 -------------------------------------------------------------
  Program version: Pilgrim vv2023.1a (2023-Jun-23)
 -------------------------------------------------------------
                                                            
          A Thermal Rate Constant Calculator and            
              Kinetic Monte Carlo Simulator                 
                                                            
 -------------------------------------------------------------
  Current date (YY-MM-DD)   : 2025-07-22
  Current time (HH:MM:SS)   : 13:23:40
  Python interpreter version: 3.10.12
 -------------------------------------------------------------


   -------------------------------
    Analysis of STRUC: TS_BPA_R06 
   -------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_BPA_R06.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) = -807.45970390 hartree
          min(V1) = -807.17680644 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  |  177.52 |    245.12  |    1   |   C1  |  -1341.52  
          -------------------------------------------------------------------------------------
          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): -807.45970390 hartree
        | Total mass [root]     : 245.1178 amu
        | Total mass            : 245.1178 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -2.35520125   +0.43701244   +1.12470829  [ 12.000 amu]
        |    C    -1.44702884   +0.51570490   +0.07521623  [ 12.000 amu]
        |    C    -1.80886948   -0.10147335   -1.12117133  [ 12.000 amu]
        |    C    -3.01516196   -0.76059176   -1.26844017  [ 12.000 amu]
        |    C    -3.90837102   -0.81926547   -0.20480840  [ 12.000 amu]
        |    C    -3.57113203   -0.21751832   +0.99568908  [ 12.000 amu]
        |    C    -0.10155541   +1.23578355   +0.18326012  [ 12.000 amu]
        |    C    -0.02089048   +2.28069473   -0.94758520  [ 12.000 amu]
        |    O    -5.10946378   -1.44880684   -0.28917086  [ 15.995 amu]
        |    C    +1.05691468   +0.23422412   +0.08090567  [ 12.000 amu]
        |    C    +0.88595961   -1.13721953   +0.26024817  [ 12.000 amu]
        |    C    +1.94627031   -2.02974156   +0.20980561  [ 12.000 amu]
        |    C    +3.23578164   -1.57718302   -0.02563647  [ 12.000 amu]
        |    C    +3.45167125   -0.21378871   -0.19385982  [ 12.000 amu]
        |    C    +2.36884924   +0.63065758   -0.13708830  [ 12.000 amu]
        |    O    +4.31098485   -2.40157573   -0.09498883  [ 15.995 amu]
        |    C    +0.04567632   +1.98001808   +1.51923965  [ 12.000 amu]
        |    O    +3.18718622   +2.96825742   -0.11472486  [ 15.995 amu]
        |    H    -5.22277670   -1.81021402   -1.16776329  [  1.008 amu]
        |    H    -3.26256825   -1.23083508   -2.21354655  [  1.008 amu]
        |    H    -1.12592305   -0.08561518   -1.96050717  [  1.008 amu]
        |    H    -2.12697391   +0.89270457   +2.07726823  [  1.008 amu]
        |    H    -4.26573783   -0.26470326   +1.82309200  [  1.008 amu]
        |    H    -0.89778171   +2.92758655   -0.90577370  [  1.008 amu]
        |    H    +0.86492784   +2.90419801   -0.84526369  [  1.008 amu]
        |    H    +0.00684112   +1.81147012   -1.93003767  [  1.008 amu]
        |    H    +0.04180807   +1.29426592   +2.36685627  [  1.008 amu]
        |    H    +0.99075663   +2.52152672   +1.52827161  [  1.008 amu]
        |    H    -0.75672401   +2.70756791   +1.65097267  [  1.008 amu]
        |    H    +2.64917846   +1.81258894   -0.27204008  [  1.008 amu]
        |    H    +4.45055983   +0.15969964   -0.37170777  [  1.008 amu]
        |    H    +1.76083568   -3.08779136   +0.35522292  [  1.008 amu]
        |    H    -0.10643720   -1.52505457   +0.44458892  [  1.008 amu]
        |    H    +4.03240179   -3.30756678   +0.03685629  [  1.008 amu]
        |    H    +3.60055163   +2.83497862   +0.74666034  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.748E+06  +1.382E+07  +1.679E+07  [ 1.102E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |   -1341.52     28.06     43.05     55.31     92.67    108.66
        |     112.82    163.34    178.56    201.10    239.45    247.28
        |     277.04    290.09    309.47    340.15    342.19    351.06
        |     362.00    375.41    399.20    427.79    431.80    436.46
        |     467.73    480.63    523.18    558.40    581.53    597.84
        |     655.80    663.24    674.85    740.03    764.56    786.46
        |     799.77    839.69    844.02    860.22    870.26    892.17
        |     907.68    944.32    961.95    982.89    983.39   1001.43
        |    1026.88   1040.60   1046.56   1077.36   1122.61   1144.67
        |    1154.85   1178.29   1188.19   1195.76   1205.39   1220.95
        |    1248.54   1284.21   1292.81   1315.78   1322.22   1336.54
        |    1340.28   1379.47   1384.14   1411.96   1435.10   1480.51
        |    1483.39   1494.86   1507.47   1519.43   1525.71   1545.60
        |    1573.42   1640.95   1666.47   1680.40   1696.14   3052.00
        |    3063.51   3129.09   3137.99   3140.88   3159.17   3178.42
        |    3182.94   3209.13   3213.81   3218.94   3221.84   3231.53
        |    3841.53   3915.66   3918.67
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.04      0.06      0.08      0.13      0.16
        |       0.16      0.23      0.26      0.29      0.34      0.35
        |       0.40      0.41      0.44      0.49      0.49      0.50
        |       0.52      0.54      0.57      0.61      0.62      0.62
        |       0.67      0.69      0.75      0.80      0.83      0.85
        |       0.94      0.95      0.96      1.06      1.09      1.12
        |       1.14      1.20      1.21      1.23      1.24      1.28
        |       1.30      1.35      1.38      1.41      1.41      1.43
        |       1.47      1.49      1.50      1.54      1.60      1.64
        |       1.65      1.68      1.70      1.71      1.72      1.75
        |       1.78      1.84      1.85      1.88      1.89      1.91
        |       1.92      1.97      1.98      2.02      2.05      2.12
        |       2.12      2.14      2.16      2.17      2.18      2.21
        |       2.25      2.35      2.38      2.40      2.42      4.36
        |       4.38      4.47      4.49      4.49      4.52      4.54
        |       4.55      4.59      4.59      4.60      4.61      4.62
        |       5.49      5.60      5.60
        | Vibrational zero-point energy:    +0.28289746 hartree  = 
        |                                       +177.52 kcal/mol = 
        |                                         +7.70 eV       = 
        |                                     +62088.82 cm^-1 
        | V0 + zero-point energy (V1)  :  -807.17680644 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 |  4.827E+06 | 6.509E-125 |  8.651E+05 |  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 | 3.458E-115 |  4.595E+15 |  2.333E-90 |  3.101E+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 |  -807.26483774 |  -807.22269238 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.TS_BPA_R06.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:40 |
                                                            | Elapsed time: 28.7 msecs |
                                                            ----------------------------
