 -------------------------------------------------------------
  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)   : 13:23:42
  Python interpreter version: 3.10.12
 -------------------------------------------------------------


   -----------------------
    Analysis of STRUC: 3B 
   -----------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.3B.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       |     -806.95895720 |     -806.97762440 *
             ---------------------------------------------------
              * 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) = -806.97762440 hartree
          min(V1) = -806.69596321 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  176.75 |    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): -806.97762440 hartree
        | Total mass [root]     : 244.1099 amu
        | Total mass            : 244.1099 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    O    -4.71359479   -1.90064792   -0.39712468  [ 15.995 amu]
        |    C    -3.64328500   -1.07153278   -0.27551250  [ 12.000 amu]
        |    C    -2.64291671   -0.99223036   -1.23803517  [ 12.000 amu]
        |    C    -1.57636975   -0.13230822   -1.05474181  [ 12.000 amu]
        |    C    -1.46869040   +0.67243124   +0.07739023  [ 12.000 amu]
        |    C    -2.47955809   +0.57514501   +1.02580861  [ 12.000 amu]
        |    C    -3.55623917   -0.28400721   +0.86014262  [ 12.000 amu]
        |    C    -0.28226633   +1.63256157   +0.20395624  [ 12.000 amu]
        |    C    -0.47824936   +2.75701188   -0.82420912  [ 12.000 amu]
        |    C    -0.20397359   +2.28282542   +1.59381130  [ 12.000 amu]
        |    C    +1.02093132   +0.86073282   -0.02364528  [ 12.000 amu]
        |    C    +2.01424875   +1.27854950   -0.89465160  [ 12.000 amu]
        |    C    +3.19794012   +0.56085962   -1.03827916  [ 12.000 amu]
        |    C    +3.41044104   -0.59055854   -0.31068645  [ 12.000 amu]
        |    C    +2.41522343   -1.02218156   +0.56952621  [ 12.000 amu]
        |    C    +1.24556604   -0.30806280   +0.70694147  [ 12.000 amu]
        |    O    +4.56026961   -1.29286641   -0.45333816  [ 15.995 amu]
        |    H    -4.65718687   -2.37935165   -1.22357387  [  1.008 amu]
        |    H    -2.69528551   -1.60774233   -2.12914836  [  1.008 amu]
        |    H    -0.79787235   -0.09768536   -1.80697536  [  1.008 amu]
        |    H    -2.44351582   +1.17510289   +1.92425431  [  1.008 amu]
        |    H    -4.33414022   -0.34974529   +1.60845213  [  1.008 amu]
        |    H    -1.44117994   +3.23822426   -0.65284018  [  1.008 amu]
        |    H    +0.29788659   +3.51829772   -0.73375564  [  1.008 amu]
        |    H    -0.47224834   +2.37611841   -1.84543640  [  1.008 amu]
        |    H    -0.13260504   +1.53796325   +2.38668900  [  1.008 amu]
        |    H    +0.68446266   +2.91186670   +1.64729702  [  1.008 amu]
        |    H    -1.07332108   +2.91290744   +1.78805640  [  1.008 amu]
        |    H    +1.88494908   +2.17403123   -1.48449979  [  1.008 amu]
        |    H    +3.96694104   +0.89168163   -1.72303660  [  1.008 amu]
        |    H    +0.47948598   -0.67521247   +1.38206319  [  1.008 amu]
        |    H    +4.52108009   -2.05718745   +0.12589612  [  1.008 amu]
        |    O    +2.69279492   -2.17525991   +1.24978586  [ 15.995 amu]
        |    H    +1.95365796   -2.41432267   +1.80725695  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.599E+06  +1.333E+07  +1.532E+07  [ 9.393E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      30.71     38.43     48.39    103.74    153.83    182.41
        |     218.63    245.97    255.07    279.57    294.28    307.83
        |     314.26    334.82    343.96    345.70    359.49    397.59
        |     424.79    429.81    431.19    465.57    468.10    494.49
        |     511.15    570.43    583.98    605.54    661.91    663.77
        |     678.07    751.72    763.36    777.20    812.98    840.14
        |     849.95    860.30    867.34    889.84    924.98    960.60
        |     968.69    974.38    985.67    999.05   1036.08   1042.92
        |    1114.78   1136.22   1147.38   1152.44   1182.52   1194.16
        |    1206.34   1217.81   1221.53   1253.19   1278.61   1308.19
        |    1314.69   1324.02   1338.79   1351.11   1384.40   1408.06
        |    1419.20   1430.29   1482.93   1487.12   1496.04   1504.70
        |    1517.90   1520.26   1572.91   1589.18   1667.46   1682.30
        |    1695.99   1699.03   3049.55   3053.52   3125.54   3128.59
        |    3135.15   3136.71   3172.41   3177.11   3200.62   3210.91
        |    3212.69   3227.32   3230.72   3876.96   3919.75   3929.23
        | Vibrational zero-point energies [kcal/mol]:
        |       0.04      0.05      0.07      0.15      0.22      0.26
        |       0.31      0.35      0.36      0.40      0.42      0.44
        |       0.45      0.48      0.49      0.49      0.51      0.57
        |       0.61      0.61      0.62      0.67      0.67      0.71
        |       0.73      0.82      0.83      0.87      0.95      0.95
        |       0.97      1.07      1.09      1.11      1.16      1.20
        |       1.22      1.23      1.24      1.27      1.32      1.37
        |       1.38      1.39      1.41      1.43      1.48      1.49
        |       1.59      1.62      1.64      1.65      1.69      1.71
        |       1.72      1.74      1.75      1.79      1.83      1.87
        |       1.88      1.89      1.91      1.93      1.98      2.01
        |       2.03      2.04      2.12      2.13      2.14      2.15
        |       2.17      2.17      2.25      2.27      2.38      2.40
        |       2.42      2.43      4.36      4.37      4.47      4.47
        |       4.48      4.48      4.54      4.54      4.58      4.59
        |       4.59      4.61      4.62      5.54      5.60      5.62
        | Vibrational zero-point energy:    +0.28166119 hartree  = 
        |                                       +176.75 kcal/mol = 
        |                                         +7.66 eV       = 
        |                                     +61817.49 cm^-1 
        | V0 + zero-point energy (V1)  :  -806.69596321 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 |  4.458E+06 | 4.875E-125 |  1.750E+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 | 1.188E-115 |  4.264E+14 |  8.020E-91 |  2.878E+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 |  -806.78174990 |  -806.73960454 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:42 |
                                                            | Elapsed time: 23.2 msecs |
                                                            ----------------------------
