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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)   : 13:23:42
  Python interpreter version: 3.10.12
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   -----------------------
    Analysis of STRUC: 4E 
   -----------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.4E.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       |     -882.15555570 |     -882.18084890 *
             ---------------------------------------------------
              * 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) = -882.18084890 hartree
          min(V1) = -881.89433900 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  179.79 |    260.10  |    1   |   C1  
          ------------------------------------------------------------------------
          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(16)O(4)
        | Number of atoms       : 35
        | Number of electrons   : 138
        | Vibrational DOFs      : 99
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -882.18084890 hartree
        | Total mass [root]     : 260.1048 amu
        | Total mass            : 260.1048 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -3.68957099   +0.59650369   +0.87343151  [ 12.000 amu]
        |    C    -2.50870184   +1.32051590   +0.83717718  [ 12.000 amu]
        |    C    -1.46625791   +0.97300012   -0.01427871  [ 12.000 amu]
        |    C    -1.65075951   -0.13719407   -0.83433732  [ 12.000 amu]
        |    C    -2.82158566   -0.87177057   -0.81036641  [ 12.000 amu]
        |    C    -3.85122722   -0.50545993   +0.04833206  [ 12.000 amu]
        |    C    -0.16004962   +1.76624923   -0.11105533  [ 12.000 amu]
        |    C    +0.00369283   +2.78051419   +1.03294009  [ 12.000 amu]
        |    O    -5.02237201   -1.18745387   +0.12176106  [ 15.995 amu]
        |    C    -0.17750803   +2.55236111   -1.42882317  [ 12.000 amu]
        |    C    +1.01104002   +0.78281459   -0.02863209  [ 12.000 amu]
        |    C    +2.02622992   +0.79299561   -0.88951997  [ 12.000 amu]
        |    C    +3.23103846   -0.09649955   -0.81206669  [ 12.000 amu]
        |    O    +2.92499130   -1.48902712   -0.82069025  [ 15.995 amu]
        |    C    +2.27420231   -2.11913767   +0.18406831  [ 12.000 amu]
        |    O    +2.30549687   -3.31865621   +0.21165757  [ 15.995 amu]
        |    C    +0.95665337   -0.15473949   +1.09603958  [ 12.000 amu]
        |    C    +1.52032318   -1.35705456   +1.20107877  [ 12.000 amu]
        |    O    +4.00916024   +0.25468555   +0.28741092  [ 15.995 amu]
        |    H    -5.00351596   -1.92915300   -0.48254361  [  1.008 amu]
        |    H    -2.93092070   -1.73645008   -1.45477063  [  1.008 amu]
        |    H    -0.85544428   -0.44729576   -1.50143569  [  1.008 amu]
        |    H    -2.41471884   +2.17125824   +1.49737853  [  1.008 amu]
        |    H    -4.49172247   +0.87577673   +1.54253379  [  1.008 amu]
        |    H    -1.06485315   +3.18427816   -1.45469146  [  1.008 amu]
        |    H    +0.69607266   +3.19931304   -1.52231398  [  1.008 amu]
        |    H    -0.21607899   +1.88891764   -2.29269203  [  1.008 amu]
        |    H    -0.05699426   +2.31805091   +2.01773973  [  1.008 amu]
        |    H    +0.97477039   +3.26751734   +0.94845190  [  1.008 amu]
        |    H    -0.76407878   +3.55250303   +0.97663279  [  1.008 amu]
        |    H    +2.03554725   +1.49379053   -1.71167657  [  1.008 amu]
        |    H    +3.80312051   +0.00483374   -1.73629660  [  1.008 amu]
        |    H    +1.32849311   -1.94990078   +2.08474223  [  1.008 amu]
        |    H    +0.32730893   +0.14899470   +1.92420840  [  1.008 amu]
        |    H    +4.83752602   -0.22537885   +0.24086250  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +5.223E+06  +1.332E+07  +1.633E+07  [ 1.136E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      30.56     38.51     40.86     74.83    113.71    150.06
        |     159.64    197.73    231.60    252.29    266.74    297.25
        |     301.93    336.98    342.84    346.87    351.58    377.99
        |     386.06    412.22    429.49    444.86    469.47    486.92
        |     514.01    543.66    570.41    585.97    599.84    647.11
        |     663.98    747.64    750.89    767.77    788.04    842.14
        |     843.13    857.18    862.71    868.34    886.29    924.36
        |     948.76    963.31    980.29    981.70   1000.06   1034.30
        |    1040.33   1042.41   1074.88   1097.64   1134.26   1146.65
        |    1168.24   1196.54   1207.72   1216.97   1222.07   1257.69
        |    1280.86   1288.62   1302.23   1317.41   1337.36   1376.59
        |    1378.52   1412.89   1430.34   1433.69   1454.23   1484.62
        |    1485.55   1495.72   1503.75   1518.43   1522.17   1571.50
        |    1666.05   1695.61   1714.45   1750.50   1822.01   3053.43
        |    3059.98   3077.27   3129.78   3135.20   3140.08   3141.20
        |    3180.26   3187.25   3198.42   3212.67   3222.20   3226.10
        |    3228.67   3892.55   3916.89
        | Vibrational zero-point energies [kcal/mol]:
        |       0.04      0.06      0.06      0.11      0.16      0.21
        |       0.23      0.28      0.33      0.36      0.38      0.42
        |       0.43      0.48      0.49      0.50      0.50      0.54
        |       0.55      0.59      0.61      0.64      0.67      0.70
        |       0.73      0.78      0.82      0.84      0.86      0.93
        |       0.95      1.07      1.07      1.10      1.13      1.20
        |       1.21      1.23      1.23      1.24      1.27      1.32
        |       1.36      1.38      1.40      1.40      1.43      1.48
        |       1.49      1.49      1.54      1.57      1.62      1.64
        |       1.67      1.71      1.73      1.74      1.75      1.80
        |       1.83      1.84      1.86      1.88      1.91      1.97
        |       1.97      2.02      2.04      2.05      2.08      2.12
        |       2.12      2.14      2.15      2.17      2.18      2.25
        |       2.38      2.42      2.45      2.50      2.60      4.37
        |       4.37      4.40      4.47      4.48      4.49      4.49
        |       4.55      4.56      4.57      4.59      4.61      4.61
        |       4.62      5.56      5.60
        | Vibrational zero-point energy:    +0.28650990 hartree  = 
        |                                       +179.79 kcal/mol = 
        |                                         +7.80 eV       = 
        |                                     +62881.65 cm^-1 
        | V0 + zero-point energy (V1)  :  -881.89433900 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  6.014E+02 |   4.059E+27 |  4.902E+06 | 1.177E-126 |  7.176E+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 | 3.470E-117 |  2.116E+15 |  2.342E-92 |  1.428E+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 |  -881.98163799 |  -881.93949263 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:42 |
                                                            | Elapsed time: 24.5 msecs |
                                                            ----------------------------
