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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)   : 13:23:39
  Python interpreter version: 3.10.12
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   ------------------------
    Analysis of STRUC: R10 
   ------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.R10.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) = -806.25910540 hartree
          min(V1) = -805.99077216 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  168.38 |    243.10  |    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(15)O(3)
        | Number of atoms       : 33
        | Number of electrons   : 129
        | Vibrational DOFs      : 93
        | Charge                : 0
        | Multiplicity          : 2
        | Electronic energy (V0): -806.25910540 hartree
        | Total mass [root]     : 243.1021 amu
        | Total mass            : 243.1021 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +1.46902395   -0.29165733   +0.88571585  [ 12.000 amu]
        |    C    +1.22008780   +0.67699014   -0.09596036  [ 12.000 amu]
        |    C    +2.19264628   +0.80835461   -1.09174645  [ 12.000 amu]
        |    C    +3.30397849   +0.01706605   -1.07631497  [ 12.000 amu]
        |    C    +3.56963577   -0.94116896   -0.13343252  [ 12.000 amu]
        |    C    +2.61319270   -1.08326642   +0.86929776  [ 12.000 amu]
        |    C    -0.04852599   +1.53517562   -0.06277942  [ 12.000 amu]
        |    C    +0.00261313   +2.44427558   +1.17610008  [ 12.000 amu]
        |    O    +4.69932036   -1.68556549   -0.19765774  [ 15.995 amu]
        |    C    -1.28506472   +0.62924893   -0.08668120  [ 12.000 amu]
        |    C    -1.36356777   -0.39774522   -1.02122485  [ 12.000 amu]
        |    C    -2.47913474   -1.21149683   -1.11659475  [ 12.000 amu]
        |    C    -3.55782631   -1.00979007   -0.26551044  [ 12.000 amu]
        |    C    -3.50134218   +0.00847543   +0.67269760  [ 12.000 amu]
        |    C    -2.37597181   +0.81252079   +0.75405024  [ 12.000 amu]
        |    O    -4.68047567   -1.77759999   -0.30754875  [ 15.995 amu]
        |    C    -0.14368158   +2.45378567   -1.29238054  [ 12.000 amu]
        |    O    +0.55074310   -0.44780726   +1.87601250  [ 15.995 amu]
        |    H    -4.59355997   -2.43340308   -0.99859150  [  1.008 amu]
        |    H    -2.50798948   -2.00664740   -1.85333824  [  1.008 amu]
        |    H    -0.52848245   -0.57859645   -1.68700010  [  1.008 amu]
        |    H    -2.35909239   +1.58940556   +1.50510203  [  1.008 amu]
        |    H    -4.34109022   +0.16002136   +1.33708839  [  1.008 amu]
        |    H    -1.07773289   +3.01301453   -1.24309234  [  1.008 amu]
        |    H    +0.67725943   +3.17248349   -1.32006139  [  1.008 amu]
        |    H    -0.14765407   +1.88866560   -2.22457424  [  1.008 amu]
        |    H    -0.02120675   +1.87263284   +2.10084292  [  1.008 amu]
        |    H    +0.92439153   +3.02607708   +1.15533290  [  1.008 amu]
        |    H    -0.83117378   +3.14767716   +1.17776560  [  1.008 amu]
        |    H    +2.06506760   +1.53431451   -1.88253931  [  1.008 amu]
        |    H    +2.76190171   -1.82017974   +1.65405496  [  1.008 amu]
        |    H    +4.72229503   -2.29945969   +0.53596491  [  1.008 amu]
        |    H    +0.78876943   -1.19057965   +2.42892750  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.219E+06  +1.284E+07  +1.416E+07  [ 7.669E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      39.65     45.24     54.00    105.02    154.45    195.77
        |     230.02    236.97    268.30    270.92    287.10    299.68
        |     318.43    323.68    337.20    343.96    359.45    363.51
        |     394.48    421.89    428.71    456.09    465.82    529.15
        |     536.16    546.69    571.19    602.78    647.06    655.55
        |     664.21    735.43    756.37    763.73    787.68    831.23
        |     835.94    859.52    865.01    901.87    948.87    960.47
        |     974.25    987.68    994.95   1036.23   1042.15   1101.81
        |    1131.68   1140.82   1166.69   1185.08   1201.53   1204.01
        |    1210.76   1234.47   1256.47   1276.10   1300.33   1310.06
        |    1332.95   1347.33   1364.59   1369.31   1406.37   1426.94
        |    1455.43   1483.44   1499.83   1501.61   1515.35   1528.18
        |    1544.10   1568.56   1620.26   1667.16   1695.14   1697.32
        |    3049.43   3059.51   3124.47   3128.51   3136.28   3151.52
        |    3164.56   3175.46   3197.77   3210.65   3215.49   3227.33
        |    3919.42   3920.52   3925.50
        | Vibrational zero-point energies [kcal/mol]:
        |       0.06      0.06      0.08      0.15      0.22      0.28
        |       0.33      0.34      0.38      0.39      0.41      0.43
        |       0.46      0.46      0.48      0.49      0.51      0.52
        |       0.56      0.60      0.61      0.65      0.67      0.76
        |       0.77      0.78      0.82      0.86      0.93      0.94
        |       0.95      1.05      1.08      1.09      1.13      1.19
        |       1.20      1.23      1.24      1.29      1.36      1.37
        |       1.39      1.41      1.42      1.48      1.49      1.58
        |       1.62      1.63      1.67      1.69      1.72      1.72
        |       1.73      1.76      1.80      1.82      1.86      1.87
        |       1.91      1.93      1.95      1.96      2.01      2.04
        |       2.08      2.12      2.14      2.15      2.17      2.18
        |       2.21      2.24      2.32      2.38      2.42      2.43
        |       4.36      4.37      4.47      4.47      4.48      4.51
        |       4.52      4.54      4.57      4.59      4.60      4.61
        |       5.60      5.60      5.61
        | Vibrational zero-point energy:    +0.26833324 hartree  = 
        |                                       +168.38 kcal/mol = 
        |                                         +7.30 eV       = 
        |                                     +58892.34 cm^-1 
        | V0 + zero-point energy (V1)  :  -805.99077216 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  5.434E+02 |   3.667E+27 |  4.028E+06 | 4.197E-119 |  1.115E+05 |  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 | 1.838E-109 |  4.883E+14 |  1.240E-84 |  3.295E+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 |  -806.07668680 |  -806.03454144 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.R10.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:39 |
                                                            | Elapsed time: 26.1 msecs |
                                                            ----------------------------
