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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_R01 
   -------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_BPA_R01.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       |     -807.46937080 |     -807.49327820 *
             ---------------------------------------------------
              * 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) = -807.49327820 hartree
          min(V1) = -807.20475291 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  |  181.05 |    245.12  |    1   |   C1  |   -251.64  
          -------------------------------------------------------------------------------------
          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): -807.49327820 hartree
        | Total mass [root]     : 245.1178 amu
        | Total mass            : 245.1178 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -1.18025263   +0.47380796   +0.03952799  [ 12.000 amu]
        |    C    -2.47619435   +1.04320190   +0.14243398  [ 12.000 amu]
        |    C    -3.61844523   +0.29242289   +0.01889402  [ 12.000 amu]
        |    C    -3.52371809   -1.07350084   -0.24526006  [ 12.000 amu]
        |    C    -2.26924481   -1.66533950   -0.39267253  [ 12.000 amu]
        |    C    -1.12835380   -0.90311131   -0.27876973  [ 12.000 amu]
        |    H    -2.56834857   +2.09951827   +0.34917897  [  1.008 amu]
        |    H    -4.59617408   +0.74027119   +0.12741313  [  1.008 amu]
        |    O    -4.67427421   -1.77236743   -0.35436782  [ 15.995 amu]
        |    H    -2.19263699   -2.72426511   -0.61154473  [  1.008 amu]
        |    H    -0.16365026   -1.37023929   -0.41643323  [  1.008 amu]
        |    C    +0.03369022   +1.37716668   -0.24942908  [ 12.000 amu]
        |    C    +1.34723040   +0.59149148   -0.17468197  [ 12.000 amu]
        |    C    -0.20229676   +1.93734289   -1.66501476  [ 12.000 amu]
        |    C    +0.11729354   +2.57561827   +0.70958793  [ 12.000 amu]
        |    C    +2.13752382   +0.34400362   -1.28942778  [ 12.000 amu]
        |    C    +3.33227493   -0.35950879   -1.19853329  [ 12.000 amu]
        |    C    +3.76375826   -0.83642859   +0.02758184  [ 12.000 amu]
        |    C    +2.98735523   -0.60591956   +1.15662964  [ 12.000 amu]
        |    C    +1.80362906   +0.09654187   +1.05044701  [ 12.000 amu]
        |    H    +1.83817994   +0.69623905   -2.26569531  [  1.008 amu]
        |    H    +3.92470274   -0.53147366   -2.09025091  [  1.008 amu]
        |    O    +4.92242322   -1.52989877   +0.18383801  [ 15.995 amu]
        |    H    +3.32372679   -0.98341397   +2.11268484  [  1.008 amu]
        |    H    +1.19614581   +0.23927973   +1.93214758  [  1.008 amu]
        |    H    +0.62156911   +2.58586259   -1.96534975  [  1.008 amu]
        |    H    -0.31356705   +1.14518172   -2.40618094  [  1.008 amu]
        |    H    -1.11604127   +2.53087612   -1.67930849  [  1.008 amu]
        |    H    +0.98698428   +3.17890715   +0.44769252  [  1.008 amu]
        |    H    -0.76273002   +3.21429712   +0.62877396  [  1.008 amu]
        |    H    +0.20611573   +2.25692751   +1.74322926  [  1.008 amu]
        |    H    +5.36350557   -1.61177675   -0.66123474  [  1.008 amu]
        |    H    -4.48239201   -2.69158275   -0.54171244  [  1.008 amu]
        |    O    -1.06853106   +0.31206166   +2.12760434  [ 15.995 amu]
        |    H    -1.63158462   -0.46504650   +2.20181760  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.055E+06  +1.368E+07  +1.479E+07  [ 8.203E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |    -251.64     40.90     47.16     71.88     91.92    126.67
        |     162.15    176.53    204.94    215.88    237.19    251.34
        |     257.32    297.60    331.61    352.28    355.68    359.70
        |     384.58    395.07    421.78    423.88    432.15    435.53
        |     472.06    500.53    543.88    553.70    581.18    649.14
        |     654.34    664.42    723.29    762.91    768.63    783.64
        |     820.14    834.26    841.42    851.08    861.94    878.42
        |     943.51    959.62    974.95    975.59    993.73   1021.42
        |    1027.07   1037.98   1044.72   1104.12   1136.90   1143.52
        |    1153.08   1183.14   1193.40   1204.28   1210.29   1229.58
        |    1252.86   1284.32   1318.92   1330.88   1332.56   1337.17
        |    1369.70   1383.89   1409.54   1431.61   1475.51   1481.49
        |    1494.58   1499.65   1512.21   1524.02   1542.41   1576.51
        |    1617.07   1660.18   1664.08   1695.29   3052.01   3064.52
        |    3127.10   3130.73   3134.29   3177.76   3182.03   3182.40
        |    3214.36   3218.09   3227.19   3229.75   3234.28   3236.22
        |    3859.56   3908.89   3918.70
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.06      0.07      0.10      0.13      0.18
        |       0.23      0.25      0.29      0.31      0.34      0.36
        |       0.37      0.43      0.47      0.50      0.51      0.51
        |       0.55      0.56      0.60      0.61      0.62      0.62
        |       0.67      0.72      0.78      0.79      0.83      0.93
        |       0.94      0.95      1.03      1.09      1.10      1.12
        |       1.17      1.19      1.20      1.22      1.23      1.26
        |       1.35      1.37      1.39      1.39      1.42      1.46
        |       1.47      1.48      1.49      1.58      1.63      1.63
        |       1.65      1.69      1.71      1.72      1.73      1.76
        |       1.79      1.84      1.89      1.90      1.90      1.91
        |       1.96      1.98      2.02      2.05      2.11      2.12
        |       2.14      2.14      2.16      2.18      2.20      2.25
        |       2.31      2.37      2.38      2.42      4.36      4.38
        |       4.47      4.48      4.48      4.54      4.55      4.55
        |       4.60      4.60      4.61      4.62      4.62      4.63
        |       5.52      5.59      5.60
        | Vibrational zero-point energy:    +0.28852529 hartree  = 
        |                                       +181.05 kcal/mol = 
        |                                         +7.85 eV       = 
        |                                     +63323.98 cm^-1 
        | V0 + zero-point energy (V1)  :  -807.20475291 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 |  4.166E+06 | 4.395E-128 |  2.265E+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 | 2.015E-118 |  1.038E+15 |  1.360E-93 |  7.008E+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 |  -807.29137997 |  -807.24923461 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:43 |
                                                            | Elapsed time: 24.6 msecs |
                                                            ----------------------------
