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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)   : 13:23:40
  Python interpreter version: 3.10.12
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   -------------------------------
    Analysis of STRUC: TS_BPA_R07 
   -------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_BPA_R07.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) = -807.45908300 hartree
          min(V1) = -807.17700766 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  |  177.00 |    245.12  |    1   |   C1  |  -1525.10  
          -------------------------------------------------------------------------------------
          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(3)
        | Number of atoms       : 35
        | Number of electrons   : 131
        | Vibrational DOFs      : 99
        | Charge                : 0
        | Multiplicity          : 2
        | Electronic energy (V0): -807.45908300 hartree
        | Total mass [root]     : 245.1178 amu
        | Total mass            : 245.1178 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -1.55668358   +0.63594685   +0.14385403  [ 12.000 amu]
        |    C    -2.52881998   +0.36138973   +1.09343374  [ 12.000 amu]
        |    C    -3.55643271   -0.53977807   +0.84122825  [ 12.000 amu]
        |    C    -3.62813685   -1.18718315   -0.38072180  [ 12.000 amu]
        |    C    -2.66211560   -0.92867360   -1.34697194  [ 12.000 amu]
        |    C    -1.64846136   -0.03283514   -1.07821344  [ 12.000 amu]
        |    H    -2.50398853   +0.84521198   +2.05952645  [  1.008 amu]
        |    H    -4.29959192   -0.73618278   +1.60575637  [  1.008 amu]
        |    O    -4.60556806   -2.07895577   -0.68840936  [ 15.995 amu]
        |    H    -2.71623409   -1.44267378   -2.29675363  [  1.008 amu]
        |    H    -0.89455552   +0.14194625   -1.83609512  [  1.008 amu]
        |    C    -0.42808078   +1.64716691   +0.36221633  [ 12.000 amu]
        |    C    +0.91350126   +0.98357069   +0.03798245  [ 12.000 amu]
        |    C    -0.70610084   +2.86359481   -0.53401353  [ 12.000 amu]
        |    C    -0.36057985   +2.14427569   +1.81427120  [ 12.000 amu]
        |    C    +1.86413473   +1.54590452   -0.80042624  [ 12.000 amu]
        |    C    +3.08880857   +0.93125441   -1.04009830  [ 12.000 amu]
        |    C    +3.39153113   -0.27652235   -0.43292366  [ 12.000 amu]
        |    C    +2.43912509   -0.83345522   +0.40169329  [ 12.000 amu]
        |    C    +1.22910130   -0.23994204   +0.64078635  [ 12.000 amu]
        |    H    +1.66642255   +2.48636476   -1.29426679  [  1.008 amu]
        |    H    +3.80624092   +1.39853502   -1.70556674  [  1.008 amu]
        |    O    +4.56295334   -0.94181617   -0.61486430  [ 15.995 amu]
        |    H    +2.70965665   -1.92064888   +0.94272322  [  1.008 amu]
        |    H    +0.50925010   -0.72685096   +1.28679176  [  1.008 amu]
        |    H    +0.02705695   +3.65512124   -0.37073070  [  1.008 amu]
        |    H    -0.70072501   +2.59775595   -1.59114103  [  1.008 amu]
        |    H    -1.69089272   +3.26623732   -0.29763879  [  1.008 amu]
        |    H    +0.48618658   +2.82155586   +1.92561732  [  1.008 amu]
        |    H    -1.26441082   +2.69035722   +2.08845625  [  1.008 amu]
        |    H    -0.22465738   +1.32325037   +2.51828379  [  1.008 amu]
        |    H    +5.12664866   -0.45114641   -1.21223876  [  1.008 amu]
        |    H    -5.19654096   -2.17937485   +0.05733797  [  1.008 amu]
        |    O    +3.22467414   -2.97125830   +1.33896876  [ 15.995 amu]
        |    H    +4.06248328   -2.90902505   +0.86237817  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +5.242E+06  +1.386E+07  +1.624E+07  [ 1.180E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |   -1525.10     27.30     37.81     46.02     89.05     95.17
        |     106.35    159.33    192.11    212.23    235.78    274.51
        |     278.63    308.76    316.82    326.47    338.25    345.44
        |     353.61    387.06    400.66    416.76    429.22    432.00
        |     447.70    486.33    506.88    555.77    574.82    583.55
        |     655.29    662.98    703.15    715.29    762.09    770.35
        |     785.80    821.86    834.98    836.01    861.17    869.62
        |     890.01    927.41    953.43    961.36    970.15    974.99
        |    1004.97   1034.87   1041.82   1060.07   1120.12   1138.18
        |    1148.51   1167.62   1188.84   1201.64   1203.57   1212.20
        |    1262.07   1276.92   1312.99   1315.52   1318.63   1339.14
        |    1352.98   1372.01   1407.15   1429.73   1432.10   1481.11
        |    1481.48   1495.50   1503.87   1517.35   1520.42   1566.53
        |    1572.07   1641.11   1665.80   1688.16   1694.82   3050.80
        |    3054.56   3126.80   3129.91   3136.91   3137.70   3177.99
        |    3181.59   3193.53   3199.74   3221.05   3223.21   3226.95
        |    3828.18   3917.02   3920.63
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.04      0.05      0.07      0.13      0.14
        |       0.15      0.23      0.27      0.30      0.34      0.39
        |       0.40      0.44      0.45      0.47      0.48      0.49
        |       0.51      0.55      0.57      0.60      0.61      0.62
        |       0.64      0.70      0.72      0.79      0.82      0.83
        |       0.94      0.95      1.01      1.02      1.09      1.10
        |       1.12      1.17      1.19      1.20      1.23      1.24
        |       1.27      1.33      1.36      1.37      1.39      1.39
        |       1.44      1.48      1.49      1.52      1.60      1.63
        |       1.64      1.67      1.70      1.72      1.72      1.73
        |       1.80      1.83      1.88      1.88      1.89      1.91
        |       1.93      1.96      2.01      2.04      2.05      2.12
        |       2.12      2.14      2.15      2.17      2.17      2.24
        |       2.25      2.35      2.38      2.41      2.42      4.36
        |       4.37      4.47      4.47      4.48      4.49      4.54
        |       4.55      4.57      4.57      4.60      4.61      4.61
        |       5.47      5.60      5.60
        | Vibrational zero-point energy:    +0.28207534 hartree  = 
        |                                       +177.00 kcal/mol = 
        |                                         +7.68 eV       = 
        |                                     +61908.38 cm^-1 
        | V0 + zero-point energy (V1)  :  -807.17700766 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  5.502E+02 |   3.713E+27 |  4.996E+06 | 2.356E-124 |  1.311E+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 | 1.295E-114 |  7.208E+15 |  8.742E-90 |  4.864E+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 |  -807.26546395 |  -807.22331859 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.TS_BPA_R07.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:40 |
                                                            | Elapsed time: 28.8 msecs |
                                                            ----------------------------
