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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)   : 13:23:44
  Python interpreter version: 3.10.12
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   ------------------------------
    Analysis of STRUC: TS_R15_5C 
   ------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_R15_5C.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       |     -806.23859810 |     -806.25953300 *
             ---------------------------------------------------
              * 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) = -806.25953300 hartree
          min(V1) = -805.99346803 hartree
       
          Relative energies (in kcal/mol):
          -------------------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  | imag.freq. 
          -------------------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  166.96 |    243.10  |    1   |   C1  |   -318.33  
          -------------------------------------------------------------------------------------
          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): -806.25953300 hartree
        | Total mass [root]     : 243.1021 amu
        | Total mass            : 243.1021 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +2.62504817   +1.06814984   -0.28855155  [ 12.000 amu]
        |    C    +1.23471948   +0.69215254   -0.69975608  [ 12.000 amu]
        |    C    +1.03943393   -0.77567723   -0.92716678  [ 12.000 amu]
        |    C    +1.97910801   -1.67522056   -0.65258772  [ 12.000 amu]
        |    C    +3.29897222   -1.28268419   -0.11583717  [ 12.000 amu]
        |    C    +3.56836590   +0.16806976   -0.03006909  [ 12.000 amu]
        |    C    +0.16761480   +1.06882153   +0.75900325  [ 12.000 amu]
        |    C    +0.86089586   +0.45037787   +1.95834728  [ 12.000 amu]
        |    O    +0.71269348   +1.46716550   -1.60652157  [ 15.995 amu]
        |    O    +4.12629594   -2.10646296   +0.21517572  [ 15.995 amu]
        |    C    -1.17726328   +0.47715813   +0.44778353  [ 12.000 amu]
        |    C    -2.02248916   +1.06149437   -0.49553518  [ 12.000 amu]
        |    C    -3.26140882   +0.52527892   -0.78846628  [ 12.000 amu]
        |    C    -3.69319383   -0.62677054   -0.14085541  [ 12.000 amu]
        |    C    -2.86630459   -1.23292537   +0.79437307  [ 12.000 amu]
        |    C    -1.62873348   -0.68564026   +1.07456215  [ 12.000 amu]
        |    O    -4.89598230   -1.19713915   -0.38561265  [ 15.995 amu]
        |    C    +0.14866614   +2.58317428   +0.88891320  [ 12.000 amu]
        |    H    -5.36868458   -0.69137242   -1.04664792  [  1.008 amu]
        |    H    -3.89184666   +1.00022157   -1.53119508  [  1.008 amu]
        |    H    -1.69965505   +1.93531096   -1.04159169  [  1.008 amu]
        |    H    -1.00906164   -1.18787946   +1.80282665  [  1.008 amu]
        |    H    -3.20253176   -2.13100786   +1.29336428  [  1.008 amu]
        |    H    +1.14811056   +2.97496689   +1.07060548  [  1.008 amu]
        |    H    -0.25650434   +3.08067204   +0.01415254  [  1.008 amu]
        |    H    -0.47108671   +2.83922236   +1.75092299  [  1.008 amu]
        |    H    +1.09926240   -0.60236293   +1.81993861  [  1.008 amu]
        |    H    +1.78122252   +0.97856602   +2.19086496  [  1.008 amu]
        |    H    +0.19755801   +0.53887216   +2.82112377  [  1.008 amu]
        |    H    +0.08511547   -1.05982926   -1.35010387  [  1.008 amu]
        |    H    +1.82873577   -2.73270103   -0.82726094  [  1.008 amu]
        |    H    +4.57563478   +0.45265093   +0.24527563  [  1.008 amu]
        |    H    +2.83254929   +2.13031081   -0.25431686  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +3.918E+06  +1.236E+07  +1.373E+07  [ 6.649E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |    -318.33     34.34     48.33     64.04     78.48    166.74
        |     187.63    200.93    231.84    242.94    272.16    293.46
        |     319.04    337.26    359.20    375.27    375.83    394.61
        |     422.46    428.98    454.91    468.30    469.68    486.21
        |     513.04    526.29    570.70    594.40    661.48    681.14
        |     750.77    759.77    774.71    780.15    788.19    834.86
        |     858.64    869.72    898.05    935.99    951.77    960.21
        |     980.43   1000.49   1025.00   1039.94   1042.38   1048.43
        |    1087.78   1110.52   1143.86   1152.92   1183.87   1199.85
        |    1219.20   1223.30   1251.76   1292.90   1301.55   1316.74
        |    1328.31   1340.48   1383.75   1410.86   1413.31   1417.36
        |    1434.39   1481.40   1491.20   1497.79   1510.69   1526.62
        |    1573.84   1660.07   1685.76   1687.47   1725.34   1786.92
        |    3062.47   3066.43   3134.96   3140.32   3171.05   3183.80
        |    3186.21   3197.48   3203.69   3217.53   3217.87   3223.99
        |    3233.98   3235.12   3915.12
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.05      0.07      0.09      0.11      0.24
        |       0.27      0.29      0.33      0.35      0.39      0.42
        |       0.46      0.48      0.51      0.54      0.54      0.56
        |       0.60      0.61      0.65      0.67      0.67      0.70
        |       0.73      0.75      0.82      0.85      0.95      0.97
        |       1.07      1.09      1.11      1.12      1.13      1.19
        |       1.23      1.24      1.28      1.34      1.36      1.37
        |       1.40      1.43      1.47      1.49      1.49      1.50
        |       1.56      1.59      1.64      1.65      1.69      1.72
        |       1.74      1.75      1.79      1.85      1.86      1.88
        |       1.90      1.92      1.98      2.02      2.02      2.03
        |       2.05      2.12      2.13      2.14      2.16      2.18
        |       2.25      2.37      2.41      2.41      2.47      2.55
        |       4.38      4.38      4.48      4.49      4.53      4.55
        |       4.55      4.57      4.58      4.60      4.60      4.61
        |       4.62      4.62      5.60
        | Vibrational zero-point energy:    +0.26606497 hartree  = 
        |                                       +166.96 kcal/mol = 
        |                                         +7.24 eV       = 
        |                                     +58394.51 cm^-1 
        | V0 + zero-point energy (V1)  :  -805.99346803 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 |  3.751E+06 | 3.883E-118 |  9.340E+04 |  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 | 1.583E-108 |  3.807E+14 |  1.068E-83 |  2.569E+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 |  -806.07914761 |  -806.03700225 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:44 |
                                                            | Elapsed time: 22.2 msecs |
                                                            ----------------------------
