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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)   : 13:23:42
  Python interpreter version: 3.10.12
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   -----------------------
    Analysis of STRUC: 5A 
   -----------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.5A.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       |     -806.92297260 |     -806.94134070 *
             ---------------------------------------------------
              * 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) = -806.94134070 hartree
          min(V1) = -806.66049493 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  176.23 |    244.11  |    1   |   C1  
          ------------------------------------------------------------------------
          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(16)O(3)
        | Number of atoms       : 34
        | Number of electrons   : 130
        | Vibrational DOFs      : 96
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -806.94134070 hartree
        | Total mass [root]     : 244.1099 amu
        | Total mass            : 244.1099 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +1.95931795   +0.61648410   -0.81001356  [ 12.000 amu]
        |    C    +0.95832639   +0.52835942   +0.06805528  [ 12.000 amu]
        |    C    +1.01115043   -0.52688738   +1.08534427  [ 12.000 amu]
        |    C    +2.07506239   -1.31740327   +1.28410294  [ 12.000 amu]
        |    C    +3.27432686   -1.12471388   +0.47119510  [ 12.000 amu]
        |    C    +3.06302873   -0.38859531   -0.83966242  [ 12.000 amu]
        |    C    -0.23834552   +1.47341336   +0.12006681  [ 12.000 amu]
        |    C    -0.14414999   +2.27489556   +1.42762034  [ 12.000 amu]
        |    O    +4.37860967   -1.52864417   +0.76561159  [ 15.995 amu]
        |    O    +4.25447767   +0.13762218   -1.33606106  [ 15.995 amu]
        |    C    -1.51922693   +0.63669251   +0.03717870  [ 12.000 amu]
        |    C    -2.57228091   +0.76024388   +0.93665920  [ 12.000 amu]
        |    C    -3.72758921   +0.00471626   +0.81372710  [ 12.000 amu]
        |    C    -3.85344561   -0.90331092   -0.22561566  [ 12.000 amu]
        |    C    -2.81229280   -1.04622168   -1.13539027  [ 12.000 amu]
        |    C    -1.66679315   -0.28404922   -0.99718183  [ 12.000 amu]
        |    O    -5.00139880   -1.62325971   -0.30512056  [ 15.995 amu]
        |    C    -0.23488811   +2.47293970   -1.04333131  [ 12.000 amu]
        |    H    -4.96492076   -2.20939180   -1.06055676  [  1.008 amu]
        |    H    -2.89521927   -1.75644723   -1.95021112  [  1.008 amu]
        |    H    -0.86305472   -0.41702414   -1.71108802  [  1.008 amu]
        |    H    -2.50712092   +1.45700143   +1.76036167  [  1.008 amu]
        |    H    -4.53814761   +0.11100763   +1.52145001  [  1.008 amu]
        |    H    -1.11960656   +3.10588624   -0.97820374  [  1.008 amu]
        |    H    +0.64491270   +3.11720244   -1.00871215  [  1.008 amu]
        |    H    -0.25719480   +1.96879758   -2.00928214  [  1.008 amu]
        |    H    -0.19058186   +1.63723173   +2.31082225  [  1.008 amu]
        |    H    +0.80294094   +2.81343874   +1.45315498  [  1.008 amu]
        |    H    -0.94830452   +3.00806898   +1.49592400  [  1.008 amu]
        |    H    +1.99219240   +1.37086626   -1.58373311  [  1.008 amu]
        |    H    +2.69823155   -1.20090017   -1.50425010  [  1.008 amu]
        |    H    +2.12215119   -2.02527120   +2.10019960  [  1.008 amu]
        |    H    +0.14653182   -0.63784436   +1.72952313  [  1.008 amu]
        |    H    +4.96072426   -0.32659036   -0.87139663  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +3.948E+06  +1.474E+07  +1.584E+07  [ 9.218E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      39.19     42.06     46.62     88.07    136.31    170.46
        |     187.95    218.36    262.25    271.11    302.37    311.80
        |     330.18    339.52    344.80    347.64    378.86    422.29
        |     429.10    431.84    466.87    473.86    484.45    508.65
        |     545.84    580.44    594.60    620.37    648.57    663.60
        |     711.76    762.77    783.14    802.97    841.63    851.70
        |     860.21    868.42    907.09    945.45    956.26    962.89
        |     980.44   1000.20   1033.91   1041.38   1047.27   1056.52
        |    1117.22   1133.07   1142.67   1174.57   1188.97   1196.53
        |    1205.11   1212.41   1222.25   1252.03   1275.75   1278.60
        |    1314.46   1318.03   1335.71   1370.68   1382.12   1412.17
        |    1431.50   1439.92   1449.94   1483.36   1494.99   1502.15
        |    1518.42   1521.97   1568.69   1650.41   1664.54   1694.41
        |    1737.29   1792.72   2873.44   3052.96   3057.33   3129.89
        |    3132.86   3137.88   3139.22   3178.76   3190.59   3199.21
        |    3211.71   3222.90   3226.15   3227.39   3794.09   3917.97
        | Vibrational zero-point energies [kcal/mol]:
        |       0.06      0.06      0.07      0.13      0.19      0.24
        |       0.27      0.31      0.37      0.39      0.43      0.45
        |       0.47      0.49      0.49      0.50      0.54      0.60
        |       0.61      0.62      0.67      0.68      0.69      0.73
        |       0.78      0.83      0.85      0.89      0.93      0.95
        |       1.02      1.09      1.12      1.15      1.20      1.22
        |       1.23      1.24      1.30      1.35      1.37      1.38
        |       1.40      1.43      1.48      1.49      1.50      1.51
        |       1.60      1.62      1.63      1.68      1.70      1.71
        |       1.72      1.73      1.75      1.79      1.82      1.83
        |       1.88      1.88      1.91      1.96      1.98      2.02
        |       2.05      2.06      2.07      2.12      2.14      2.15
        |       2.17      2.18      2.24      2.36      2.38      2.42
        |       2.48      2.56      4.11      4.36      4.37      4.47
        |       4.48      4.49      4.49      4.54      4.56      4.57
        |       4.59      4.61      4.61      4.61      5.42      5.60
        | Vibrational zero-point energy:    +0.28084577 hartree  = 
        |                                       +176.23 kcal/mol = 
        |                                         +7.64 eV       = 
        |                                     +61638.52 cm^-1 
        | V0 + zero-point energy (V1)  :  -806.66049493 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  5.468E+02 |   3.690E+27 |  4.416E+06 | 1.103E-124 |  1.669E+05 |  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 | 2.664E-115 |  4.030E+14 |  1.797E-90 |  2.719E+39 
        | ---------------------------------------------------------------
        |            |          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 |  -806.74622819 |  -806.70408283 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:42 |
                                                            | Elapsed time: 23.2 msecs |
                                                            ----------------------------
