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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)   : 13:23:40
  Python interpreter version: 3.10.12
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   --------------------------------
    Analysis of STRUC: TS_4C_4D_w1 
   --------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_4C_4D_w1.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) = -883.30810450 hartree
          min(V1) = -883.00772484 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  |  188.49 |    262.12  |    1   |   C1  |  -1123.17  
          -------------------------------------------------------------------------------------
          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(18)O(4)
        | Number of atoms       : 37
        | Number of electrons   : 140
        | Vibrational DOFs      : 105
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -883.30810450 hartree
        | Total mass [root]     : 262.1205 amu
        | Total mass            : 262.1205 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +1.57889853   +1.63830747   -0.65342080  [ 12.000 amu]
        |    C    +0.55329928   +1.21057083   +0.11675638  [ 12.000 amu]
        |    C    +0.77944736   +0.26057489   +1.18690719  [ 12.000 amu]
        |    C    +1.70248156   -0.69105739   +1.19606328  [ 12.000 amu]
        |    C    +3.49509668   +0.07399834   -0.25695680  [ 12.000 amu]
        |    C    +2.96546949   +1.26387339   -0.61517663  [ 12.000 amu]
        |    C    -0.86653714   +1.77995108   +0.01854840  [ 12.000 amu]
        |    C    -1.10198757   +2.71568031   +1.21557871  [ 12.000 amu]
        |    O    +4.65986478   -0.37229895   -0.18792557  [ 15.995 amu]
        |    C    -1.86106531   +0.61465419   -0.01180598  [ 12.000 amu]
        |    C    -3.00036655   +0.56161038   +0.77734662  [ 12.000 amu]
        |    C    -3.89580339   -0.49774726   +0.69063578  [ 12.000 amu]
        |    C    -3.66314939   -1.53227542   -0.20020112  [ 12.000 amu]
        |    C    -2.52675591   -1.50065249   -1.00017639  [ 12.000 amu]
        |    C    -1.64711667   -0.44244118   -0.89824338  [ 12.000 amu]
        |    O    -4.49945131   -2.59651367   -0.33064126  [ 15.995 amu]
        |    C    -1.08290971   +2.60551343   -1.25850946  [ 12.000 amu]
        |    O    +2.44942988   -0.98313563   +0.05119199  [ 15.995 amu]
        |    H    -5.24069967   -2.49684872   +0.26597925  [  1.008 amu]
        |    H    -4.77626142   -0.51209141   +1.32332874  [  1.008 amu]
        |    H    -3.21472868   +1.35072959   +1.48431991  [  1.008 amu]
        |    H    -0.75689305   -0.43998356   -1.51549430  [  1.008 amu]
        |    H    -2.34544938   -2.31301211   -1.69059500  [  1.008 amu]
        |    H    -0.85023555   +2.02860121   -2.15341950  [  1.008 amu]
        |    H    -2.12828664   +2.90918116   -1.31688120  [  1.008 amu]
        |    H    -0.47294305   +3.50993970   -1.25980986  [  1.008 amu]
        |    H    -0.33751341   +3.49210319   +1.21897927  [  1.008 amu]
        |    H    -2.07509435   +3.20461832   +1.15016025  [  1.008 amu]
        |    H    -1.05389509   +2.19216164   +2.17072037  [  1.008 amu]
        |    H    +0.16936513   +0.33002094   +2.07970224  [  1.008 amu]
        |    H    +1.92103311   -1.32990741   +2.04093119  [  1.008 amu]
        |    H    +3.69130876   +1.97798199   -0.97857296  [  1.008 amu]
        |    H    +1.36618200   +2.42739770   -1.36433794  [  1.008 amu]
        |    H    +4.61082842   -1.77475783   -0.04420287  [  1.008 amu]
        |    O    +4.07781573   -2.69238833   +0.08137192  [ 15.995 amu]
        |    H    +4.31403513   -3.08849423   +0.92097636  [  1.008 amu]
        |    H    +3.09468928   -1.99294090   +0.13484703  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +5.500E+06  +1.500E+07  +1.847E+07  [ 1.523E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |   -1123.17     31.30     36.34     41.05     76.57    105.32
        |     122.51    160.50    208.84    224.82    249.26    264.83
        |     296.79    308.08    312.96    334.45    342.35    352.83
        |     366.86    400.89    417.54    429.60    453.84    472.03
        |     494.23    520.36    536.07    545.74    569.79    620.61
        |     628.83    633.37    663.27    666.87    686.44    714.61
        |     757.09    762.10    774.27    786.97    832.94    835.18
        |     860.67    870.35    918.58    943.81    951.23    956.27
        |     961.41    969.94   1007.70   1030.36   1034.93   1042.03
        |    1081.56   1107.16   1132.90   1136.57   1141.91   1186.89
        |    1203.04   1211.69   1245.58   1265.43   1278.20   1284.17
        |    1313.21   1337.18   1371.05   1376.17   1399.83   1408.89
        |    1428.00   1443.75   1470.46   1481.59   1493.74   1501.89
        |    1515.92   1520.18   1570.26   1577.47   1647.20   1665.43
        |    1694.16   1716.67   1742.73   1902.56   2312.33   3051.03
        |    3055.23   3125.00   3127.66   3137.32   3138.27   3177.32
        |    3187.93   3189.41   3191.96   3216.90   3218.84   3218.85
        |    3220.69   3917.93   3925.72
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.04      0.05      0.06      0.11      0.15
        |       0.18      0.23      0.30      0.32      0.36      0.38
        |       0.42      0.44      0.45      0.48      0.49      0.50
        |       0.52      0.57      0.60      0.61      0.65      0.67
        |       0.71      0.74      0.77      0.78      0.81      0.89
        |       0.90      0.91      0.95      0.95      0.98      1.02
        |       1.08      1.09      1.11      1.13      1.19      1.19
        |       1.23      1.24      1.31      1.35      1.36      1.37
        |       1.37      1.39      1.44      1.47      1.48      1.49
        |       1.55      1.58      1.62      1.62      1.63      1.70
        |       1.72      1.73      1.78      1.81      1.83      1.84
        |       1.88      1.91      1.96      1.97      2.00      2.01
        |       2.04      2.06      2.10      2.12      2.14      2.15
        |       2.17      2.17      2.24      2.26      2.35      2.38
        |       2.42      2.45      2.49      2.72      3.31      4.36
        |       4.37      4.47      4.47      4.49      4.49      4.54
        |       4.56      4.56      4.56      4.60      4.60      4.60
        |       4.60      5.60      5.61
        | Vibrational zero-point energy:    +0.30037966 hartree  = 
        |                                       +188.49 kcal/mol = 
        |                                         +8.17 eV       = 
        |                                     +65925.72 cm^-1 
        | V0 + zero-point energy (V1)  :  -883.00772484 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  6.084E+02 |   4.106E+27 |  5.677E+06 | 7.109E-133 |  1.039E+06 |  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 | 2.456E-123 |  3.589E+15 |  1.657E-98 |  2.422E+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 |  -883.09552270 |  -883.05337735 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.TS_4C_4D_w1.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:40 |
                                                            | Elapsed time: 32.6 msecs |
                                                            ----------------------------
