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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_w1 
   --------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_4E_4F_w1.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       |     -958.57700290 |     -958.60991150 *
             ---------------------------------------------------
              * 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) = -958.60991150 hartree
          min(V1) = -958.30495463 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  |  191.36 |    278.12  |    1   |   C1  |   -948.12  
          -------------------------------------------------------------------------------------
          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(5)
        | Number of atoms       : 38
        | Number of electrons   : 148
        | Vibrational DOFs      : 108
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -958.60991150 hartree
        | Total mass [root]     : 278.1154 amu
        | Total mass            : 278.1154 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -2.94677780   +1.15485954   +0.79671301  [ 12.000 amu]
        |    C    -1.95031100   +0.95487243   -0.15198306  [ 12.000 amu]
        |    C    -2.27777693   +0.20633577   -1.27915595  [ 12.000 amu]
        |    C    -3.54386274   -0.32041425   -1.45875164  [ 12.000 amu]
        |    C    -4.52630109   -0.10422167   -0.49964254  [ 12.000 amu]
        |    C    -4.22101637   +0.63740493   +0.63119033  [ 12.000 amu]
        |    C    -0.53778841   +1.53642442   -0.01966926  [ 12.000 amu]
        |    C    -0.35412779   +2.60685611   -1.10282798  [ 12.000 amu]
        |    O    -5.78621328   -0.59293080   -0.61661583  [ 15.995 amu]
        |    C    +0.46277566   +0.38389956   -0.14451233  [ 12.000 amu]
        |    C    +0.33111981   -0.64047550   +0.90530538  [ 12.000 amu]
        |    C    +1.24858538   -1.24308666   +1.66810049  [ 12.000 amu]
        |    C    +2.75432787   -1.13330712   +1.72259316  [ 12.000 amu]
        |    O    +3.30626745   -1.61429383   +2.69412048  [ 15.995 amu]
        |    C    -0.29474441   +2.20296760   +1.34373048  [ 12.000 amu]
        |    C    +1.37787675   +0.34278424   -1.12531126  [ 12.000 amu]
        |    C    +2.33875810   -0.71995987   -1.23926941  [ 12.000 amu]
        |    O    +3.34156440   -0.59838809   -1.98622339  [ 15.995 amu]
        |    O    +3.35346862   -0.56111623   +0.73041393  [ 15.995 amu]
        |    O    +5.02617477   -1.62654136   -0.66972655  [ 15.995 amu]
        |    H    -5.86982164   -1.08568253   -1.43261780  [  1.008 amu]
        |    H    -3.76733071   -0.90206567   -2.34574372  [  1.008 amu]
        |    H    -1.52526294   +0.01927405   -2.03546557  [  1.008 amu]
        |    H    -2.74141656   +1.72331179   +1.69246435  [  1.008 amu]
        |    H    -4.98719504   +0.80092103   +1.37634664  [  1.008 amu]
        |    H    -1.10809043   +3.38111567   -0.96448795  [  1.008 amu]
        |    H    +0.62832719   +3.07608907   -1.03511961  [  1.008 amu]
        |    H    -0.48012700   +2.20263293   -2.10681575  [  1.008 amu]
        |    H    -0.47383936   +1.52300995   +2.17516735  [  1.008 amu]
        |    H    +0.74121499   +2.53637794   +1.40544982  [  1.008 amu]
        |    H    -0.93743582   +3.07542280   +1.46205740  [  1.008 amu]
        |    H    +1.48953744   +1.14873679   -1.83599046  [  1.008 amu]
        |    H    +2.09358555   -1.69500845   -0.82092478  [  1.008 amu]
        |    H    +0.87682711   -1.90083503   +2.44463535  [  1.008 amu]
        |    H    -0.70340894   -0.85993040   +1.15087197  [  1.008 amu]
        |    H    +4.49384963   -1.20260030   +0.13767747  [  1.008 amu]
        |    H    +4.25251420   -1.20403629   -1.51046802  [  1.008 amu]
        |    H    +5.89270554   -1.22276289   -0.72266848  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +5.060E+06  +2.013E+07  +2.093E+07  [ 2.133E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |    -948.12     27.20     33.84     40.10     56.23     77.16
        |      96.49    135.04    144.22    168.71    189.99    215.86
        |     255.24    268.08    300.33    310.34    316.17    344.72
        |     350.33    355.15    369.85    375.82    418.64    430.92
        |     441.66    452.24    468.89    491.02    519.70    533.09
        |     564.14    575.10    584.58    638.17    663.09    666.51
        |     685.74    712.10    761.17    769.02    809.04    841.82
        |     859.68    868.62    869.59    880.30    893.97    943.29
        |     964.07    968.86    980.72   1001.76   1032.95   1041.28
        |    1047.62   1063.39   1068.08   1112.12   1134.32   1142.09
        |    1177.05   1202.40   1213.76   1219.70   1258.80   1272.02
        |    1274.05   1317.43   1335.05   1344.84   1371.48   1372.52
        |    1388.68   1413.08   1433.71   1445.84   1448.69   1483.69
        |    1497.82   1502.78   1517.04   1523.25   1569.27   1617.76
        |    1647.26   1664.64   1694.23   1698.45   1710.88   1740.23
        |    1811.03   2289.07   3055.80   3061.54   3129.06   3133.31
        |    3138.22   3141.11   3147.78   3161.63   3180.26   3199.36
        |    3200.13   3214.62   3230.00   3230.20   3917.47   3933.40
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.04      0.05      0.06      0.08      0.11
        |       0.14      0.19      0.21      0.24      0.27      0.31
        |       0.36      0.38      0.43      0.44      0.45      0.49
        |       0.50      0.51      0.53      0.54      0.60      0.62
        |       0.63      0.65      0.67      0.70      0.74      0.76
        |       0.81      0.82      0.84      0.91      0.95      0.95
        |       0.98      1.02      1.09      1.10      1.16      1.20
        |       1.23      1.24      1.24      1.26      1.28      1.35
        |       1.38      1.39      1.40      1.43      1.48      1.49
        |       1.50      1.52      1.53      1.59      1.62      1.63
        |       1.68      1.72      1.74      1.74      1.80      1.82
        |       1.82      1.88      1.91      1.92      1.96      1.96
        |       1.99      2.02      2.05      2.07      2.07      2.12
        |       2.14      2.15      2.17      2.18      2.24      2.31
        |       2.35      2.38      2.42      2.43      2.45      2.49
        |       2.59      3.27      4.37      4.38      4.47      4.48
        |       4.49      4.49      4.50      4.52      4.55      4.57
        |       4.57      4.60      4.62      4.62      5.60      5.62
        | Vibrational zero-point energy:    +0.30495687 hartree  = 
        |                                       +191.36 kcal/mol = 
        |                                         +8.30 eV       = 
        |                                     +66930.30 cm^-1 
        | V0 + zero-point energy (V1)  :  -958.30495463 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  6.650E+02 |   4.487E+27 |  6.717E+06 | 6.196E-134 |  1.154E+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 | 2.768E-124 |  5.155E+16 |  1.868E-99 |  3.479E+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 |  -958.39526856 |  -958.35312320 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:43 |
                                                            | Elapsed time: 28.5 msecs |
                                                            ----------------------------
