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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_2A_2B_w1 
   --------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_2A_2B_w1.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       |     -959.73924710 |     -959.77208920 *
             ---------------------------------------------------
              * 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) = -959.77208920 hartree
          min(V1) = -959.44402131 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  |  205.87 |    280.13  |    1   |   C1  |   -421.12  
          -------------------------------------------------------------------------------------
          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(20)O(5)
        | Number of atoms       : 40
        | Number of electrons   : 150
        | Vibrational DOFs      : 114
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -959.77208920 hartree
        | Total mass [root]     : 280.1310 amu
        | Total mass            : 280.1310 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -2.58362370   +0.77542690   +0.98672760  [ 12.000 amu]
        |    C    -1.60107075   +0.83845454   +0.00544284  [ 12.000 amu]
        |    C    -1.69545050   -0.05535469   -1.05523799  [ 12.000 amu]
        |    C    -2.72423344   -0.97709243   -1.13936249  [ 12.000 amu]
        |    C    -3.69872515   -1.01834664   -0.15090271  [ 12.000 amu]
        |    C    -3.62280071   -0.13657026   +0.91668764  [ 12.000 amu]
        |    C    -0.46907490   +1.87058341   +0.01484982  [ 12.000 amu]
        |    C    -0.71026745   +2.82747925   -1.16594058  [ 12.000 amu]
        |    O    -4.73462009   -1.89726177   -0.17709670  [ 15.995 amu]
        |    C    +0.88618737   +1.17287970   -0.09807141  [ 12.000 amu]
        |    C    +1.20680175   +0.02616534   +0.79269721  [ 12.000 amu]
        |    C    +2.55432183   -0.47523244   +0.79548051  [ 12.000 amu]
        |    C    +3.41368939   -0.18897013   -0.28842291  [ 12.000 amu]
        |    C    +3.05082700   +0.79697457   -1.15618014  [ 12.000 amu]
        |    C    +1.80787473   +1.48164508   -1.04198417  [ 12.000 amu]
        |    O    +0.52560610   -0.10222962   +2.01069535  [ 15.995 amu]
        |    O    +2.72571082   -2.63281315   +0.28111645  [ 15.995 amu]
        |    O    +4.53717910   -0.90491477   -0.40332557  [ 15.995 amu]
        |    C    -0.46499237   +2.73851967   +1.28587733  [ 12.000 amu]
        |    H    -4.67987210   -2.43566611   -0.96619141  [  1.008 amu]
        |    H    -2.76238732   -1.66631207   -1.97537506  [  1.008 amu]
        |    H    -0.93569791   -0.06018845   -1.82589310  [  1.008 amu]
        |    H    -2.54961946   +1.44106123   +1.83717829  [  1.008 amu]
        |    H    -4.37966345   -0.17613348   +1.68786746  [  1.008 amu]
        |    H    -1.70217294   +3.26628137   -1.06329868  [  1.008 amu]
        |    H    +0.01620432   +3.64152049   -1.17811416  [  1.008 amu]
        |    H    -0.67345215   +2.31126080   -2.12427906  [  1.008 amu]
        |    H    -0.42398369   +2.14522272   +2.19554147  [  1.008 amu]
        |    H    +0.39466465   +3.40887191   +1.26634352  [  1.008 amu]
        |    H    -1.36447702   +3.35396409   +1.32682666  [  1.008 amu]
        |    H    +1.60089284   +2.24868476   -1.77264262  [  1.008 amu]
        |    H    +3.72770563   +1.05129927   -1.96141924  [  1.008 amu]
        |    H    +2.96117432   -0.88918216   +1.70357625  [  1.008 amu]
        |    H    +0.76165011   -0.84022761   +0.09136403  [  1.008 amu]
        |    H    +4.22712496   -1.80423654   -0.12847889  [  1.008 amu]
        |    H    +0.93252110   +0.47697595   +2.65444540  [  1.008 amu]
        |    H    +2.69597345   -3.14447143   +1.08958192  [  1.008 amu]
        |    O    +0.49802212   -2.17293403   -0.74740219  [ 15.995 amu]
        |    H    -0.22272013   -2.63784179   -0.32319139  [  1.008 amu]
        |    H    +1.37809751   -2.54235385   -0.37391028  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +6.112E+06  +1.402E+07  +1.678E+07  [ 1.438E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |    -421.12     31.78     39.51     54.53     74.85     79.79
        |     111.83    124.61    153.46    192.86    228.71    245.15
        |     254.26    270.53    281.81    301.73    311.80    326.89
        |     343.16    349.43    354.38    360.81    373.56    402.80
        |     422.34    434.75    452.34    459.21    466.55    487.02
        |     507.93    522.78    541.08    559.94    577.03    597.67
        |     635.69    652.02    663.88    689.71    716.32    725.98
        |     763.11    784.85    841.01    860.47    866.76    883.55
        |     896.04    929.17    936.19    958.65    979.28    982.11
        |     990.60   1004.39   1012.48   1037.02   1042.51   1068.56
        |    1119.97   1137.61   1148.05   1162.64   1190.13   1196.46
        |    1205.61   1222.59   1228.49   1246.86   1275.02   1292.95
        |    1317.92   1323.69   1331.67   1339.85   1374.46   1383.38
        |    1403.35   1407.95   1429.18   1452.62   1484.67   1499.24
        |    1501.64   1505.59   1518.50   1532.18   1574.64   1598.98
        |    1668.25   1672.63   1689.19   1696.29   1792.38   2635.44
        |    3054.54   3061.50   3127.62   3132.32   3144.95   3162.80
        |    3180.63   3211.76   3212.29   3214.06   3231.05   3239.18
        |    3252.83   3321.72   3906.30   3916.76   3920.07   3937.43
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.05      0.06      0.08      0.11      0.11
        |       0.16      0.18      0.22      0.28      0.33      0.35
        |       0.36      0.39      0.40      0.43      0.45      0.47
        |       0.49      0.50      0.51      0.52      0.53      0.58
        |       0.60      0.62      0.65      0.66      0.67      0.70
        |       0.73      0.75      0.77      0.80      0.82      0.85
        |       0.91      0.93      0.95      0.99      1.02      1.04
        |       1.09      1.12      1.20      1.23      1.24      1.26
        |       1.28      1.33      1.34      1.37      1.40      1.40
        |       1.42      1.44      1.45      1.48      1.49      1.53
        |       1.60      1.63      1.64      1.66      1.70      1.71
        |       1.72      1.75      1.76      1.78      1.82      1.85
        |       1.88      1.89      1.90      1.92      1.96      1.98
        |       2.01      2.01      2.04      2.08      2.12      2.14
        |       2.15      2.15      2.17      2.19      2.25      2.29
        |       2.38      2.39      2.41      2.42      2.56      3.77
        |       4.37      4.38      4.47      4.48      4.50      4.52
        |       4.55      4.59      4.59      4.59      4.62      4.63
        |       4.65      4.75      5.58      5.60      5.60      5.63
        | Vibrational zero-point energy:    +0.32806789 hartree  = 
        |                                       +205.87 kcal/mol = 
        |                                         +8.93 eV       = 
        |                                     +72002.58 cm^-1 
        | V0 + zero-point energy (V1)  :  -959.44402131 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  6.722E+02 |   4.536E+27 |  5.515E+06 | 7.510E-145 |  5.971E+06 |  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 | 2.784E-135 |  2.214E+16 | 1.879E-110 |  1.494E+41 
        | ---------------------------------------------------------------
        |            |          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 |  -959.53353702 |  -959.49139166 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:43 |
                                                            | Elapsed time: 32.0 msecs |
                                                            ----------------------------
