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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_4A_5B 
   -----------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_4A_5B.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) = -883.29555030 hartree
          min(V1) = -882.99399810 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  |  189.23 |    262.12  |    1   |   C1  |  -1827.66  
          -------------------------------------------------------------------------------------
          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(18)O(4)
        | Number of atoms       : 37
        | Number of electrons   : 140
        | Vibrational DOFs      : 105
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -883.29555030 hartree
        | Total mass [root]     : 262.1205 amu
        | Total mass            : 262.1205 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -1.77640827   +0.40465566   -1.23152148  [ 12.000 amu]
        |    C    -1.94962367   -0.40973033   +0.02353129  [ 12.000 amu]
        |    C    -1.71016354   +0.42307115   +1.25357696  [ 12.000 amu]
        |    C    -1.17079495   +1.63243891   +1.23318542  [ 12.000 amu]
        |    C    -0.80088398   +2.31255139   -0.03321203  [ 12.000 amu]
        |    C    -1.25514663   +1.62207134   -1.26248550  [ 12.000 amu]
        |    C    -1.00983582   -1.68371176   +0.01694745  [ 12.000 amu]
        |    C    -1.31973725   -2.55416978   +1.24559455  [ 12.000 amu]
        |    O    +0.95149070   +2.24189717   -0.14470398  [ 15.995 amu]
        |    C    +0.45675494   -1.23924964   +0.01292363  [ 12.000 amu]
        |    C    +1.16195244   -1.03987703   -1.17398733  [ 12.000 amu]
        |    C    +2.48212699   -0.63294084   -1.19056963  [ 12.000 amu]
        |    C    +3.15065197   -0.40284131   +0.00227408  [ 12.000 amu]
        |    C    +2.47339776   -0.58106324   +1.20119520  [ 12.000 amu]
        |    C    +1.14946038   -0.99723306   +1.19520634  [ 12.000 amu]
        |    O    +4.44778737   -0.01046331   -0.06013864  [ 15.995 amu]
        |    C    -1.33265565   -2.55087828   -1.20947054  [ 12.000 amu]
        |    O    -0.73109692   +3.62142798   -0.02336458  [ 15.995 amu]
        |    H    +4.79989457   +0.09122367   +0.82375309  [  1.008 amu]
        |    H    +3.00469194   -0.48376043   -2.12491270  [  1.008 amu]
        |    H    +0.67703352   -1.20076152   -2.12522820  [  1.008 amu]
        |    H    +0.66253228   -1.13186436   +2.14980341  [  1.008 amu]
        |    H    +2.98168294   -0.41616718   +2.14478727  [  1.008 amu]
        |    H    -0.69031360   -3.43173473   -1.20824946  [  1.008 amu]
        |    H    -2.36959614   -2.87765200   -1.16948047  [  1.008 amu]
        |    H    -1.18574475   -2.03799982   -2.15686290  [  1.008 amu]
        |    H    -2.35144805   -2.89668001   +1.20844612  [  1.008 amu]
        |    H    -1.18038140   -2.03885779   +2.19315418  [  1.008 amu]
        |    H    -0.66357993   -3.42476543   +1.24431619  [  1.008 amu]
        |    H    -2.03152251   -0.01751585   +2.18880858  [  1.008 amu]
        |    H    -1.02929574   +2.21585094   +2.13420600  [  1.008 amu]
        |    H    -1.15397402   +2.18469014   -2.18066826  [  1.008 amu]
        |    H    -2.13411579   -0.05858320   -2.14209329  [  1.008 amu]
        |    H    +1.38200341   +1.79124109   +0.58997490  [  1.008 amu]
        |    H    +0.49502772   +3.33243143   +0.00861731  [  1.008 amu]
        |    O    -3.28535419   -0.91301847   +0.06418722  [ 15.995 amu]
        |    H    -3.88367481   -0.16587791   +0.03423341  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +6.450E+06  +8.772E+06  +1.219E+07  [ 6.900E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |   -1827.66     45.69     61.24     65.12     84.78    142.32
        |     149.24    207.70    211.88    224.13    240.62    257.90
        |     285.83    298.01    320.77    323.49    330.29    347.85
        |     361.84    372.50    395.92    404.07    428.92    442.83
        |     452.72    479.21    499.76    503.53    530.23    550.84
        |     567.06    595.90    626.72    663.86    694.32    708.53
        |     755.54    766.45    773.34    793.52    834.27    837.56
        |     858.45    869.14    903.98    927.16    948.02    959.20
        |     970.42    985.22    999.40   1022.90   1037.43   1040.84
        |    1046.57   1095.13   1104.23   1140.74   1145.29   1187.19
        |    1204.41   1204.74   1213.14   1223.84   1240.57   1277.63
        |    1281.90   1322.84   1328.35   1330.77   1337.41   1377.30
        |    1383.54   1408.33   1421.09   1430.25   1481.80   1484.82
        |    1490.65   1503.12   1509.18   1530.57   1575.54   1662.88
        |    1695.07   1716.61   1762.57   1995.08   3069.53   3073.31
        |    3143.63   3146.84   3157.44   3161.42   3177.85   3193.46
        |    3199.03   3214.08   3219.20   3223.62   3230.12   3236.95
        |    3828.31   3902.99   3916.74
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.07      0.09      0.09      0.12      0.20
        |       0.21      0.30      0.30      0.32      0.34      0.37
        |       0.41      0.43      0.46      0.46      0.47      0.50
        |       0.52      0.53      0.57      0.58      0.61      0.63
        |       0.65      0.69      0.71      0.72      0.76      0.79
        |       0.81      0.85      0.90      0.95      0.99      1.01
        |       1.08      1.10      1.11      1.13      1.19      1.20
        |       1.23      1.24      1.29      1.33      1.36      1.37
        |       1.39      1.41      1.43      1.46      1.48      1.49
        |       1.50      1.57      1.58      1.63      1.64      1.70
        |       1.72      1.72      1.73      1.75      1.77      1.83
        |       1.83      1.89      1.90      1.90      1.91      1.97
        |       1.98      2.01      2.03      2.04      2.12      2.12
        |       2.13      2.15      2.16      2.19      2.25      2.38
        |       2.42      2.45      2.52      2.85      4.39      4.39
        |       4.49      4.50      4.51      4.52      4.54      4.57
        |       4.57      4.59      4.60      4.61      4.62      4.63
        |       5.47      5.58      5.60
        | Vibrational zero-point energy:    +0.30155220 hartree  = 
        |                                       +189.23 kcal/mol = 
        |                                         +8.21 eV       = 
        |                                     +66183.06 cm^-1 
        | V0 + zero-point energy (V1)  :  -882.99399810 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  6.084E+02 |   4.106E+27 |  3.820E+06 | 4.651E-134 |  2.353E+05 |  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 | 1.081E-124 |  5.470E+14 | 7.296E-100 |  3.691E+39 
        | ---------------------------------------------------------------
        |            |          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 |  -883.08001988 |  -883.03787452 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.TS_4A_5B.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:40 |
                                                            | Elapsed time: 32.7 msecs |
                                                            ----------------------------
