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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)   : 13:23:39
  Python interpreter version: 3.10.12
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   ------------------------
    Analysis of STRUC: R01 
   ------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.R01.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) = -807.50146820 hartree
          min(V1) = -807.21095698 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  182.30 |    245.12  |    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(17)O(3)
        | Number of atoms       : 35
        | Number of electrons   : 131
        | Vibrational DOFs      : 99
        | Charge                : 0
        | Multiplicity          : 2
        | Electronic energy (V0): -807.50146820 hartree
        | Total mass [root]     : 245.1178 amu
        | Total mass            : 245.1178 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +1.13770092   -0.91152822   -0.54091635  [ 12.000 amu]
        |    C    +1.12007103   +0.58928263   -0.47319793  [ 12.000 amu]
        |    C    +2.49819555   +1.13641238   -0.22603371  [ 12.000 amu]
        |    C    +3.59027420   +0.36207275   -0.03301212  [ 12.000 amu]
        |    C    +3.49164403   -1.04530567   -0.05208601  [ 12.000 amu]
        |    C    +2.25383069   -1.65438888   -0.33984496  [ 12.000 amu]
        |    C    +0.08620494   +1.09495257   +0.61302449  [ 12.000 amu]
        |    C    +0.62993747   +0.72628672   +1.99753610  [ 12.000 amu]
        |    O    +4.62229647   -1.75669089   +0.17079103  [ 15.995 amu]
        |    C    -1.28287189   +0.45652602   +0.36133595  [ 12.000 amu]
        |    C    -2.09848613   +0.89236133   -0.68143767  [ 12.000 amu]
        |    C    -3.33219945   +0.31716814   -0.93251658  [ 12.000 amu]
        |    C    -3.79143660   -0.72469587   -0.13829218  [ 12.000 amu]
        |    C    -3.00048342   -1.17855119   +0.90453938  [ 12.000 amu]
        |    C    -1.76890155   -0.59055876   +1.14170433  [ 12.000 amu]
        |    O    -4.99453924   -1.32603319   -0.33714336  [ 15.995 amu]
        |    C    -0.04024525   +2.62556183   +0.55570322  [ 12.000 amu]
        |    O    +0.64872405   +1.10576175   -1.73139230  [ 15.995 amu]
        |    H    -5.43709470   -0.91725385   -1.08038982  [  1.008 amu]
        |    H    -3.93901984   +0.68266641   -1.75357173  [  1.008 amu]
        |    H    -1.76229043   +1.68709706   -1.32946011  [  1.008 amu]
        |    H    -1.18074888   -0.97391542   +1.96276466  [  1.008 amu]
        |    H    -3.35751747   -1.98866229   +1.52556938  [  1.008 amu]
        |    H    -0.81781131   +2.94902678   +1.24822526  [  1.008 amu]
        |    H    +0.89070399   +3.10600601   +0.85660485  [  1.008 amu]
        |    H    -0.29421691   +2.98238486   -0.43882119  [  1.008 amu]
        |    H    +0.86561612   -0.33442248   +2.08298377  [  1.008 amu]
        |    H    +1.54708716   +1.27825433   +2.19841774  [  1.008 amu]
        |    H    -0.09522903   +0.98336022   +2.76996334  [  1.008 amu]
        |    H    +2.59839099   +2.21289158   -0.24306639  [  1.008 amu]
        |    H    +4.56456467   +0.80576202   +0.12599592  [  1.008 amu]
        |    H    +2.19932253   -2.73590378   -0.41386102  [  1.008 amu]
        |    H    +0.19921689   -1.39086278   -0.78178673  [  1.008 amu]
        |    H    +4.43104766   -2.69359352   +0.12309558  [  1.008 amu]
        |    H    +1.23399076   +0.77108267   -2.41123469  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +3.754E+06  +1.341E+07  +1.461E+07  [ 7.354E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      28.03     34.36     55.11     76.60    170.91    204.42
        |     221.09    238.84    244.02    276.41    284.28    299.04
        |     314.85    327.31    336.55    343.13    361.98    365.01
        |     382.54    412.66    428.73    437.03    451.45    479.83
        |     487.76    529.65    548.50    578.44    618.25    627.05
        |     663.63    683.60    747.51    764.63    769.09    786.01
        |     794.76    831.03    857.20    868.62    928.99    949.26
        |     957.64    964.54    968.78    980.46    986.03    996.07
        |    1023.75   1042.60   1072.67   1105.98   1138.08   1147.15
        |    1162.57   1192.79   1201.61   1208.84   1213.92   1221.63
        |    1261.22   1301.03   1313.52   1317.74   1332.57   1336.79
        |    1355.05   1376.87   1410.14   1417.32   1431.01   1481.64
        |    1492.96   1497.88   1503.46   1512.71   1530.66   1570.43
        |    1572.66   1651.56   1665.23   1694.33   3059.55   3065.46
        |    3129.67   3136.01   3140.43   3165.98   3167.07   3177.20
        |    3201.99   3212.08   3220.58   3222.65   3230.68   3240.43
        |    3901.77   3909.85   3918.26
        | Vibrational zero-point energies [kcal/mol]:
        |       0.04      0.05      0.08      0.11      0.24      0.29
        |       0.32      0.34      0.35      0.40      0.41      0.43
        |       0.45      0.47      0.48      0.49      0.52      0.52
        |       0.55      0.59      0.61      0.62      0.65      0.69
        |       0.70      0.76      0.78      0.83      0.88      0.90
        |       0.95      0.98      1.07      1.09      1.10      1.12
        |       1.14      1.19      1.23      1.24      1.33      1.36
        |       1.37      1.38      1.38      1.40      1.41      1.42
        |       1.46      1.49      1.53      1.58      1.63      1.64
        |       1.66      1.71      1.72      1.73      1.74      1.75
        |       1.80      1.86      1.88      1.88      1.91      1.91
        |       1.94      1.97      2.02      2.03      2.05      2.12
        |       2.13      2.14      2.15      2.16      2.19      2.25
        |       2.25      2.36      2.38      2.42      4.37      4.38
        |       4.47      4.48      4.49      4.53      4.53      4.54
        |       4.58      4.59      4.60      4.61      4.62      4.63
        |       5.58      5.59      5.60
        | Vibrational zero-point energy:    +0.29051122 hartree  = 
        |                                       +182.30 kcal/mol = 
        |                                         +7.91 eV       = 
        |                                     +63759.84 cm^-1 
        | V0 + zero-point energy (V1)  :  -807.21095698 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  5.502E+02 |   3.713E+27 |  3.944E+06 | 6.828E-129 |  2.884E+05 |  2.000E+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 | 2.964E-119 |  1.252E+15 |  2.000E-94 |  8.446E+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 |  -807.29776025 |  -807.25561489 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.R01.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time: 28.9 msecs |
                                                            ----------------------------
