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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_4E_4F_w2 
   --------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_4E_4F_w2.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       |    -1035.04020540 |    -1035.08193070 *
             ---------------------------------------------------
              * 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) = -1035.08193070 hartree
          min(V1) = -1034.75283385 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  |  206.51 |    296.13  |    1   |   C1  |   -748.71  
          -------------------------------------------------------------------------------------
          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(6)
        | Number of atoms       : 41
        | Number of electrons   : 158
        | Vibrational DOFs      : 117
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -1035.08193070 hartree
        | Total mass [root]     : 296.1260 amu
        | Total mass            : 296.1260 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +3.17600710   +0.94421459   +0.83602149  [ 12.000 amu]
        |    C    +2.20820462   -0.02943482   +0.61739389  [ 12.000 amu]
        |    C    +2.57121347   -1.13666506   -0.14423036  [ 12.000 amu]
        |    C    +3.84491567   -1.27380704   -0.66585199  [ 12.000 amu]
        |    C    +4.79849709   -0.29047660   -0.43055758  [ 12.000 amu]
        |    C    +4.45733385   +0.82126024   +0.32422900  [ 12.000 amu]
        |    C    +0.78811150   +0.05788816   +1.18777219  [ 12.000 amu]
        |    C    +0.61657992   -1.04836445   +2.23629148  [ 12.000 amu]
        |    O    +6.06424521   -0.36543091   -0.91339447  [ 15.995 amu]
        |    C    -0.19125019   -0.06857718   +0.02215011  [ 12.000 amu]
        |    C    -0.08360855   +0.98255573   -1.00335018  [ 12.000 amu]
        |    C    -1.08075672   +1.78483385   -1.37765454  [ 12.000 amu]
        |    C    -2.47147944   +1.80937766   -0.78633170  [ 12.000 amu]
        |    O    -2.82502001   +2.85801280   -0.27248104  [ 15.995 amu]
        |    C    +0.50367677   +1.40479347   +1.87223835  [ 12.000 amu]
        |    C    -1.11885168   -1.03824053   -0.04432198  [ 12.000 amu]
        |    C    -1.96699397   -1.23647149   -1.20013500  [ 12.000 amu]
        |    O    -2.89011723   -2.06932496   -1.23423302  [ 15.995 amu]
        |    O    -3.14909359   +0.72521381   -0.86710433  [ 15.995 amu]
        |    O    -4.88406849   +0.10462695   +0.81546790  [ 15.995 amu]
        |    H    +6.17276305   -1.17149014   -1.41745396  [  1.008 amu]
        |    H    +4.09658757   -2.14584533   -1.25854012  [  1.008 amu]
        |    H    +1.84080813   -1.91059433   -0.34695855  [  1.008 amu]
        |    H    +2.94013521   +1.82616375   +1.41401154  [  1.008 amu]
        |    H    +5.20113241   +1.58568256   +0.50162767  [  1.008 amu]
        |    H    +1.36404029   -0.91501883   +3.01763002  [  1.008 amu]
        |    H    -0.36858451   -1.00035129   +2.70330595  [  1.008 amu]
        |    H    +0.75715192   -2.04285147   +1.81295376  [  1.008 amu]
        |    H    +0.67147244   +2.24895328   +1.20615075  [  1.008 amu]
        |    H    -0.53881483   +1.44225116   +2.18846460  [  1.008 amu]
        |    H    +1.13086344   +1.52242018   +2.75619977  [  1.008 amu]
        |    H    -1.23667799   -1.75445061   +0.75756757  [  1.008 amu]
        |    H    -1.66405887   -0.77876406   -2.14056562  [  1.008 amu]
        |    H    -0.86046257   +2.60766931   -2.04742428  [  1.008 amu]
        |    H    +0.91869474   +1.18657476   -1.36401100  [  1.008 amu]
        |    H    -4.22725861   +0.50594752   +0.12554910  [  1.008 amu]
        |    H    -5.76639961   +0.38572624   +0.57910231  [  1.008 amu]
        |    H    -4.61560452   -1.21247288   +0.79833529  [  1.008 amu]
        |    O    -4.26078761   -2.24055567   +0.71759172  [ 15.995 amu]
        |    H    -3.52757926   -2.24785959   -0.17274335  [  1.008 amu]
