +0.21457432  [ 12.000 amu]
        |    C    +1.55442594   -0.56211955   +0.94990880  [ 12.000 amu]
        |    C    +2.66722087   -1.36378371   +0.77486263  [ 12.000 amu]
        |    C    +3.63590706   -1.01000444   -0.15731219  [ 12.000 amu]
        |    C    +3.46976171   +0.14478563   -0.90384094  [ 12.000 amu]
        |    C    +2.34738539   +0.93678642   -0.71471343  [ 12.000 amu]
        |    O    +4.74997769   -1.75662924   -0.37636207  [ 15.995 amu]
        |    C    +0.24983026   +2.05931246   +1.88504574  [ 12.000 amu]
        |    O    -2.12155045   +1.07937809   -2.18645264  [ 15.995 amu]
        |    H    +4.74376647   -2.52093461   +0.19907250  [  1.008 amu]
        |    H    +2.78070874   -2.26860298   +1.36137791  [  1.008 amu]
        |    H    +0.80461753   -0.86409865   +1.67114483  [  1.008 amu]
        |    H    +2.24628673   +1.82716112   -1.31846755  [  1.008 amu]
        |    H    +4.22198438   +0.41418229   -1.63246159  [  1.008 amu]
        |    H    +1.17663698   +2.62854934   +1.95232515  [  1.008 amu]
        |    H    -0.57543290   +2.73858499   +2.10454747  [  1.008 amu]
        |    H    +0.27748723   +1.28708647   +2.65393265  [  1.008 amu]
        |    H    -0.03906433   +2.30927824   -1.54425720  [  1.008 amu]
        |    H    -0.89667212   +3.20049736   -0.30427987  [  1.008 amu]
        |    H    +0.86102795   +3.32073580   -0.38975908  [  1.008 amu]
        |    H    -2.02811929   +1.06627424   +2.20161953  [  1.008 amu]
        |    H    -3.90799337   -0.48165893   +1.95236329  [  1.008 amu]
        |    H    -2.36134030   -1.79038813   -1.80568210  [  1.008 amu]
        |    H    -0.44595462   -0.28304404   -1.53190201  [  1.008 amu]
        |    H    -4.27854043   -2.60240579   -0.79901575  [  1.008 amu]
        |    H    -2.87197651   +1.33872546   -1.63983703  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.775E+06  +1.306E+07  +1.440E+07  [ 8.979E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |    -354.64     18.39     39.25     51.48    104.67    120.31
        |     146.95    162.48    168.24    198.07    240.31    278.68
        |     284.69    316.80    329.70    341.43    343.09    346.70
        |     362.63    387.94    407.39    419.56    429.84    436.96
        |     480.96    502.51    550.50    573.99    584.25    649.73
        |     655.85    663.57    734.30    764.56    781.03    785.05
        |     838.80    852.33    858.68    862.95    866.41    870.32
        |     947.21    963.90    979.01    982.21    997.44   1000.11
        |    1036.02   1039.70   1042.80   1113.54   1120.02   1143.58
        |    1146.27   1183.93   1193.25   1204.25   1206.40   1215.78
        |    1268.48   1272.26   1300.61   1313.91   1328.22   1336.16
        |    1362.68   1375.64   1412.18   1434.73   1456.99   1481.90
        |    1491.96   1502.65   1516.81   1519.35   1541.30   1569.80
        |    1617.10   1651.63   1666.07   1694.76   3052.06   3059.22
        |    3126.32   3130.54   3137.72   3166.10   3177.40   3197.72
        |    3200.28   3214.12   3214.60   3230.50   3232.26   3233.79
        |    3842.80   3917.81   3919.50
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.03      0.06      0.07      0.15      0.17
        |       0.21      0.23      0.24      0.28      0.34      0.40
        |       0.41      0.45      0.47      0.49      0.49      0.50
        |       0.52      0.55      0.58      0.60      0.61      0.62
        |       0.69      0.72      0.79      0.82      0.84      0.93
        |       0.94      0.95      1.05      1.09      1.12      1.12
        |       1.20      1.22      1.23      1.23      1.24      1.24
        |       1.35      1.38      1.40      1.40      1.43      1.43
        |       1.48      1.49      1.49      1.59      1.60      1.63
        |       1.64      1.69      1.71      1.72      1.72      1.74
        |       1.81      1.82      1.86      1.88      1.90      1.91
        |       1.95      1.97      2.02      2.05      2.08      2.12
        |       2.13      2.15      2.17      2.17      2.20      2.24
        |       2.31      2.36      2.38      2.42      4.36      4.37
        |       4.47      4.48      4.49      4.53      4.54      4.57
        |       4.58      4.59      4.60      4.62      4.62      4.62
        |       5.49      5.60      5.60
        | Vibrational zero-point energy:    +0.28817615 hartree  = 
        |                                       +180.83 kcal/mol = 
        |                                         +7.84 eV       = 
        |                                     +63247.35 cm^-1 
        | V0 + zero-point energy (V1)  :  -807.20476565 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 |  4.358E+06 | 2.458E-127 |  8.754E+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 | 1.179E-117 |  4.198E+15 |  7.956E-93 |  2.833E+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 |  -807.29271164 |  -807.25056628 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:43 |
                                                            | Elapsed time: 24.7 msecs |
                                                            ----------------------------
