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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: 4C 
   -----------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.4C.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       |     -806.89487050 |     -806.90888600 *
             ---------------------------------------------------
              * 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) = -806.90888600 hartree
          min(V1) = -806.62811210 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  176.19 |    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): -806.90888600 hartree
        | Total mass [root]     : 244.1099 amu
        | Total mass            : 244.1099 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -1.84031718   +0.54732895   -1.14191719  [ 12.000 amu]
        |    C    -0.95347242   +0.58201747   -0.13187661  [ 12.000 amu]
        |    C    -1.08221225   -0.31653241   +1.01304270  [ 12.000 amu]
        |    C    -2.21144917   -0.78312494   +1.52464177  [ 12.000 amu]
        |    C    -3.74294079   -0.69608783   -0.18863099  [ 12.000 amu]
        |    C    -3.02874698   -0.27566174   -1.23561055  [ 12.000 amu]
        |    C    +0.28431034   +1.48196398   -0.12334300  [ 12.000 amu]
        |    C    +0.38947839   +2.36064904   -1.37655931  [ 12.000 amu]
        |    O    -4.85738131   -1.43199450   -0.31066010  [ 15.995 amu]
        |    C    +1.53792883   +0.60063359   -0.05880877  [ 12.000 amu]
        |    C    +2.55412350   +0.78261682   +0.87214944  [ 12.000 amu]
        |    C    +3.68759964   -0.01606040   +0.88074947  [ 12.000 amu]
        |    C    +3.82755703   -1.02756366   -0.05525918  [ 12.000 amu]
        |    C    +2.82268291   -1.23091512   -0.99379972  [ 12.000 amu]
        |    C    +1.69907170   -0.42491787   -0.98695085  [ 12.000 amu]
        |    O    +4.95309383   -1.78795036   -0.00924521  [ 15.995 amu]
        |    C    +0.16715036   +2.41604798   +1.09099628  [ 12.000 amu]
        |    O    -3.47268826   -0.36686047   +1.10787845  [ 15.995 amu]
        |    H    +4.92599581   -2.44483914   -0.70431020  [  1.008 amu]
        |    H    +4.46893859   +0.13704032   +1.61248759  [  1.008 amu]
        |    H    +2.47554464   +1.56007743   +1.61882964  [  1.008 amu]
        |    H    +0.91875155   -0.60896585   -1.71508452  [  1.008 amu]
        |    H    +2.91605640   -2.02364249   -1.72762630  [  1.008 amu]
        |    H    -0.76116345   +2.98282807   +1.01951097  [  1.008 amu]
        |    H    +0.14770107   +1.86330062   +2.03050718  [  1.008 amu]
        |    H    +0.99333474   +3.12746391   +1.12570370  [  1.008 amu]
        |    H    -0.47172215   +3.02449290   -1.46723689  [  1.008 amu]
        |    H    +1.28666015   +2.97607780   -1.30849885  [  1.008 amu]
        |    H    +0.46781682   +1.76602089   -2.28656170  [  1.008 amu]
        |    H    -0.16800862   -0.67084702   +1.47538906  [  1.008 amu]
        |    H    -2.25075781   -1.49697632   +2.33698138  [  1.008 amu]
        |    H    -3.40250040   -0.53803594   -2.21506195  [  1.008 amu]
        |    H    -1.65207186   +1.16151570   -2.01314196  [  1.008 amu]
        |    H    -5.24569696   -1.52232771   +0.56163319  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +3.906E+06  +1.481E+07  +1.586E+07  [ 9.171E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      38.48     43.58     52.54     98.82    118.92    154.03
        |     201.11    226.90    259.90    272.59    313.98    332.05
        |     338.88    339.53    350.50    354.87    376.63    381.76
        |     394.19    428.09    430.90    463.47    499.51    511.99
        |     521.35    576.42    627.82    662.61    664.02    692.96
        |     739.96    762.74    775.94    801.58    833.62    841.34
        |     861.05    868.28    885.54    921.10    950.83    953.08
        |     961.25    978.19    982.44   1000.91   1029.21   1041.50
        |    1044.69   1083.88   1130.85   1139.07   1153.14   1192.45
        |    1206.69   1215.65   1220.96   1257.88   1275.45   1285.84
        |    1297.73   1315.55   1337.24   1359.88   1383.22   1406.97
        |    1424.30   1429.66   1445.75   1483.46   1498.40   1501.09
        |    1517.07   1523.97   1572.80   1667.06   1680.58   1695.50
        |    1731.42   1761.42   3050.85   3054.61   3127.37   3131.08
        |    3134.59   3136.07   3177.04   3185.35   3198.09   3201.61
        |    3211.91   3214.29   3222.47   3228.31   3896.95   3918.36
        | Vibrational zero-point energies [kcal/mol]:
        |       0.06      0.06      0.08      0.14      0.17      0.22
        |       0.29      0.32      0.37      0.39      0.45      0.47
        |       0.48      0.49      0.50      0.51      0.54      0.55
        |       0.56      0.61      0.62      0.66      0.71      0.73
        |       0.75      0.82      0.90      0.95      0.95      0.99
        |       1.06      1.09      1.11      1.15      1.19      1.20
        |       1.23      1.24      1.27      1.32      1.36      1.36
        |       1.37      1.40      1.40      1.43      1.47      1.49
        |       1.49      1.55      1.62      1.63      1.65      1.70
        |       1.73      1.74      1.75      1.80      1.82      1.84
        |       1.86      1.88      1.91      1.94      1.98      2.01
        |       2.04      2.04      2.07      2.12      2.14      2.15
        |       2.17      2.18      2.25      2.38      2.40      2.42
        |       2.48      2.52      4.36      4.37      4.47      4.48
        |       4.48      4.48      4.54      4.55      4.57      4.58
        |       4.59      4.60      4.61      4.62      5.57      5.60
        | Vibrational zero-point energy:    +0.28077390 hartree  = 
        |                                       +176.19 kcal/mol = 
        |                                         +7.64 eV       = 
        |                                     +61622.75 cm^-1 
        | V0 + zero-point energy (V1)  :  -806.62811210 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 |  4.405E+06 | 1.083E-124 |  1.519E+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 | 2.610E-115 |  3.659E+14 |  1.761E-90 |  2.469E+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 |  -806.71375417 |  -806.67160881 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:42 |
                                                            | Elapsed time: 23.2 msecs |
                                                            ----------------------------
