 -------------------------------------------------------------
  Program version: Pilgrim vv2023.1a (2023-Jun-23)
 -------------------------------------------------------------
                                                            
          A Thermal Rate Constant Calculator and            
              Kinetic Monte Carlo Simulator                 
                                                            
 -------------------------------------------------------------
  Current date (YY-MM-DD)   : 2025-07-22
  Current time (HH:MM:SS)   : 13:23:38
  Python interpreter version: 3.10.12
 -------------------------------------------------------------


   -----------------------
    Analysis of STRUC: 4D 
   -----------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.4D.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) = -806.88870950 hartree
          min(V1) = -806.61035114 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  174.67 |    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): -806.88870950 hartree
        | Total mass [root]     : 244.1099 amu
        | Total mass            : 244.1099 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +1.94726864   +0.30833645   +1.30154558  [ 12.000 amu]
        |    C    +1.09123430   +0.53036652   +0.29223321  [ 12.000 amu]
        |    C    +1.23343079   -0.11050350   -1.02627220  [ 12.000 amu]
        |    C    +2.30837284   -0.01490995   -1.81153272  [ 12.000 amu]
        |    C    +3.31646960   -1.63699631   +0.54612925  [ 12.000 amu]
        |    C    +3.06563383   -0.62898140   +1.35942740  [ 12.000 amu]
        |    C    -0.11961667   +1.46150692   +0.43221627  [ 12.000 amu]
        |    C    -0.23541085   +2.09717507   +1.82399997  [ 12.000 amu]
        |    O    +3.59594527   -2.53486680   -0.11995510  [ 15.995 amu]
        |    C    -1.38579712   +0.63120638   +0.18514349  [ 12.000 amu]
        |    C    -1.59768532   -0.52654474   +0.92910726  [ 12.000 amu]
        |    C    -2.73186634   -1.30059086   +0.76425568  [ 12.000 amu]
        |    C    -3.69580573   -0.92819816   -0.16517431  [ 12.000 amu]
        |    C    -3.50446550   +0.21784218   -0.91974531  [ 12.000 amu]
        |    C    -2.36096132   +0.98104593   -0.74147555  [ 12.000 amu]
        |    O    -4.82951228   -1.64730907   -0.37450619  [ 15.995 amu]
        |    C    +0.03675025   +2.60030745   -0.58580193  [ 12.000 amu]
        |    O    +3.45718535   +0.62755722   -1.53113406  [ 15.995 amu]
        |    H    -4.83813400   -2.41033151   +0.20265376  [  1.008 amu]
        |    H    -2.86528146   -2.19901214   +1.35637538  [  1.008 amu]
        |    H    -0.85081643   -0.84154698   +1.64750357  [  1.008 amu]
        |    H    -2.24048276   +1.86521271   -1.35106288  [  1.008 amu]
        |    H    -4.25373460   +0.50209911   -1.64575067  [  1.008 amu]
        |    H    +0.07385025   +2.22903890   -1.60905449  [  1.008 amu]
        |    H    -0.78098921   +3.31730701   -0.50372846  [  1.008 amu]
        |    H    +0.96750360   +3.13398943   -0.38992516  [  1.008 amu]
        |    H    +0.62674364   +2.72906011   +2.04485534  [  1.008 amu]
        |    H    -1.12733913   +2.72272632   +1.85787116  [  1.008 amu]
        |    H    -0.32944417   +1.34847775   +2.61036704  [  1.008 amu]
        |    H    +0.37001869   -0.61252791   -1.44379669  [  1.008 amu]
        |    H    +2.33780363   -0.46963260   -2.79241400  [  1.008 amu]
        |    H    +3.75129960   -0.58107140   +2.19569258  [  1.008 amu]
        |    H    +1.81223860   +0.84936968   +2.22764444  [  1.008 amu]
        |    H    +3.40045156   +1.00142884   -0.64611934  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.767E+06  +1.329E+07  +1.458E+07  [ 9.235E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      34.51     39.99     42.22     71.90     80.97    122.34
        |     140.70    183.79    212.83    223.19    233.24    272.69
        |     303.78    305.15    327.95    345.29    353.14    361.98
        |     381.08    416.57    425.55    430.80    471.62    508.07
        |     522.99    527.74    564.83    584.96    605.04    625.66
        |     663.18    683.04    744.01    765.59    771.18    802.64
        |     840.00    859.67    867.97    890.79    904.68    946.64
        |     960.89    980.40    989.83    996.39    999.71   1035.05
        |    1042.56   1072.86   1118.65   1131.99   1146.94   1168.79
        |    1195.81   1209.12   1216.45   1248.98   1260.90   1274.17
        |    1314.46   1335.58   1370.74   1376.73   1386.82   1408.50
        |    1428.61   1453.85   1462.19   1482.86   1496.87   1501.26
        |    1515.15   1522.23   1570.21   1665.77   1694.32   1696.54
        |    1719.14   2230.46   3049.38   3055.67   3123.85   3128.39
        |    3134.81   3143.28   3177.18   3196.39   3199.81   3202.00
        |    3211.53   3216.73   3226.82   3227.62   3829.82   3920.19
        | Vibrational zero-point energies [kcal/mol]:
        |       0.05      0.06      0.06      0.10      0.12      0.17
        |       0.20      0.26      0.30      0.32      0.33      0.39
        |       0.43      0.44      0.47      0.49      0.50      0.52
        |       0.54      0.60      0.61      0.62      0.67      0.73
        |       0.75      0.75      0.81      0.84      0.86      0.89
        |       0.95      0.98      1.06      1.09      1.10      1.15
        |       1.20      1.23      1.24      1.27      1.29      1.35
        |       1.37      1.40      1.42      1.42      1.43      1.48
        |       1.49      1.53      1.60      1.62      1.64      1.67
        |       1.71      1.73      1.74      1.79      1.80      1.82
        |       1.88      1.91      1.96      1.97      1.98      2.01
        |       2.04      2.08      2.09      2.12      2.14      2.15
        |       2.17      2.18      2.24      2.38      2.42      2.43
        |       2.46      3.19      4.36      4.37      4.47      4.47
        |       4.48      4.49      4.54      4.57      4.57      4.58
        |       4.59      4.60      4.61      4.61      5.48      5.60
        | Vibrational zero-point energy:    +0.27835836 hartree  = 
        |                                       +174.67 kcal/mol = 
        |                                         +7.57 eV       = 
        |                                     +61092.60 cm^-1 
        | V0 + zero-point energy (V1)  :  -806.61035114 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 |  4.420E+06 | 1.335E-122 |  1.450E+06 |  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 | 3.228E-113 |  3.504E+15 |  2.178E-88 |  2.365E+40 
        | ---------------------------------------------------------------
        |            |          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 |  -806.69812650 |  -806.65598114 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.4D.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:38 |
                                                            | Elapsed time: 27.0 msecs |
                                                            ----------------------------
