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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_4E_4F 
   -----------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_4E_4F.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       |     -882.08545700 |     -882.11578370 *
             ---------------------------------------------------
              * 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) = -882.11578370 hartree
          min(V1) = -881.83594333 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  |  175.60 |    260.10  |    1   |   C1  |   -976.80  
          -------------------------------------------------------------------------------------
          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(16)O(4)
        | Number of atoms       : 35
        | Number of electrons   : 138
        | Vibrational DOFs      : 99
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -882.11578370 hartree
        | Total mass [root]     : 260.1048 amu
        | Total mass            : 260.1048 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -2.64794834   -0.16175346   +1.28344558  [ 12.000 amu]
        |    C    -1.75204834   +0.48712108   +0.44123354  [ 12.000 amu]
        |    C    -2.05028296   +0.51621873   -0.91843175  [ 12.000 amu]
        |    C    -3.19364437   -0.07569799   -1.42258015  [ 12.000 amu]
        |    C    -4.07848845   -0.71592350   -0.56271169  [ 12.000 amu]
        |    C    -3.79993984   -0.75505517   +0.79549847  [ 12.000 amu]
        |    C    -0.48224698   +1.18141857   +0.94622363  [ 12.000 amu]
        |    C    -0.64914806   +2.69280255   +0.74037104  [ 12.000 amu]
        |    O    -5.21575139   -1.31404387   -0.99207172  [ 15.995 amu]
        |    C    +0.69981995   +0.59350750   +0.16566104  [ 12.000 amu]
        |    C    +0.87562067   -0.84620891   +0.35945210  [ 12.000 amu]
        |    C    +1.95381159   -1.65991649   +0.38210347  [ 12.000 amu]
        |    C    +3.40549232   -1.48878304   -0.03230002  [ 12.000 amu]
        |    O    +3.81936572   -2.37374808   -0.76148621  [ 15.995 amu]
        |    C    -0.21971776   +0.93970445   +2.44155242  [ 12.000 amu]
        |    C    +1.53742051   +1.41847753   -0.52911803  [ 12.000 amu]
        |    C    +2.64263803   +0.82776668   -1.14816729  [ 12.000 amu]
        |    O    +3.80818125   +1.33524288   -1.23256504  [ 15.995 amu]
        |    O    +4.01188344   -0.42927773   +0.34221468  [ 15.995 amu]
        |    H    -5.29221053   -1.22903403   -1.94223698  [  1.008 amu]
        |    H    -3.39685809   -0.04098838   -2.48656833  [  1.008 amu]
        |    H    -1.37329734   +1.00538581   -1.60823872  [  1.008 amu]
        |    H    -2.45784885   -0.21544346   +2.34595794  [  1.008 amu]
        |    H    -4.49044348   -1.25542701   +1.46009864  [  1.008 amu]
        |    H    -1.54700721   +3.01967862   +1.26312412  [  1.008 amu]
        |    H    +0.19511341   +3.25002900   +1.14871691  [  1.008 amu]
        |    H    -0.76718202   +2.95456634   -0.31082900  [  1.008 amu]
        |    H    -0.16131124   -0.11849683   +2.68926248  [  1.008 amu]
        |    H    +0.72672075   +1.40014851   +2.72464516  [  1.008 amu]
        |    H    -1.00819352   +1.39488634   +3.04072215  [  1.008 amu]
        |    H    +1.49747026   +2.49220518   -0.42386550  [  1.008 amu]
        |    H    +2.50137145   -0.17618809   -1.54794799  [  1.008 amu]
        |    H    +1.74206570   -2.68885507   +0.65241635  [  1.008 amu]
        |    H    -0.05211995   -1.33050685   +0.64208851  [  1.008 amu]
        |    H    +4.31637203   +0.51869336   -0.71927103  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.694E+06  +1.635E+07  +1.764E+07  [ 1.353E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |    -976.80     29.65     37.63     45.65     63.16     92.09
        |     130.91    155.79    177.74    206.43    222.88    261.35
        |     279.01    298.28    322.06    349.51    355.48    357.83
        |     365.55    409.57    417.20    426.08    430.32    451.75
        |     489.88    497.35    534.66    566.27    590.67    619.90
        |     639.79    662.85    712.93    757.05    770.88    800.85
        |     841.11    843.36    862.15    869.10    877.98    890.08
        |     941.20    965.35    971.07    979.08   1000.19   1029.23
        |    1041.67   1045.20   1056.27   1114.13   1134.46   1147.63
        |    1178.19   1196.46   1206.74   1218.22   1240.38   1244.76
        |    1270.22   1292.35   1322.43   1336.63   1356.87   1378.70
        |    1397.53   1414.54   1433.95   1435.43   1470.81   1484.50
        |    1497.82   1502.18   1516.46   1523.14   1571.35   1577.65
        |    1589.10   1652.22   1664.77   1693.75   1755.60   2118.69
        |    3056.20   3063.26   3126.04   3133.41   3138.87   3144.49
        |    3152.61   3169.81   3182.02   3190.87   3199.86   3215.46
        |    3231.04   3235.81   3916.28
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.04      0.05      0.07      0.09      0.13
        |       0.19      0.22      0.25      0.30      0.32      0.37
        |       0.40      0.43      0.46      0.50      0.51      0.51
        |       0.52      0.59      0.60      0.61      0.62      0.65
        |       0.70      0.71      0.76      0.81      0.84      0.89
        |       0.91      0.95      1.02      1.08      1.10      1.14
        |       1.20      1.21      1.23      1.24      1.26      1.27
        |       1.35      1.38      1.39      1.40      1.43      1.47
        |       1.49      1.49      1.51      1.59      1.62      1.64
        |       1.68      1.71      1.73      1.74      1.77      1.78
        |       1.82      1.85      1.89      1.91      1.94      1.97
        |       2.00      2.02      2.05      2.05      2.10      2.12
        |       2.14      2.15      2.17      2.18      2.25      2.26
        |       2.27      2.36      2.38      2.42      2.51      3.03
        |       4.37      4.38      4.47      4.48      4.49      4.50
        |       4.51      4.53      4.55      4.56      4.57      4.60
        |       4.62      4.63      5.60
        | Vibrational zero-point energy:    +0.27984037 hartree  = 
        |                                       +175.60 kcal/mol = 
        |                                         +7.61 eV       = 
        |                                     +61417.86 cm^-1 
        | V0 + zero-point energy (V1)  :  -881.83594333 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  6.014E+02 |   4.059E+27 |  5.351E+06 | 2.532E-123 |  1.321E+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 | 8.149E-114 |  4.251E+15 |  5.499E-89 |  2.869E+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 |  -881.92390108 |  -881.88175572 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:43 |
                                                            | Elapsed time: 24.5 msecs |
                                                            ----------------------------
