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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)   : 13:23:43
  Python interpreter version: 3.10.12
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   ------------------------------
    Analysis of STRUC: TS_4B_R08 
   ------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_4B_R08.dlevel.txt
   
       keyword --dlevel activated: applying High-Level energies to this STRUC
   
           * Low-level (LL) and high-level (HL) energies (in hartree):
   
             ---------------------------------------------------
              conformer |     LL energy     |     HL energy     
             ---------------------------------------------------
              001       |     -882.63622680 |     -882.65675390 *
             ---------------------------------------------------
              * conformer for which the HL energy was found
   
       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) = -882.65675390 hartree
          min(V1) = -882.36993193 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  |  179.98 |    261.11  |    1   |   C1  |  -1118.13  
          -------------------------------------------------------------------------------------
          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): -882.65675390 hartree
        | Total mass [root]     : 261.1127 amu
        | Total mass            : 261.1127 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +0.88746591   +0.07888986   +0.98335004  [ 12.000 amu]
        |    C    +0.53368991   +1.09559487   -0.00224696  [ 12.000 amu]
        |    C    +1.45150691   +1.49866086   -0.89603996  [ 12.000 amu]
        |    C    +2.75849691   +0.84784186   -1.00310496  [ 12.000 amu]
        |    C    +3.11380691   -0.17927114   +0.02779604  [ 12.000 amu]
        |    C    +2.09681891   -0.48245414   +1.04571504  [ 12.000 amu]
        |    C    -0.85872909   +1.70982887   +0.11596104  [ 12.000 amu]
        |    C    -0.91499709   +2.50234887   +1.43193104  [ 12.000 amu]
        |    O    +4.41690991   -0.28679014   +0.36855404  [ 15.995 amu]
        |    C    -1.88783909   +0.57623287   +0.06918304  [ 12.000 amu]
        |    C    -1.79583609   -0.38879214   -0.93058496  [ 12.000 amu]
        |    C    -2.72125809   -1.41047613   -1.04021696  [ 12.000 amu]
        |    C    -3.77538409   -1.49098813   -0.13821996  [ 12.000 amu]
        |    C    -3.88490709   -0.54266913   +0.86646804  [ 12.000 amu]
        |    C    -2.94820809   +0.47410086   +0.96242104  [ 12.000 amu]
        |    O    -4.71358109   -2.47143413   -0.19217396  [ 15.995 amu]
        |    C    -1.16932009   +2.68156186   -1.03051996  [ 12.000 amu]
        |    O    +2.79359491   -0.54835413   -1.29725196  [ 15.995 amu]
        |    H    -4.52286009   -3.06068013   -0.92150696  [  1.008 amu]
        |    H    -2.61870309   -2.15085113   -1.82542096  [  1.008 amu]
        |    H    -0.97264009   -0.35287514   -1.63367696  [  1.008 amu]
        |    H    -3.06122209   +1.19483286   +1.76004904  [  1.008 amu]
        |    H    -4.70387009   -0.61144114   +1.56917104  [  1.008 amu]
        |    H    -2.19360609   +3.04002086   -0.93045096  [  1.008 amu]
        |    H    -0.50747209   +3.54890186   -1.00950096  [  1.008 amu]
        |    H    -1.07867409   +2.19696486   -2.00256296  [  1.008 amu]
        |    H    -0.78499709   +1.86504587   +2.30623204  [  1.008 amu]
        |    H    -0.12102609   +3.24900487   +1.43852804  [  1.008 amu]
        |    H    -1.86601909   +3.02633387   +1.53084104  [  1.008 amu]
        |    H    +1.26489791   +2.33419387   -1.55555396  [  1.008 amu]
        |    H    +3.57149091   +1.39785987   -1.46318596  [  1.008 amu]
        |    H    +2.37170491   -1.16374014   +1.84010504  [  1.008 amu]
        |    H    +0.14185691   -0.18767314   +1.72098504  [  1.008 amu]
        |    H    +4.64450391   -1.24198614   +0.73477804  [  1.008 amu]
        |    O    +4.69942491   -2.57110014   +0.69159804  [ 15.995 amu]
        |    H    +4.75248591   -2.79639213   -0.24560796  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +5.281E+06  +1.593E+07  +1.854E+07  [ 1.559E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |   -1118.13     31.58     32.62     40.75     53.90     82.76
        |     105.11    151.20    183.94    196.18    216.65    238.04
        |     268.25    296.73    300.00    323.75    341.57    346.95
        |     347.46    368.34    410.61    428.80    435.53    446.40
        |     479.64    492.30    501.09    540.63    568.74    584.61
        |     643.82    663.53    667.45    700.07    737.82    761.51
        |     773.94    786.81    795.50    840.92    847.86    860.35
        |     866.56    880.12    915.64    946.98    961.61    979.63
        |     998.68   1010.69   1021.74   1031.04   1040.87   1055.43
        |    1081.00   1095.74   1135.19   1142.66   1154.11   1190.25
        |    1205.59   1214.02   1227.67   1268.92   1274.52   1279.03
        |    1313.87   1314.71   1336.50   1372.87   1379.73   1407.70
        |    1414.19   1431.15   1473.31   1484.09   1494.52   1505.55
        |    1519.26   1520.30   1569.76   1641.95   1665.71   1694.97
        |    1713.34   1738.21   3051.34   3058.30   3127.16   3133.25
        |    3138.64   3140.94   3172.70   3179.13   3200.20   3200.33
        |    3209.86   3219.60   3223.48   3225.86   3837.83   3918.60
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.05      0.05      0.06      0.08      0.12
        |       0.15      0.22      0.26      0.28      0.31      0.34
        |       0.38      0.42      0.43      0.46      0.49      0.50
        |       0.50      0.53      0.59      0.61      0.62      0.64
        |       0.69      0.70      0.72      0.77      0.81      0.84
        |       0.92      0.95      0.95      1.00      1.05      1.09
        |       1.11      1.12      1.14      1.20      1.21      1.23
        |       1.24      1.26      1.31      1.35      1.37      1.40
        |       1.43      1.44      1.46      1.47      1.49      1.51
        |       1.55      1.57      1.62      1.63      1.65      1.70
        |       1.72      1.74      1.76      1.81      1.82      1.83
        |       1.88      1.88      1.91      1.96      1.97      2.01
        |       2.02      2.05      2.11      2.12      2.14      2.15
        |       2.17      2.17      2.24      2.35      2.38      2.42
        |       2.45      2.48      4.36      4.37      4.47      4.48
        |       4.49      4.49      4.54      4.54      4.57      4.58
        |       4.59      4.60      4.61      4.61      5.49      5.60
        | Vibrational zero-point energy:    +0.28682197 hartree  = 
        |                                       +179.98 kcal/mol = 
        |                                         +7.80 eV       = 
        |                                     +62950.15 cm^-1 
        | V0 + zero-point energy (V1)  :  -882.36993193 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 |  5.743E+06 | 4.092E-126 |  3.472E+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 | 2.843E-116 |  2.413E+16 |  1.919E-91 |  1.628E+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 |  -882.45952896 |  -882.41738360 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:43 |
                                                            | Elapsed time: 25.8 msecs |
                                                            ----------------------------
