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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)   : 13:23:43
  Python interpreter version: 3.10.12
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   ------------------------------
    Analysis of STRUC: TS_2B_R09 
   ------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_2B_R09.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       |     -882.69651770 |     -882.72040980 *
             ---------------------------------------------------
              * 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) = -882.72040980 hartree
          min(V1) = -882.43230985 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  |  180.79 |    261.11  |    1   |   C1  |  -1343.05  
          -------------------------------------------------------------------------------------
          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(4)
        | Number of atoms       : 36
        | Number of electrons   : 139
        | Vibrational DOFs      : 102
        | Charge                : 0
        | Multiplicity          : 2
        | Electronic energy (V0): -882.72040980 hartree
        | Total mass [root]     : 261.1127 amu
        | Total mass            : 261.1127 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +1.33837663   -0.11964010   +0.55202608  [ 12.000 amu]
        |    C    +0.87037472   +1.01944537   -0.12206312  [ 12.000 amu]
        |    C    +1.71116544   +1.54282624   -1.09824276  [ 12.000 amu]
        |    C    +2.94728980   +1.00509108   -1.42939040  [ 12.000 amu]
        |    C    +3.39678228   -0.12368975   -0.76333138  [ 12.000 amu]
        |    C    +2.55244643   -0.67222216   +0.18263348  [ 12.000 amu]
        |    C    -0.48664193   +1.63405362   +0.23505490  [ 12.000 amu]
        |    C    -0.41390466   +2.19075187   +1.66626165  [ 12.000 amu]
        |    O    +4.60452653   -0.64775284   -1.07325723  [ 15.995 amu]
        |    C    -1.58903974   +0.58304774   +0.06190804  [ 12.000 amu]
        |    C    -1.63409016   -0.17740827   -1.10165752  [ 12.000 amu]
        |    C    -2.63738559   -1.10350864   -1.32769123  [ 12.000 amu]
        |    C    -3.63387694   -1.28969848   -0.37853995  [ 12.000 amu]
        |    C    -3.60909557   -0.54177955   +0.78781308  [ 12.000 amu]
        |    C    -2.59627270   +0.37982785   +0.99720194  [ 12.000 amu]
        |    O    -4.64425833   -2.18602978   -0.54026152  [ 15.995 amu]
        |    C    -0.83768729   +2.81012011   -0.69141822  [ 12.000 amu]
        |    O    +0.60464606   -0.67965410   +1.53360790  [ 15.995 amu]
        |    H    -4.54212710   -2.63567876   -1.37845394  [  1.008 amu]
        |    H    -2.64143763   -1.68500758   -2.24287543  [  1.008 amu]
        |    H    -0.86015095   -0.05548665   -1.84966970  [  1.008 amu]
        |    H    -2.59944527   +0.93686806   +1.92324229  [  1.008 amu]
        |    H    -4.38322490   -0.69349540   +1.52752410  [  1.008 amu]
        |    H    -1.82532805   +3.18538409   -0.42422382  [  1.008 amu]
        |    H    -0.12606138   +3.63087417   -0.58551845  [  1.008 amu]
        |    H    -0.87234363   +2.50805658   -1.73824866  [  1.008 amu]
        |    H    -0.25946920   +1.40313949   +2.40022718  [  1.008 amu]
        |    H    +0.41611919   +2.89435682   +1.73566009  [  1.008 amu]
        |    H    -1.32637542   +2.73150044   +1.92079189  [  1.008 amu]
        |    H    +1.39522996   +2.42119916   -1.64162849  [  1.008 amu]
        |    H    +3.56343145   +1.44714275   -2.19969474  [  1.008 amu]
        |    H    +2.84765744   -1.71571325   +0.77603008  [  1.008 amu]
        |    H    +4.74896022   -1.45008051   -0.56998160  [  1.008 amu]
        |    H    +1.07103748   -1.45446810   +1.86767963  [  1.008 amu]
        |    O    +3.02049228   -2.44687985   +1.78395150  [ 15.995 amu]
        |    H    +3.51865508   -1.85568835   +2.36165700  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +5.568E+06  +1.434E+07  +1.600E+07  [ 1.277E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |   -1343.05     36.93     39.24     45.02     75.44     87.95
        |     116.34    155.49    195.78    198.91    232.67    269.59
        |     271.04    294.00    299.29    311.43    323.88    338.25
        |     345.81    366.30    384.55    398.28    408.12    426.45
        |     428.73    465.14    492.49    530.27    548.76    559.23
        |     577.68    599.75    601.88    633.82    661.67    668.44
        |     738.35    757.98    771.58    790.72    810.57    834.34
        |     836.84    860.77    865.88    945.54    960.16    974.33
        |     985.46    995.21   1034.37   1040.83   1045.88   1096.42
        |    1124.03   1146.57   1156.07   1168.56   1183.10   1203.82
        |    1215.02   1226.11   1242.84   1273.08   1281.00   1303.76
        |    1312.62   1333.51   1336.18   1375.92   1381.93   1404.27
        |    1415.21   1428.18   1483.60   1496.20   1501.25   1505.86
        |    1515.34   1529.56   1556.22   1570.84   1643.56   1668.26
        |    1680.90   1695.90   3049.49   3058.41   3123.63   3128.11
        |    3136.56   3161.40   3176.26   3198.26   3211.14   3218.19
        |    3228.27   3236.18   3785.92   3836.55   3899.39   3920.35
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.05      0.06      0.06      0.11      0.13
        |       0.17      0.22      0.28      0.28      0.33      0.39
        |       0.39      0.42      0.43      0.45      0.46      0.48
        |       0.49      0.52      0.55      0.57      0.58      0.61
        |       0.61      0.66      0.70      0.76      0.78      0.80
        |       0.83      0.86      0.86      0.91      0.95      0.96
        |       1.06      1.08      1.10      1.13      1.16      1.19
        |       1.20      1.23      1.24      1.35      1.37      1.39
        |       1.41      1.42      1.48      1.49      1.50      1.57
        |       1.61      1.64      1.65      1.67      1.69      1.72
        |       1.74      1.75      1.78      1.82      1.83      1.86
        |       1.88      1.91      1.91      1.97      1.98      2.01
        |       2.02      2.04      2.12      2.14      2.15      2.15
        |       2.17      2.19      2.22      2.25      2.35      2.38
        |       2.40      2.42      4.36      4.37      4.47      4.47
        |       4.48      4.52      4.54      4.57      4.59      4.60
        |       4.62      4.63      5.41      5.48      5.57      5.60
        | Vibrational zero-point energy:    +0.28809995 hartree  = 
        |                                       +180.79 kcal/mol = 
        |                                         +7.84 eV       = 
        |                                     +63230.63 cm^-1 
        | V0 + zero-point energy (V1)  :  -882.43230985 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  6.049E+02 |   4.082E+27 |  5.198E+06 | 5.398E-127 |  1.773E+06 |  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 | 3.395E-117 |  1.115E+16 |  2.291E-92 |  7.526E+40 
        | ---------------------------------------------------------------
        |            |          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 |  -882.52117825 |  -882.47903289 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:43 |
                                                            | Elapsed time: 25.6 msecs |
                                                            ----------------------------
