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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_5A_3B_w2 
   --------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_5A_3B_w2.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) = -959.80831880 hartree
          min(V1) = -959.48116665 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  |  205.29 |    280.13  |    1   |   C1  |  -1110.15  
          -------------------------------------------------------------------------------------
          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(20)O(5)
        | Number of atoms       : 40
        | Number of electrons   : 150
        | Vibrational DOFs      : 114
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -959.80831880 hartree
        | Total mass [root]     : 280.1310 amu
        | Total mass            : 280.1310 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +1.81992165   +0.71262512   -0.76430508  [ 12.000 amu]
        |    C    +2.11830961   -0.49425942   -0.12914063  [ 12.000 amu]
        |    C    +3.31041269   -0.56306494   +0.57598628  [ 12.000 amu]
        |    C    +4.17637741   +0.52166714   +0.64711102  [ 12.000 amu]
        |    C    +3.85947556   +1.70671130   +0.00447772  [ 12.000 amu]
        |    C    +2.66833693   +1.79901257   -0.70658969  [ 12.000 amu]
        |    C    +1.15175213   -1.67517027   -0.26675753  [ 12.000 amu]
        |    C    +1.25447903   -2.20233187   -1.70516437  [ 12.000 amu]
        |    O    +4.66215936   +2.80292424   +0.03753356  [ 15.995 amu]
        |    C    -0.26199299   -1.20141404   +0.07267337  [ 12.000 amu]
        |    C    -1.34067274   -1.37097789   -0.75466879  [ 12.000 amu]
        |    C    -2.60746086   -0.84300369   -0.40526812  [ 12.000 amu]
        |    C    -2.87504276   -0.31286205   +0.90288560  [ 12.000 amu]
        |    C    -1.72408829   -0.13810535   +1.72470785  [ 12.000 amu]
        |    C    -0.49180109   -0.56991412   +1.31831451  [ 12.000 amu]
        |    O    -4.05753085   +0.04520468   +1.19069571  [ 15.995 amu]
        |    O    -3.70660685   -1.12065092   -1.18786717  [ 15.995 amu]
        |    C    +1.50530281   -2.83231602   +0.67975220  [ 12.000 amu]
        |    O    -2.39386600   +1.65391965   -1.24728689  [ 15.995 amu]
        |    H    +5.44429670   +2.61340817   +0.55502997  [  1.008 amu]
        |    H    +5.09957883   +0.43751861   +1.20935980  [  1.008 amu]
        |    H    +3.58980718   -1.47073860   +1.09201193  [  1.008 amu]
        |    H    +0.88799498   +0.80898096   -1.30794444  [  1.008 amu]
        |    H    +2.42050289   +2.72813725   -1.20125502  [  1.008 amu]
        |    H    +2.28493403   -2.49103437   -1.91192293  [  1.008 amu]
        |    H    +0.62363904   -3.08053262   -1.85255752  [  1.008 amu]
        |    H    +0.96984496   -1.44372192   -2.43454739  [  1.008 amu]
        |    H    +1.51588247   -2.51680740   +1.72319325  [  1.008 amu]
        |    H    +0.76070647   -3.62158955   +0.57775514  [  1.008 amu]
        |    H    +2.48020548   -3.25898703   +0.43945916  [  1.008 amu]
        |    H    +0.35393575   -0.41318487   +1.97775905  [  1.008 amu]
        |    H    -1.86330878   +0.30579824   +2.70185169  [  1.008 amu]
        |    H    -2.31705422   +0.49602578   -0.76230096  [  1.008 amu]
        |    H    -1.25543848   -1.85684809   -1.71714950  [  1.008 amu]
        |    H    -4.21890918   +1.65001115   +0.87336723  [  1.008 amu]
        |    H    -4.45743861   -0.87050741   -0.62867736  [  1.008 amu]
        |    H    -2.86352532   +1.55829198   -2.07969599  [  1.008 amu]
        |    O    -4.09216331   +2.54203388   +0.45013155  [ 15.995 amu]
        |    H    -3.85464074   +3.15107014   +1.14713811  [  1.008 amu]
        |    H    -3.02158722   +2.13104667   -0.60694393  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +6.269E+06  +1.711E+07  +2.006E+07  [ 2.152E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |   -1110.15     23.35     33.79     37.65     42.32     71.24
        |      91.70    122.75    153.98    184.24    218.45    226.63
        |     250.48    270.71    287.45    304.95    313.15    320.24
        |     340.24    344.32    348.38    359.38    364.21    392.27
        |     407.21    425.50    429.19    449.24    465.06    495.46
        |     520.44    546.36    550.09    553.63    587.44    610.67
        |     618.20    634.69    662.13    664.33    681.43    759.29
        |     768.11    795.20    826.95    835.77    861.66    869.14
        |     872.71    917.00    926.68    942.80    958.39    960.94
        |     972.60   1003.99   1021.65   1035.72   1043.08   1071.81
        |    1102.60   1136.63   1143.00   1163.24   1186.76   1204.49
        |    1213.29   1219.59   1226.90   1254.04   1277.46   1312.21
        |    1317.04   1338.92   1340.74   1376.59   1406.13   1412.81
        |    1431.33   1443.18   1464.54   1482.11   1493.89   1502.85
        |    1505.38   1519.16   1521.28   1573.32   1583.98   1612.03
        |    1655.24   1665.89   1684.82   1695.14   1700.97   2833.24
        |    3050.35   3054.33   3126.47   3129.36   3135.53   3136.61
        |    3178.94   3185.51   3192.47   3209.17   3211.29   3217.79
        |    3220.65   3222.80   3711.47   3895.28   3918.34   3959.58
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.03      0.05      0.05      0.06      0.10
        |       0.13      0.18      0.22      0.26      0.31      0.32
        |       0.36      0.39      0.41      0.44      0.45      0.46
        |       0.49      0.49      0.50      0.51      0.52      0.56
        |       0.58      0.61      0.61      0.64      0.66      0.71
        |       0.74      0.78      0.79      0.79      0.84      0.87
        |       0.88      0.91      0.95      0.95      0.97      1.09
        |       1.10      1.14      1.18      1.19      1.23      1.24
        |       1.25      1.31      1.32      1.35      1.37      1.37
        |       1.39      1.44      1.46      1.48      1.49      1.53
        |       1.58      1.62      1.63      1.66      1.70      1.72
        |       1.73      1.74      1.75      1.79      1.83      1.88
        |       1.88      1.91      1.92      1.97      2.01      2.02
        |       2.05      2.06      2.09      2.12      2.14      2.15
        |       2.15      2.17      2.17      2.25      2.26      2.30
        |       2.37      2.38      2.41      2.42      2.43      4.05
        |       4.36      4.37      4.47      4.47      4.48      4.48
        |       4.54      4.55      4.56      4.59      4.59      4.60
        |       4.60      4.61      5.31      5.57      5.60      5.66
        | Vibrational zero-point energy:    +0.32715215 hartree  = 
        |                                       +205.29 kcal/mol = 
        |                                         +8.90 eV       = 
        |                                     +71801.60 cm^-1 
        | V0 + zero-point energy (V1)  :  -959.48116665 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  6.722E+02 |   4.536E+27 |  6.748E+06 | 1.063E-143 |  3.204E+07 |  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 | 4.821E-134 |  1.454E+17 | 3.254E-109 |  9.809E+41 
        | ---------------------------------------------------------------
        |            |          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 |  -959.57245929 |  -959.53031393 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.TS_5A_3B_w2.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:40 |
                                                            | Elapsed time: 37.3 msecs |
                                                            ----------------------------
