 -------------------------------------------------------------
  Program version: Pilgrim vv2023.1a (2023-Jun-23)
 -------------------------------------------------------------
                                                            
          A Thermal Rate Constant Calculator and            
              Kinetic Monte Carlo Simulator                 
                                                            
 -------------------------------------------------------------
  Current date (YY-MM-DD)   : 2025-07-22
  Current time (HH:MM:SS)   : 13:23:43
  Python interpreter version: 3.10.12
 -------------------------------------------------------------


   -----------------------------
    Analysis of STRUC: TS_4B_4C 
   -----------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_4B_4C.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       |     -806.87828090 |     -806.89463440 *
             ---------------------------------------------------
              * 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) = -806.89463440 hartree
          min(V1) = -806.61541646 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  |  175.21 |    244.11  |    1   |   C1  |   -499.50  
          -------------------------------------------------------------------------------------
          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(3)
        | Number of atoms       : 34
        | Number of electrons   : 130
        | Vibrational DOFs      : 96
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -806.89463440 hartree
        | Total mass [root]     : 244.1099 amu
        | Total mass            : 244.1099 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +1.15437760   -0.71419833   -0.54008165  [ 12.000 amu]
        |    C    +0.98357399   +0.64348513   -0.24957952  [ 12.000 amu]
        |    C    +1.89198020   +1.27441843   +0.59366680  [ 12.000 amu]
        |    C    +3.17262474   +0.80258618   +0.80495735  [ 12.000 amu]
        |    C    +3.41394232   -0.95681652   +0.30841690  [ 12.000 amu]
        |    C    +2.20412268   -1.50094133   -0.10783764  [ 12.000 amu]
        |    C    -0.30722962   +1.32985568   -0.71571197  [ 12.000 amu]
        |    C    -0.48634524   +2.72107136   -0.08946285  [ 12.000 amu]
        |    O    +4.33386373   -1.72222014   +0.93574519  [ 15.995 amu]
        |    C    -1.52821040   +0.48827109   -0.33561712  [ 12.000 amu]
        |    C    -2.51862755   +0.12948511   -1.23682394  [ 12.000 amu]
        |    C    -3.63020581   -0.60574553   -0.84107155  [ 12.000 amu]
        |    C    -3.76956545   -0.99672801   +0.47971758  [ 12.000 amu]
        |    C    -2.78687262   -0.65010239   +1.40066985  [ 12.000 amu]
        |    C    -1.69021443   +0.07819168   +0.98900148  [ 12.000 amu]
        |    O    -4.83075185   -1.71715441   +0.92953387  [ 15.995 amu]
        |    C    -0.17892483   +1.52083268   -2.23499397  [ 12.000 amu]
        |    O    +3.87928810   +0.19650468   -0.24635344  [ 15.995 amu]
        |    H    -5.43025313   -1.89273227   +0.20484804  [  1.008 amu]
        |    H    -4.38609105   -0.87359965   -1.57074098  [  1.008 amu]
        |    H    -2.44180840   +0.41442092   -2.27654511  [  1.008 amu]
        |    H    -0.92490717   +0.32247727   +1.71567046  [  1.008 amu]
        |    H    -2.89508355   -0.96395300   +2.42981474  [  1.008 amu]
        |    H    -1.02598628   +2.07792046   -2.63862187  [  1.008 amu]
        |    H    +0.72802851   +2.08485474   -2.45248197  [  1.008 amu]
        |    H    -0.10891822   +0.56576259   -2.75592684  [  1.008 amu]
        |    H    +0.35026265   +3.37655266   -0.33656821  [  1.008 amu]
        |    H    -1.39932981   +3.17402373   -0.47616453  [  1.008 amu]
        |    H    -0.58116603   +2.67167720   +0.99542009  [  1.008 amu]
        |    H    +1.56996106   +2.09851922   +1.21671455  [  1.008 amu]
        |    H    +3.79907976   +1.13153716   +1.62387287  [  1.008 amu]
        |    H    +2.08220726   -2.57132346   -0.01602725  [  1.008 amu]
        |    H    +0.30946530   -1.22951250   -0.98106583  [  1.008 amu]
        |    H    +5.20057846   -1.35189315   +0.75593167  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +3.992E+06  +1.402E+07  +1.586E+07  [ 8.880E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |    -499.50     37.96     41.33     52.45    100.55    155.12
        |     191.32    215.32    241.09    271.41    310.98    324.20
        |     335.94    338.24    344.24    354.90    358.11    385.77
        |     424.68    429.65    445.13    461.34    478.58    520.41
        |     525.38    552.80    576.25    634.37    663.24    702.94
        |     734.66    761.90    776.40    799.30    827.59    837.02
        |     858.15    865.09    870.41    915.50    944.85    959.84
        |     969.67    972.78    977.37   1005.55   1033.70   1040.60
        |    1046.25   1119.66   1138.56   1140.32   1166.87   1190.36
        |    1201.49   1204.99   1213.70   1249.63   1268.78   1284.44
        |    1314.59   1316.29   1338.54   1350.94   1372.61   1407.07
        |    1428.17   1432.74   1462.51   1481.68   1495.80   1499.83
        |    1512.48   1515.44   1523.69   1571.81   1607.15   1661.97
        |    1666.03   1694.56   3048.98   3052.59   3126.14   3128.99
        |    3132.80   3136.31   3178.73   3188.88   3191.46   3194.82
        |    3212.96   3219.80   3219.96   3221.75   3887.41   3917.93
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.05      0.06      0.07      0.14      0.22
        |       0.27      0.31      0.34      0.39      0.44      0.46
        |       0.48      0.48      0.49      0.51      0.51      0.55
        |       0.61      0.61      0.64      0.66      0.68      0.74
        |       0.75      0.79      0.82      0.91      0.95      1.00
        |       1.05      1.09      1.11      1.14      1.18      1.20
        |       1.23      1.24      1.24      1.31      1.35      1.37
        |       1.39      1.39      1.40      1.44      1.48      1.49
        |       1.50      1.60      1.63      1.63      1.67      1.70
        |       1.72      1.72      1.74      1.79      1.81      1.84
        |       1.88      1.88      1.91      1.93      1.96      2.01
        |       2.04      2.05      2.09      2.12      2.14      2.14
        |       2.16      2.17      2.18      2.25      2.30      2.38
        |       2.38      2.42      4.36      4.36      4.47      4.47
        |       4.48      4.48      4.54      4.56      4.56      4.57
        |       4.59      4.60      4.60      4.61      5.56      5.60
        | Vibrational zero-point energy:    +0.27921794 hartree  = 
        |                                       +175.21 kcal/mol = 
        |                                         +7.60 eV       = 
        |                                     +61281.25 cm^-1 
        | V0 + zero-point energy (V1)  :  -806.61541646 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  5.468E+02 |   3.690E+27 |  4.334E+06 | 2.963E-124 |  7.994E+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 | 7.021E-115 |  1.894E+14 |  4.738E-90 |  1.278E+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 |  -806.70043707 |  -806.65829171 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:43 |
                                                            | Elapsed time: 23.6 msecs |
                                                            ----------------------------
