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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_5B_R15 
   ------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_5B_R15.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) = -882.65746810 hartree
          min(V1) = -882.37138525 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  |  179.52 |    261.11  |    1   |   C1  |  -1738.00  
          -------------------------------------------------------------------------------------
          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(4)
        | Number of atoms       : 36
        | Number of electrons   : 139
        | Vibrational DOFs      : 102
        | Charge                : 0
        | Multiplicity          : 2
        | Electronic energy (V0): -882.65746810 hartree
        | Total mass [root]     : 261.1127 amu
        | Total mass            : 261.1127 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -1.47233488   -0.39148188   +1.19796077  [ 12.000 amu]
        |    C    -0.89864443   -1.06939776   +0.12564175  [ 12.000 amu]
        |    C    -1.66179217   -1.16210637   -1.03828010  [ 12.000 amu]
        |    C    -2.92361613   -0.60759928   -1.13702467  [ 12.000 amu]
        |    C    -3.46601941   +0.07364080   -0.05699520  [ 12.000 amu]
        |    C    -2.73235587   +0.17595787   +1.11640671  [ 12.000 amu]
        |    C    +0.51510686   -1.64046781   +0.20593635  [ 12.000 amu]
        |    C    +0.77037735   -2.31983229   +1.55816281  [ 12.000 amu]
        |    O    -4.70331543   +0.60726896   -0.20046915  [ 15.995 amu]
        |    C    +1.57260396   -0.44318121   -0.01047028  [ 12.000 amu]
        |    C    +1.61404171   +0.45765455   +1.19339347  [ 12.000 amu]
        |    C    +1.21028021   +1.72274488   +1.18063427  [ 12.000 amu]
        |    C    +0.68252043   +2.35680334   -0.04666807  [ 12.000 amu]
        |    C    +0.82153849   +1.57016438   -1.28803910  [ 12.000 amu]
        |    C    +1.24038568   +0.31053880   -1.26939686  [ 12.000 amu]
        |    O    +2.81882895   -1.08223191   -0.13037755  [ 15.995 amu]
        |    O    +0.20553699   +3.47096976   -0.03607960  [ 15.995 amu]
        |    C    +0.76432243   -2.70506244   -0.87159261  [ 12.000 amu]
        |    O    +4.40830277   +0.53155006   -0.41417438  [ 15.995 amu]
        |    H    -4.95061124   +1.07429372   +0.59741202  [  1.008 amu]
        |    H    -3.14250505   +0.70088619   +1.97128000  [  1.008 amu]
        |    H    -0.93373456   -0.28298921   +2.12762521  [  1.008 amu]
        |    H    -1.27180358   -1.67678168   -1.90411716  [  1.008 amu]
        |    H    -3.49716311   -0.69175223   -2.04961204  [  1.008 amu]
        |    H    +0.13134552   -3.19941796   +1.63653352  [  1.008 amu]
        |    H    +1.80855555   -2.64122880   +1.63076846  [  1.008 amu]
        |    H    +0.55272243   -1.68353856   +2.41225321  [  1.008 amu]
        |    H    +0.74700239   -2.31196981   -1.88590845  [  1.008 amu]
        |    H    +1.73559076   -3.16972387   -0.71910428  [  1.008 amu]
        |    H    -0.00273155   -3.47616736   -0.79892734  [  1.008 amu]
        |    H    +2.02702369   +0.01341942   +2.08971787  [  1.008 amu]
        |    H    +1.25091933   +2.34624797   +2.06450255  [  1.008 amu]
        |    H    +0.56520560   +2.07590283   -2.20940779  [  1.008 amu]
        |    H    +1.35554543   -0.24175831   -2.19339455  [  1.008 amu]
        |    H    +3.59442290   -0.40455659   -0.49184375  [  1.008 amu]
        |    H    +3.90714782   +1.30166567   -0.11708084  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +5.687E+06  +1.072E+07  +1.344E+07  [ 8.191E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |   -1738.00     26.77     33.32     50.63     62.73     81.51
        |     116.84    159.86    174.62    197.05    214.61    216.66
        |     243.23    249.66    282.54    300.51    338.51    355.38
        |     359.64    363.99    386.91    421.44    431.68    459.36
        |     464.99    469.22    473.63    500.10    508.30    564.56
        |     569.79    597.07    633.62    664.10    719.99    747.49
        |     768.94    777.80    790.45    793.40    835.78    859.84
        |     868.73    886.51    933.67    946.35    954.47    964.70
        |     978.02    998.71   1026.85   1039.70   1042.08   1051.78
        |    1092.46   1112.68   1129.37   1140.84   1144.26   1187.22
        |    1189.10   1206.16   1212.54   1225.48   1263.92   1293.77
        |    1312.22   1325.24   1336.86   1376.39   1412.13   1416.83
        |    1422.12   1436.17   1484.86   1492.37   1492.64   1504.45
        |    1513.30   1529.69   1575.89   1663.18   1694.20   1699.58
        |    1736.86   1796.70   3069.04   3072.92   3142.76   3147.35
        |    3157.32   3160.77   3185.98   3198.20   3198.81   3215.45
        |    3218.21   3221.69   3232.44   3235.22   3825.38   3916.77
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.04      0.05      0.07      0.09      0.12
        |       0.17      0.23      0.25      0.28      0.31      0.31
        |       0.35      0.36      0.40      0.43      0.48      0.51
        |       0.51      0.52      0.55      0.60      0.62      0.66
        |       0.66      0.67      0.68      0.71      0.73      0.81
        |       0.81      0.85      0.91      0.95      1.03      1.07
        |       1.10      1.11      1.13      1.13      1.19      1.23
        |       1.24      1.27      1.33      1.35      1.36      1.38
        |       1.40      1.43      1.47      1.49      1.49      1.50
        |       1.56      1.59      1.61      1.63      1.64      1.70
        |       1.70      1.72      1.73      1.75      1.81      1.85
        |       1.88      1.89      1.91      1.97      2.02      2.03
        |       2.03      2.05      2.12      2.13      2.13      2.15
        |       2.16      2.19      2.25      2.38      2.42      2.43
        |       2.48      2.57      4.39      4.39      4.49      4.50
        |       4.51      4.52      4.55      4.57      4.57      4.60
        |       4.60      4.61      4.62      4.62      5.47      5.60
        | Vibrational zero-point energy:    +0.28608285 hartree  = 
        |                                       +179.52 kcal/mol = 
        |                                         +7.78 eV       = 
        |                                     +62787.93 cm^-1 
        | V0 + zero-point energy (V1)  :  -882.37138525 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  6.049E+02 |   4.082E+27 |  4.163E+06 | 1.022E-125 |  3.966E+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 | 5.149E-116 |  1.997E+16 |  3.475E-91 |  1.348E+41 
        | ---------------------------------------------------------------
        |            |          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 |  -882.46080395 |  -882.41865859 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.TS_5B_R15.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:40 |
                                                            | Elapsed time: 30.5 msecs |
                                                            ----------------------------
