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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: 5B 
   -----------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.5B.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       |     -806.91636870 |     -806.93853750 *
             ---------------------------------------------------
              * 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) = -806.93853750 hartree
          min(V1) = -806.65767659 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  176.24 |    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): -806.93853750 hartree
        | Total mass [root]     : 244.1099 amu
        | Total mass            : 244.1099 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +1.90427043   +0.48775973   +1.15082744  [ 12.000 amu]
        |    C    +1.83872232   -0.39721504   -0.06387660  [ 12.000 amu]
        |    C    +1.49117618   +0.38231428   -1.30419022  [ 12.000 amu]
        |    C    +1.13895777   +1.66247998   -1.30608429  [ 12.000 amu]
        |    C    +1.07151421   +2.44874769   -0.05876174  [ 12.000 amu]
        |    C    +1.56135433   +1.77023401   +1.15905420  [ 12.000 amu]
        |    C    +0.81793902   -1.59478538   +0.13429833  [ 12.000 amu]
        |    C    +1.06038680   -2.63797630   -0.96689859  [ 12.000 amu]
        |    O    +0.67158297   +3.59315820   -0.03718401  [ 15.995 amu]
        |    O    +3.12246585   -1.00072147   -0.23603008  [ 15.995 amu]
        |    C    -0.61067630   -1.04640851   +0.08858321  [ 12.000 amu]
        |    C    -1.40193379   -1.14814886   -1.05485527  [ 12.000 amu]
        |    C    -2.67357056   -0.60920029   -1.12167626  [ 12.000 amu]
        |    C    -3.19803851   +0.06266248   -0.02789329  [ 12.000 amu]
        |    C    -2.43662937   +0.17276928   +1.12665206  [ 12.000 amu]
        |    C    -1.16734988   -0.37846955   +1.17570705  [ 12.000 amu]
        |    O    -4.44720062   +0.58022384   -0.13855760  [ 15.995 amu]
        |    C    +1.09282305   -2.30876463   +1.46677845  [ 12.000 amu]
        |    H    -4.67976411   +1.03946971   +0.66808486  [  1.008 amu]
        |    H    -2.83233630   +0.69051728   +1.99282008  [  1.008 amu]
        |    H    -0.60741573   -0.26467357   +2.09226818  [  1.008 amu]
        |    H    -1.02786822   -1.65792949   -1.93060890  [  1.008 amu]
        |    H    -3.26833598   -0.70020737   -2.02002574  [  1.008 amu]
        |    H    +0.47635611   -3.20580103   +1.52440595  [  1.008 amu]
        |    H    +2.13922325   -2.60699109   +1.52475360  [  1.008 amu]
        |    H    +0.86398748   -1.70218027   +2.33971278  [  1.008 amu]
        |    H    +1.01596295   -2.22875969   -1.97421946  [  1.008 amu]
        |    H    +2.04147764   -3.08867167   -0.84256697  [  1.008 amu]
        |    H    +0.30684425   -3.42217805   -0.89230344  [  1.008 amu]
        |    H    +2.28805829   +0.01633568   +2.04696834  [  1.008 amu]
        |    H    +1.62916664   +2.37780584   +2.05220961  [  1.008 amu]
        |    H    +0.88287931   +2.18577780   -2.21786102  [  1.008 amu]
        |    H    +1.54655016   -0.16835045   -2.23470290  [  1.008 amu]
        |    H    +3.76941172   -0.30056082   -0.32874393  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +5.696E+06  +8.530E+06  +1.133E+07  [ 5.507E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      30.44     35.44     69.90     78.89    171.23    196.20
        |     214.47    223.43    251.61    276.46    287.53    314.54
        |     320.93    343.57    353.45    360.51    366.15    398.15
        |     422.28    432.46    459.15    466.66    475.78    494.35
        |     511.05    566.23    572.28    597.72    642.31    664.90
        |     733.91    758.63    773.58    779.64    794.24    837.42
        |     859.62    867.53    893.31    925.98    952.36    965.36
        |     977.42    986.86    998.95   1025.88   1040.74   1042.76
        |    1056.26   1096.88   1103.16   1139.93   1149.31   1188.98
        |    1203.34   1206.66   1213.96   1222.62   1267.47   1282.70
        |    1317.34   1322.55   1328.85   1336.61   1377.76   1410.91
        |    1423.57   1425.36   1436.38   1484.05   1495.00   1508.73
        |    1513.93   1533.77   1575.18   1665.11   1696.21   1703.41
        |    1739.11   1796.47   3066.99   3073.25   3139.42   3144.99
        |    3155.14   3165.64   3183.86   3193.69   3197.74   3214.68
        |    3215.88   3220.23   3226.81   3233.85   3899.87   3917.81
        | Vibrational zero-point energies [kcal/mol]:
        |       0.04      0.05      0.10      0.11      0.24      0.28
        |       0.31      0.32      0.36      0.40      0.41      0.45
        |       0.46      0.49      0.51      0.52      0.52      0.57
        |       0.60      0.62      0.66      0.67      0.68      0.71
        |       0.73      0.81      0.82      0.85      0.92      0.95
        |       1.05      1.08      1.11      1.11      1.14      1.20
        |       1.23      1.24      1.28      1.32      1.36      1.38
        |       1.40      1.41      1.43      1.47      1.49      1.49
        |       1.51      1.57      1.58      1.63      1.64      1.70
        |       1.72      1.73      1.74      1.75      1.81      1.83
        |       1.88      1.89      1.90      1.91      1.97      2.02
        |       2.04      2.04      2.05      2.12      2.14      2.16
        |       2.16      2.19      2.25      2.38      2.42      2.44
        |       2.49      2.57      4.38      4.39      4.49      4.50
        |       4.51      4.53      4.55      4.57      4.57      4.60
        |       4.60      4.60      4.61      4.62      5.58      5.60
        | Vibrational zero-point energy:    +0.28086091 hartree  = 
        |                                       +176.24 kcal/mol = 
        |                                         +7.64 eV       = 
        |                                     +61641.85 cm^-1 
        | V0 + zero-point energy (V1)  :  -806.65767659 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 |  3.413E+06 | 9.948E-125 |  1.530E+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 | 1.857E-115 |  2.855E+14 |  1.253E-90 |  1.926E+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 |  -806.74308427 |  -806.70093891 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:42 |
                                                            | Elapsed time: 23.0 msecs |
                                                            ----------------------------