        |    H    -3.83860164   -2.49786184   +1.53702561  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +5.751E+06  +2.165E+07  +2.318E+07  [ 2.886E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |    -748.71     21.65     24.98     30.02     41.71     56.22
        |      67.35     89.44    106.20    136.16    151.84    170.81
        |     191.82    218.19    240.84    278.48    291.66    315.12
        |     316.67    337.72    345.81    348.36    351.51    367.02
        |     373.34    400.05    422.11    427.67    431.48    463.71
        |     473.76    479.57    531.89    550.72    560.98    577.69
        |     613.27    627.00    642.22    663.22    683.04    706.14
        |     735.37    751.37    766.29    822.55    839.32    841.71
        |     861.82    869.88    875.48    880.55    944.23    963.97
        |     971.04    980.90   1002.16   1031.00   1036.30   1042.21
        |    1042.93   1063.46   1112.06   1133.96   1147.09   1175.67
        |    1200.54   1212.89   1219.25   1228.54   1260.17   1274.28
        |    1319.21   1329.26   1336.46   1347.76   1376.27   1379.27
        |    1412.30   1430.24   1433.94   1445.96   1483.71   1498.19
        |    1501.53   1502.91   1517.04   1523.17   1572.07   1625.51
        |    1645.39   1662.56   1667.32   1690.18   1694.74   1705.45
        |    1728.79   1770.24   1853.52   2548.86   3052.34   3062.20
        |    3128.77   3137.04   3139.85   3146.85   3153.62   3171.60
        |    3180.04   3199.10   3199.21   3211.83   3215.93   3232.08
        |    3917.42   3937.01   3955.67
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.03      0.04      0.04      0.06      0.08
        |       0.10      0.13      0.15      0.19      0.22      0.24
        |       0.27      0.31      0.34      0.40      0.42      0.45
        |       0.45      0.48      0.49      0.50      0.50      0.52
        |       0.53      0.57      0.60      0.61      0.62      0.66
        |       0.68      0.69      0.76      0.79      0.80      0.83
        |       0.88      0.90      0.92      0.95      0.98      1.01
        |       1.05      1.07      1.10      1.18      1.20      1.20
        |       1.23      1.24      1.25      1.26      1.35      1.38
        |       1.39      1.40      1.43      1.47      1.48      1.49
        |       1.49      1.52      1.59      1.62      1.64      1.68
        |       1.72      1.73      1.74      1.76      1.80      1.82
        |       1.89      1.90      1.91      1.93      1.97      1.97
        |       2.02      2.04      2.05      2.07      2.12      2.14
        |       2.15      2.15      2.17      2.18      2.25      2.32
        |       2.35      2.38      2.38      2.42      2.42      2.44
        |       2.47      2.53      2.65      3.64      4.36      4.38
        |       4.47      4.48      4.49      4.50      4.51      4.53
        |       4.55      4.57      4.57      4.59      4.60      4.62
        |       5.60      5.63      5.65
        | Vibrational zero-point energy:    +0.32909685 hartree  = 
        |                                       +206.51 kcal/mol = 
        |                                         +8.96 eV       = 
        |                                     +72228.41 cm^-1 
        | V0 + zero-point energy (V1)  : -1034.75283385 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  7.306E+02 |   4.930E+27 |  7.813E+06 | 2.468E-143 |  5.835E+08 |  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 | 1.409E-133 |  3.330E+18 | 9.505E-109 |  2.247E+43 
        | ---------------------------------------------------------------
        |            |          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 | -1034.84708340 | -1034.80493804 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:43 |
                                                            | Elapsed time: 33.4 msecs |
                                                            ----------------------------
