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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: TS_1C_1D_w1 
   --------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_1C_1D_w1.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) = -577.03271040 hartree
          min(V1) = -576.82053957 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  |  133.14 |    170.09  |    1   |   C1  |  -1242.78  
          -------------------------------------------------------------------------------------
          weight: equals 2 if the structure has a conformational enantiomer,
                  equals 1 otherwise
          PGS   : point group of symmetry
       
       ------------------
       Conformation: 001
       ------------------
        | Molecular formula     : C(9)H(14)O(3)
        | Number of atoms       : 26
        | Number of electrons   : 92
        | Vibrational DOFs      : 72
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -577.03271040 hartree
        | Total mass [root]     : 170.0943 amu
        | Total mass            : 170.0943 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +2.66579917   -0.16847160   -0.00028995  [ 12.000 amu]
        |    C    +2.21988808   +1.13737734   -0.15351896  [ 12.000 amu]
        |    C    +0.86965432   +1.41596877   -0.05604592  [ 12.000 amu]
        |    C    -0.05956203   +0.41336561   +0.21801096  [ 12.000 amu]
        |    C    +0.40710118   -0.89510323   +0.36942960  [ 12.000 amu]
        |    C    +1.75029270   -1.18676807   +0.25409670  [ 12.000 amu]
        |    C    -1.49830479   +0.70606347   +0.36281723  [ 12.000 amu]
        |    O    -2.10878909   -0.14287994   -1.44494012  [ 15.995 amu]
        |    O    +3.99403349   -0.39648092   -0.11352571  [ 15.995 amu]
        |    C    -2.24663044   -0.04794333   +1.32099976  [ 12.000 amu]
        |    C    -2.01078028   +2.04815909   -0.04657441  [ 12.000 amu]
        |    H    +4.17784672   -1.32755662   +0.01198163  [  1.008 amu]
        |    H    +2.09135363   -2.21034334   +0.35687400  [  1.008 amu]
        |    H    -0.29989174   -1.69801555   +0.53709399  [  1.008 amu]
        |    H    +0.54416106   +2.43965260   -0.17821347  [  1.008 amu]
        |    H    +2.93874490   +1.92019549   -0.35059873  [  1.008 amu]
        |    H    -1.58473610   +2.39664737   -0.98310185  [  1.008 amu]
        |    H    -3.09271175   +2.01386065   -0.14353215  [  1.008 amu]
        |    H    -1.76598523   +2.76023286   +0.74751526  [  1.008 amu]
        |    H    -1.64797598   -0.44025428   +2.13780135  [  1.008 amu]
        |    H    -3.15729438   +0.43947528   +1.65740927  [  1.008 amu]
        |    H    -2.57892977   -1.09558677   +0.71686232  [  1.008 amu]
        |    H    -1.30822828   -0.30448143   -1.94491962  [  1.008 amu]
        |    O    -2.71856194   -2.11575941   -0.22338679  [ 15.995 amu]
        |    H    -3.62992054   -2.40181507   -0.26449001  [  1.008 amu]
        |    H    -2.43515455   -1.10622196   -1.03709731  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +2.080E+06  +6.089E+06  +7.191E+06  [ 9.109E+19]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |   -1242.78     52.15     62.32     89.59    175.24    209.80
        |     249.68    266.45    283.33    303.30    345.17    381.51
        |     407.79    420.31    429.96    449.62    459.69    494.21
        |     502.20    550.87    566.44    609.93    637.30    659.82
        |     689.05    714.02    755.68    775.37    847.12    862.57
        |     871.80    970.52    980.55    993.54   1022.13   1034.21
        |    1040.44   1053.31   1154.46   1156.05   1202.91   1222.63
        |    1314.42   1329.76   1345.59   1369.19   1379.52   1393.87
        |    1419.99   1465.71   1483.88   1486.28   1503.83   1522.04
        |    1551.47   1579.32   1660.61   1665.03   1687.75   1733.44
        |    3050.88   3113.00   3140.82   3178.54   3186.43   3191.37
        |    3209.07   3215.54   3231.21   3911.54   3921.07   3938.02
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.07      0.09      0.13      0.25      0.30
        |       0.36      0.38      0.41      0.43      0.49      0.55
        |       0.58      0.60      0.61      0.64      0.66      0.71
        |       0.72      0.79      0.81      0.87      0.91      0.94
        |       0.99      1.02      1.08      1.11      1.21      1.23
        |       1.25      1.39      1.40      1.42      1.46      1.48
        |       1.49      1.51      1.65      1.65      1.72      1.75
        |       1.88      1.90      1.92      1.96      1.97      1.99
        |       2.03      2.10      2.12      2.12      2.15      2.18
        |       2.22      2.26      2.37      2.38      2.41      2.48
        |       4.36      4.45      4.49      4.54      4.56      4.56
        |       4.59      4.60      4.62      5.59      5.61      5.63
        | Vibrational zero-point energy:    +0.21217083 hartree  = 
        |                                       +133.14 kcal/mol = 
        |                                         +5.77 eV       = 
        |                                     +46566.11 cm^-1 
        | V0 + zero-point energy (V1)  :  -576.82053957 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  3.180E+02 |   2.146E+27 |  1.388E+06 |  7.008E-95 |  2.737E+03 |  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 |  3.094E-86 |  1.208E+12 |  2.088E-61 |  8.154E+36 
        | ---------------------------------------------------------------
        |            |          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 |  -576.90078736 |  -576.85864201 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.TS_1C_1D_w1.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time: 17.2 msecs |
                                                            ----------------------------
