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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: TS_2B_R11 
   ------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_2B_R11.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) = -882.69669540 hartree
          min(V1) = -882.40897293 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  |  180.55 |    261.11  |    1   |   C1  |  -1499.73  
          -------------------------------------------------------------------------------------
          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(4)
        | Number of atoms       : 36
        | Number of electrons   : 139
        | Vibrational DOFs      : 102
        | Charge                : 0
        | Multiplicity          : 2
        | Electronic energy (V0): -882.69669540 hartree
        | Total mass [root]     : 261.1127 amu
        | Total mass            : 261.1127 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +1.08822976   -1.01481421   +0.73378317  [ 12.000 amu]
        |    C    +1.06025356   +0.31581479   +0.26732034  [ 12.000 amu]
        |    C    +2.19345502   +0.69594386   -0.43225138  [ 12.000 amu]
        |    C    +3.29544047   -0.09104392   -0.67879507  [ 12.000 amu]
        |    C    +3.28233831   -1.39077024   -0.19130891  [ 12.000 amu]
        |    C    +2.17853221   -1.84536664   +0.50943992  [ 12.000 amu]
        |    C    -0.11935721   +1.24316326   +0.58365214  [ 12.000 amu]
        |    C    -0.04953672   +1.60357414   +2.07709763  [ 12.000 amu]
        |    O    +4.36377864   -2.17118144   -0.43373165  [ 15.995 amu]
        |    C    -1.43907375   +0.55945632   +0.20124995  [ 12.000 amu]
        |    C    -1.56814464   -0.02477474   -1.05861145  [ 12.000 amu]
        |    C    -2.74983112   -0.61044325   -1.46920172  [ 12.000 amu]
        |    C    -3.85006908   -0.62798033   -0.61797223  [ 12.000 amu]
        |    C    -3.74623406   -0.05499513   +0.63905188  [ 12.000 amu]
        |    C    -2.55368588   +0.53144398   +1.03539811  [ 12.000 amu]
        |    O    -5.03401721   -1.19201801   -0.96330602  [ 15.995 amu]
        |    C    -0.06053114   +2.55504248   -0.21260211  [ 12.000 amu]
        |    O    +0.08028941   -1.57128057   +1.44595568  [ 15.995 amu]
        |    H    -4.97694722   -1.55161029   -1.84826903  [  1.008 amu]
        |    H    -2.81686041   -1.06001115   -2.45331158  [  1.008 amu]
        |    H    -0.71847075   -0.03030815   -1.72979041  [  1.008 amu]
        |    H    -2.50468258   +0.96853576   +2.02285754  [  1.008 amu]
        |    H    -4.60191387   -0.07313509   +1.29963215  [  1.008 amu]
        |    H    -0.96297153   +3.13140024   -0.00767035  [  1.008 amu]
        |    H    +0.80287255   +3.15642934   +0.06343673  [  1.008 amu]
        |    H    -0.01343576   +2.37409264   -1.28609915  [  1.008 amu]
        |    H    -0.15223475   +0.73084623   +2.72207926  [  1.008 amu]
        |    H    +0.91786432   +2.05930965   +2.28482769  [  1.008 amu]
        |    H    -0.82012092   +2.32757027   +2.34480445  [  1.008 amu]
        |    H    +4.14048156   +0.27472773   -1.24343618  [  1.008 amu]
        |    H    +2.13292248   -2.85737496   +0.89195849  [  1.008 amu]
        |    H    +4.22908456   -3.03764831   -0.05033051  [  1.008 amu]
        |    H    -0.73683048   -1.08064907   +1.30980105  [  1.008 amu]
        |    O    +2.87664039   +2.91697294   -1.26145240  [ 15.995 amu]
        |    H    +3.64860639   +2.89757192   -0.68365130  [  1.008 amu]
        |    H    +2.31669439   +1.83037234   -0.89888778  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +5.403E+06  +1.429E+07  +1.634E+07  [ 1.262E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |   -1499.73     33.93     43.92     53.71     78.08    123.24
        |     131.03    164.23    171.57    190.75    227.89    241.14
        |     265.03    281.71    301.46    316.70    346.85    350.56
        |     353.58    354.69    357.02    383.49    404.43    428.61
        |     430.06    468.13    492.27    509.43    535.16    546.03
        |     560.56    580.67    614.33    644.58    655.98    662.62
        |     728.78    764.41    780.92    785.93    845.63    847.61
        |     862.85    870.67    876.02    880.75    948.91    964.01
        |     984.99    999.96   1004.64   1038.21   1044.67   1061.44
        |    1111.70   1126.89   1148.45   1163.49   1185.21   1196.65
        |    1205.89   1217.90   1223.40   1253.91   1275.42   1292.48
        |    1318.30   1336.40   1350.01   1370.39   1380.16   1415.33
        |    1437.16   1444.61   1482.89   1495.06   1501.70   1508.97
        |    1520.73   1524.11   1539.19   1569.71   1642.25   1662.41
        |    1689.90   1695.41   3056.10   3063.79   3131.53   3138.28
        |    3141.11   3160.10   3181.91   3200.60   3204.22   3213.60
        |    3229.01   3229.82   3786.21   3846.53   3916.22   3916.56
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.05      0.06      0.08      0.11      0.18
        |       0.19      0.23      0.25      0.27      0.33      0.34
        |       0.38      0.40      0.43      0.45      0.50      0.50
        |       0.51      0.51      0.51      0.55      0.58      0.61
        |       0.61      0.67      0.70      0.73      0.77      0.78
        |       0.80      0.83      0.88      0.92      0.94      0.95
        |       1.04      1.09      1.12      1.12      1.21      1.21
        |       1.23      1.24      1.25      1.26      1.36      1.38
        |       1.41      1.43      1.44      1.48      1.49      1.52
        |       1.59      1.61      1.64      1.66      1.69      1.71
        |       1.72      1.74      1.75      1.79      1.82      1.85
        |       1.88      1.91      1.93      1.96      1.97      2.02
        |       2.05      2.07      2.12      2.14      2.15      2.16
        |       2.17      2.18      2.20      2.24      2.35      2.38
        |       2.42      2.42      4.37      4.38      4.48      4.49
        |       4.49      4.52      4.55      4.58      4.58      4.59
        |       4.62      4.62      5.41      5.50      5.60      5.60
        | Vibrational zero-point energy:    +0.28772247 hartree  = 
        |                                       +180.55 kcal/mol = 
        |                                         +7.83 eV       = 
        |                                     +63147.78 cm^-1 
        | V0 + zero-point energy (V1)  :  -882.40897293 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  6.049E+02 |   4.082E+27 |  5.167E+06 | 5.569E-127 |  1.226E+06 |  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 | 3.481E-117 |  7.666E+15 |  2.349E-92 |  5.174E+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 |  -882.49748749 |  -882.45534213 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.TS_2B_R11.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time: 30.2 msecs |
                                                            ----------------------------
