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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: 3A 
   -----------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.3A.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       |     -883.35627590 |     -883.38356990 *
             ---------------------------------------------------
              * 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) = -883.38356990 hartree
          min(V1) = -883.07422435 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  194.12 |    262.12  |    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(18)O(4)
        | Number of atoms       : 37
        | Number of electrons   : 140
        | Vibrational DOFs      : 105
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -883.38356990 hartree
        | Total mass [root]     : 262.1205 amu
        | Total mass            : 262.1205 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -1.83031622   -0.56374529   -1.08856747  [ 12.000 amu]
        |    C    -1.65437382   +0.52763245   -0.23726855  [ 12.000 amu]
        |    C    -2.65681162   +0.78479560   +0.68427718  [ 12.000 amu]
        |    C    -3.79824900   -0.00542806   +0.75502921  [ 12.000 amu]
        |    C    -3.95330563   -1.07676290   -0.10787211  [ 12.000 amu]
        |    C    -2.95662848   -1.35595429   -1.03614112  [ 12.000 amu]
        |    C    -0.39710258   +1.38994067   -0.37645716  [ 12.000 amu]
        |    C    -0.41715721   +2.04344499   -1.76620962  [ 12.000 amu]
        |    O    -5.04556444   -1.88613302   -0.09065754  [ 15.995 amu]
        |    C    +0.85313563   +0.54130275   -0.15448318  [ 12.000 amu]
        |    C    +1.89520842   +0.53818991   -0.97629641  [ 12.000 amu]
        |    C    +3.17412554   -0.17906369   -0.67537839  [ 12.000 amu]
        |    C    +3.34618044   -0.44340155   +0.80106612  [ 12.000 amu]
        |    C    +2.30814921   -0.46560343   +1.62640006  [ 12.000 amu]
        |    C    +0.91389488   -0.31496962   +1.09713772  [ 12.000 amu]
        |    O    +4.61304243   -0.67401273   +1.19949924  [ 15.995 amu]
        |    O    +4.31072397   +0.52126192   -1.17779376  [ 15.995 amu]
        |    C    -0.35435685   +2.53077376   +0.65531500  [ 12.000 amu]
        |    O    +0.36015020   -1.59096286   +0.74535888  [ 15.995 amu]
        |    H    -5.65090155   -1.59303386   +0.58977817  [  1.008 amu]
        |    H    -4.56555821   +0.22035266   +1.48701942  [  1.008 amu]
        |    H    -2.57106968   +1.61284886   +1.37354175  [  1.008 amu]
        |    H    -1.04981882   -0.81660182   -1.79465629  [  1.008 amu]
        |    H    -3.07481785   -2.20299790   -1.69767399  [  1.008 amu]
        |    H    -1.34128762   +2.60921573   -1.88256582  [  1.008 amu]
        |    H    +0.41770353   +2.73436899   -1.89321675  [  1.008 amu]
        |    H    -0.37698454   +1.30351728   -2.56475609  [  1.008 amu]
        |    H    -0.36271346   +2.17074142   +1.68361202  [  1.008 amu]
        |    H    +0.55603519   +3.11262359   +0.51278793  [  1.008 amu]
        |    H    -1.20620787   +3.19926803   +0.52454654  [  1.008 amu]
        |    H    +0.27988721   +0.13023525   +1.86986394  [  1.008 amu]
        |    H    +2.44857752   -0.68319957   +2.67753589  [  1.008 amu]
        |    H    +3.19606833   -1.14127145   -1.19635492  [  1.008 amu]
        |    H    +1.88685279   +1.07231841   -1.91759824  [  1.008 amu]
        |    H    +5.18964451   -0.41057155   +0.47398767  [  1.008 amu]
        |    H    +4.22724112   +1.44220295   -0.92360101  [  1.008 amu]
        |    H    +0.54791747   -2.19741349   +1.46158475  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.072E+06  +1.583E+07  +1.706E+07  [ 1.099E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      27.51     37.42     52.57     66.08    118.71    146.86
        |     160.01    169.01    195.22    226.24    261.31    283.77
        |     298.24    308.10    312.13    335.73    348.16    351.15
        |     369.02    378.89    419.20    430.18    440.36    457.69
        |     472.75    493.99    512.44    534.73    580.40    605.75
        |     610.85    648.06    663.47    673.65    723.37    764.28
        |     778.46    823.01    831.89    857.47    860.94    868.85
        |     890.43    927.29    946.47    960.80    965.89   1002.93
        |    1006.86   1034.52   1037.93   1041.80   1071.07   1112.53
        |    1128.95   1138.00   1143.21   1185.92   1203.85   1214.84
        |    1235.45   1245.94   1255.05   1266.28   1278.85   1288.98
        |    1314.40   1332.82   1340.35   1351.81   1358.10   1374.14
        |    1408.44   1412.09   1429.41   1438.80   1451.69   1482.38
        |    1497.97   1501.72   1517.12   1525.00   1573.05   1667.27
        |    1695.85   1746.25   1789.26   3040.30   3053.81   3055.84
        |    3058.57   3127.57   3132.78   3139.76   3141.83   3178.37
        |    3200.40   3200.99   3205.55   3221.14   3223.03   3808.61
        |    3881.01   3908.37   3919.45
        | Vibrational zero-point energies [kcal/mol]:
        |       0.04      0.05      0.08      0.09      0.17      0.21
        |       0.23      0.24      0.28      0.32      0.37      0.41
        |       0.43      0.44      0.45      0.48      0.50      0.50
        |       0.53      0.54      0.60      0.61      0.63      0.65
        |       0.68      0.71      0.73      0.76      0.83      0.87
        |       0.87      0.93      0.95      0.96      1.03      1.09
        |       1.11      1.18      1.19      1.23      1.23      1.24
        |       1.27      1.33      1.35      1.37      1.38      1.43
        |       1.44      1.48      1.48      1.49      1.53      1.59
        |       1.61      1.63      1.63      1.70      1.72      1.74
        |       1.77      1.78      1.79      1.81      1.83      1.84
        |       1.88      1.91      1.92      1.93      1.94      1.96
        |       2.01      2.02      2.04      2.06      2.08      2.12
        |       2.14      2.15      2.17      2.18      2.25      2.38
        |       2.42      2.50      2.56      4.35      4.37      4.37
        |       4.37      4.47      4.48      4.49      4.49      4.54
        |       4.58      4.58      4.58      4.60      4.61      5.44
        |       5.55      5.59      5.60
        | Vibrational zero-point energy:    +0.30934555 hartree  = 
        |                                       +194.12 kcal/mol = 
        |                                         +8.42 eV       = 
        |                                     +67893.50 cm^-1 
        | V0 + zero-point energy (V1)  :  -883.07422435 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  6.084E+02 |   4.106E+27 |  4.823E+06 | 7.525E-137 |  1.463E+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 | 2.208E-127 |  4.293E+15 | 1.490E-102 |  2.897E+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 |  -883.16219146 |  -883.12004610 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:42 |
                                                            | Elapsed time: 27.1 msecs |
                                                            ----------------------------
