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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: R07 
   ------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.R07.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       |     -731.02880050 |     -731.04503530 *
             ---------------------------------------------------
              * 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) = -731.04503530 hartree
          min(V1) = -730.78100074 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  165.68 |    227.11  |    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(15)O(2)
        | Number of atoms       : 32
        | Number of electrons   : 121
        | Vibrational DOFs      : 90
        | Charge                : 0
        | Multiplicity          : 2
        | Electronic energy (V0): -731.04503530 hartree
        | Total mass [root]     : 227.1072 amu
        | Total mass            : 227.1072 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    -1.30047582   +0.40481245   +0.25151785  [ 12.000 amu]
        |    C    -2.27910970   +0.13433734   +1.19567321  [ 12.000 amu]
        |    C    -3.31166260   -0.75926170   +0.93623560  [ 12.000 amu]
        |    C    -3.38186591   -1.40247534   -0.28801267  [ 12.000 amu]
        |    C    -2.40941796   -1.14806734   -1.24891333  [ 12.000 amu]
        |    C    -1.39079923   -0.25992090   -0.97289980  [ 12.000 amu]
        |    H    -2.25519625   +0.61632261   +2.16278013  [  1.008 amu]
        |    H    -4.06015267   -0.95249318   +1.69642074  [  1.008 amu]
        |    O    -4.36431498   -2.28679101   -0.60281317  [ 15.995 amu]
        |    H    -2.46308107   -1.65837022   -2.20073667  [  1.008 amu]
        |    H    -0.63186928   -0.08766119   -1.72626724  [  1.008 amu]
        |    C    -0.16784057   +1.40970249   +0.47778880  [ 12.000 amu]
        |    C    +1.17164078   +0.74510965   +0.14793104  [ 12.000 amu]
        |    C    -0.44202584   +2.63393925   -0.40911466  [ 12.000 amu]
        |    C    -0.09981849   +1.89519887   +1.93372792  [ 12.000 amu]
        |    C    +2.12586483   +1.30972857   -0.68486570  [ 12.000 amu]
        |    C    +3.35080893   +0.69489895   -0.93016377  [ 12.000 amu]
        |    C    +3.66538228   -0.52240083   -0.33832179  [ 12.000 amu]
        |    C    +2.69329169   -1.05225809   +0.48080518  [ 12.000 amu]
        |    C    +1.48536275   -0.48890416   +0.74219960  [ 12.000 amu]
        |    H    +1.93114891   +2.25452630   -1.17142300  [  1.008 amu]
        |    H    +4.06661683   +1.17056233   -1.59293110  [  1.008 amu]
        |    O    +4.83508495   -1.17990898   -0.53025221  [ 15.995 amu]
        |    H    +0.76443689   -0.98284002   +1.38338001  [  1.008 amu]
        |    H    +0.29398445   +3.42138585   -0.23966183  [  1.008 amu]
        |    H    -0.43695133   +2.37576230   -1.46809371  [  1.008 amu]
        |    H    -1.42555322   +3.03816332   -0.16978174  [  1.008 amu]
        |    H    +0.75070757   +2.56659943   +2.05125949  [  1.008 amu]
        |    H    -1.00089866   +2.44422497   +2.21135221  [  1.008 amu]
        |    H    +0.03071328   +1.06764954   +2.63115463  [  1.008 amu]
        |    H    +5.38920310   -0.67429910   -1.12469238  [  1.008 amu]
        |    H    -4.96367084   -2.37887575   +0.13728066  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +3.742E+06  +1.236E+07  +1.406E+07  [ 6.504E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      37.85     40.29     53.11    102.60    160.05    193.78
        |     232.57    272.84    279.30    315.64    330.89    339.32
        |     343.28    347.18    357.85    389.28    415.24    424.65
        |     429.21    437.19    485.69    506.33    548.41    574.79
        |     601.38    652.77    658.43    663.83    717.83    761.93
        |     781.82    828.34    835.21    854.72    864.50    869.93
        |     902.75    946.48    959.71    964.74    971.84   1004.80
        |    1020.05   1035.30   1043.00   1116.36   1140.12   1142.85
        |    1152.92   1184.94   1194.75   1204.18   1221.68   1255.82
        |    1276.08   1312.86   1315.13   1317.80   1340.05   1346.20
        |    1378.82   1407.89   1430.05   1452.37   1482.66   1495.17
        |    1504.77   1518.10   1519.77   1535.59   1574.87   1602.88
        |    1666.19   1691.99   1695.73   3050.48   3054.20   3126.41
        |    3129.59   3136.74   3137.67   3167.68   3179.73   3184.59
        |    3192.83   3220.58   3222.82   3225.98   3914.72   3918.50
        | Vibrational zero-point energies [kcal/mol]:
        |       0.05      0.06      0.08      0.15      0.23      0.28
        |       0.33      0.39      0.40      0.45      0.47      0.49
        |       0.49      0.50      0.51      0.56      0.59      0.61
        |       0.61      0.62      0.69      0.72      0.78      0.82
        |       0.86      0.93      0.94      0.95      1.03      1.09
        |       1.12      1.18      1.19      1.22      1.24      1.24
        |       1.29      1.35      1.37      1.38      1.39      1.44
        |       1.46      1.48      1.49      1.60      1.63      1.63
        |       1.65      1.69      1.71      1.72      1.75      1.80
        |       1.82      1.88      1.88      1.88      1.92      1.92
        |       1.97      2.01      2.04      2.08      2.12      2.14
        |       2.15      2.17      2.17      2.20      2.25      2.29
        |       2.38      2.42      2.42      4.36      4.37      4.47
        |       4.47      4.48      4.49      4.53      4.55      4.55
        |       4.56      4.60      4.61      4.61      5.60      5.60
        | Vibrational zero-point energy:    +0.26403456 hartree  = 
        |                                       +165.68 kcal/mol = 
        |                                         +7.18 eV       = 
        |                                     +57948.89 cm^-1 
        | V0 + zero-point energy (V1)  :  -730.78100074 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  4.907E+02 |   3.311E+27 |  3.709E+06 | 1.938E-117 |  5.428E+04 |  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 | 7.055E-108 |  1.976E+14 |  4.761E-83 |  1.333E+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 |  -730.86606102 |  -730.82391566 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:42 |
                                                            | Elapsed time: 21.1 msecs |
                                                            ----------------------------
