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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: R11 
   ------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.R11.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) = -806.26632850 hartree
          min(V1) = -805.99833812 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  168.17 |    243.10  |    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(15)O(3)
        | Number of atoms       : 33
        | Number of electrons   : 129
        | Vibrational DOFs      : 93
        | Charge                : 0
        | Multiplicity          : 2
        | Electronic energy (V0): -806.26632850 hartree
        | Total mass [root]     : 243.1021 amu
        | Total mass            : 243.1021 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +1.47660469   -0.30664397   +0.91843220  [ 12.000 amu]
        |    C    +1.19483424   +0.66725381   -0.05423347  [ 12.000 amu]
        |    C    +2.16720264   +0.76358348   -1.01244849  [ 12.000 amu]
        |    C    +3.33021627   +0.06082908   -1.14898298  [ 12.000 amu]
        |    C    +3.56105665   -0.89651190   -0.16500940  [ 12.000 amu]
        |    C    +2.63702934   -1.07304837   +0.85978317  [ 12.000 amu]
        |    C    -0.06681287   +1.52817133   -0.04503205  [ 12.000 amu]
        |    C    -0.03211681   +2.45030829   +1.18205451  [ 12.000 amu]
        |    O    +4.69965962   -1.62893739   -0.24620840  [ 15.995 amu]
        |    C    -1.30975826   +0.63431782   -0.08171719  [ 12.000 amu]
        |    C    -1.38379438   -0.39947652   -1.00987302  [ 12.000 amu]
        |    C    -2.50278996   -1.20699090   -1.11222717  [ 12.000 amu]
        |    C    -3.59020726   -0.99292001   -0.27494449  [ 12.000 amu]
        |    C    -3.53839697   +0.03096383   +0.65694420  [ 12.000 amu]
        |    C    -2.40882682   +0.82883193   +0.74579367  [ 12.000 amu]
        |    O    -4.71674586   -1.75455010   -0.32526993  [ 15.995 amu]
        |    C    -0.08594489   +2.41635808   -1.29985411  [ 12.000 amu]
        |    O    +0.57963807   -0.48325824   +1.91957356  [ 15.995 amu]
        |    H    -4.62620487   -2.41385335   -1.01250100  [  1.008 amu]
        |    H    -2.52812100   -2.00718524   -1.84364694  [  1.008 amu]
        |    H    -0.54247079   -0.58896659   -1.66520567  [  1.008 amu]
        |    H    -2.39654079   +1.61164529   +1.49071071  [  1.008 amu]
        |    H    -4.38486462   +0.19241335   +1.31034934  [  1.008 amu]
        |    H    -0.99232418   +3.02250499   -1.30485437  [  1.008 amu]
        |    H    +0.77810026   +3.08287002   -1.31652172  [  1.008 amu]
        |    H    -0.07352152   +1.81880293   -2.21120665  [  1.008 amu]
        |    H    -0.07937861   +1.88838090   +2.11270562  [  1.008 amu]
        |    H    +0.89472388   +3.02412490   +1.17384448  [  1.008 amu]
        |    H    -0.86019081   +3.16011513   +1.15882935  [  1.008 amu]
        |    H    +4.03903943   +0.21416060   -1.95032902  [  1.008 amu]
        |    H    +2.82181771   -1.81637876   +1.62860745  [  1.008 amu]
        |    H    +4.74473177   -2.24533792   +0.48418248  [  1.008 amu]
        |    H    +0.84615070   -1.21582563   +2.47401040  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.170E+06  +1.306E+07  +1.429E+07  [ 7.785E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      37.49     42.19     49.84    103.21    149.71    179.16
        |     219.10    234.19    259.62    270.62    293.56    301.26
        |     319.12    325.37    326.86    339.05    349.87    359.36
        |     397.54    423.56    429.03    461.95    492.31    530.61
        |     536.90    547.90    571.88    604.06    624.80    657.68
        |     664.33    744.86    752.09    764.12    792.63    818.78
        |     836.41    840.77    859.70    865.48    946.58    962.70
        |     975.93    995.66   1016.29   1036.24   1042.57   1097.98
        |    1122.49   1143.11   1152.30   1173.78   1199.13   1206.23
        |    1210.47   1213.83   1257.67   1278.59   1282.65   1310.45
        |    1335.04   1343.15   1360.95   1371.72   1407.06   1428.47
        |    1466.45   1483.41   1493.99   1497.08   1512.89   1524.40
        |    1552.11   1569.66   1633.79   1667.20   1684.74   1695.79
        |    3048.60   3058.27   3124.39   3128.63   3134.86   3155.09
        |    3168.07   3174.74   3198.46   3210.01   3219.52   3226.45
        |    3917.81   3918.82   3920.95
        | Vibrational zero-point energies [kcal/mol]:
        |       0.05      0.06      0.07      0.15      0.21      0.26
        |       0.31      0.33      0.37      0.39      0.42      0.43
        |       0.46      0.47      0.47      0.48      0.50      0.51
        |       0.57      0.61      0.61      0.66      0.70      0.76
        |       0.77      0.78      0.82      0.86      0.89      0.94
        |       0.95      1.06      1.08      1.09      1.13      1.17
        |       1.20      1.20      1.23      1.24      1.35      1.38
        |       1.40      1.42      1.45      1.48      1.49      1.57
        |       1.60      1.63      1.65      1.68      1.71      1.72
        |       1.73      1.74      1.80      1.83      1.83      1.87
        |       1.91      1.92      1.95      1.96      2.01      2.04
        |       2.10      2.12      2.14      2.14      2.16      2.18
        |       2.22      2.24      2.34      2.38      2.41      2.42
        |       4.36      4.37      4.47      4.47      4.48      4.51
        |       4.53      4.54      4.57      4.59      4.60      4.61
        |       5.60      5.60      5.61
        | Vibrational zero-point energy:    +0.26799038 hartree  = 
        |                                       +168.17 kcal/mol = 
        |                                         +7.29 eV       = 
        |                                     +58817.09 cm^-1 
        | V0 + zero-point energy (V1)  :  -805.99833812 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  5.434E+02 |   3.667E+27 |  4.058E+06 | 8.360E-119 |  1.545E+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 | 3.687E-109 |  6.815E+14 |  2.488E-84 |  4.599E+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 |  -806.08456747 |  -806.04242211 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.R11.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time: 26.0 msecs |
                                                            ----------------------------
