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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)   : 13:23:38
  Python interpreter version: 3.10.12
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   -----------------------
    Analysis of STRUC: 3C 
   -----------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.3C.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) = -882.18843350 hartree
          min(V1) = -881.90206499 hartree
       
          Relative energies (in kcal/mol):
          ------------------------------------------------------------------------
           name | V0-min(V0) | V1-min(V1) |   ZPE   | mass (amu) | weight |  PGS  
          ------------------------------------------------------------------------
            001 |     0.000  |     0.000  |  179.70 |    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): -882.18843350 hartree
        | Total mass [root]     : 260.1048 amu
        | Total mass            : 260.1048 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +1.27581614   -0.14936091   +0.78013722  [ 12.000 amu]
        |    C    +1.03141364   +0.81272311   -0.20652766  [ 12.000 amu]
        |    C    +1.99360386   +0.93279255   -1.20299138  [ 12.000 amu]
        |    C    +3.13520263   +0.14708953   -1.26085029  [ 12.000 amu]
        |    C    +3.35427490   -0.80143736   -0.27907405  [ 12.000 amu]
        |    C    -0.24000555   +1.66532199   -0.16219555  [ 12.000 amu]
        |    C    -0.18927014   +2.56260455   +1.08524160  [ 12.000 amu]
        |    O    +4.45399744   -1.58871588   -0.31436696  [ 15.995 amu]
        |    C    -1.47225861   +0.75341465   -0.18668667  [ 12.000 amu]
        |    C    -1.54354059   -0.27718344   -1.11790598  [ 12.000 amu]
        |    C    -2.65514227   -1.09624017   -1.21360285  [ 12.000 amu]
        |    C    -3.73713778   -0.89659302   -0.36624734  [ 12.000 amu]
        |    C    -3.68811194   +0.12521035   +0.56843974  [ 12.000 amu]
        |    C    -2.56656262   +0.93455607   +0.65016475  [ 12.000 amu]
        |    O    -4.85609067   -1.66988887   -0.40881105  [ 15.995 amu]
        |    C    -0.34535841   +2.59387774   -1.38312738  [ 12.000 amu]
        |    O    +0.39199520   -0.34252452   +1.78689333  [ 15.995 amu]
        |    H    -4.76178377   -2.33074978   -1.09403166  [  1.008 amu]
        |    H    -2.67796775   -1.89458826   -1.94708387  [  1.008 amu]
        |    H    -0.70538236   -0.45620878   -1.78028183  [  1.008 amu]
        |    H    -2.55523925   +1.71433414   +1.39840584  [  1.008 amu]
        |    H    -4.53023512   +0.27479697   +1.23026683  [  1.008 amu]
        |    H    -1.27981771   +3.15155259   -1.32237743  [  1.008 amu]
        |    H    +0.47508374   +3.31308102   -1.41118205  [  1.008 amu]
        |    H    -0.35524982   +2.03627332   -2.31966971  [  1.008 amu]
        |    H    -0.20956604   +1.98170511   +2.00468563  [  1.008 amu]
        |    H    +0.73076495   +3.14748717   +1.06782357  [  1.008 amu]
        |    H    -1.02486698   +3.26372313   +1.09707283  [  1.008 amu]
        |    H    +1.84971543   +1.66024030   -1.98797540  [  1.008 amu]
        |    H    +3.85112046   +0.25822496   -2.06242506  [  1.008 amu]
        |    H    +4.36104962   -2.25737751   +0.36892063  [  1.008 amu]
        |    H    +0.64022047   -1.14876949   +2.24663686  [  1.008 amu]
        |    C    +2.42823866   -0.92449534   +0.74758950  [ 12.000 amu]
        |    O    +2.62046688   -1.89337288   +1.72663727  [ 15.995 amu]
        |    H    +3.08987163   -1.50473147   +2.46740533  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.975E+06  +1.398E+07  +1.547E+07  [ 1.076E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |      37.19     44.73     46.08    100.25    153.93    173.44
        |     188.19    217.11    232.28    269.58    274.89    295.31
        |     303.38    306.42    323.30    338.49    342.28    351.37
        |     362.28    402.23    425.43    428.82    468.27    492.46
        |     508.80    520.59    540.28    555.68    575.94    586.60
        |     612.73    651.91    662.47    668.07    735.18    759.64
        |     778.88    789.33    836.48    838.16    858.12    864.66
        |     907.96    959.79    964.36    975.01    982.22    995.20
        |    1035.69   1042.43   1082.45   1122.92   1146.59   1157.31
        |    1182.42   1194.66   1204.34   1216.05   1230.35   1233.04
        |    1270.16   1277.63   1301.17   1311.72   1320.31   1336.28
        |    1376.59   1384.14   1398.87   1405.72   1426.71   1483.95
        |    1496.76   1500.15   1511.36   1518.26   1528.94   1566.99
        |    1571.51   1668.30   1677.86   1695.57   1697.55   3048.51
        |    3057.74   3123.16   3127.37   3135.62   3158.37   3174.66
        |    3197.98   3209.78   3221.21   3226.55   3237.22   3852.13
        |    3860.11   3869.23   3921.09
        | Vibrational zero-point energies [kcal/mol]:
        |       0.05      0.06      0.07      0.14      0.22      0.25
        |       0.27      0.31      0.33      0.39      0.39      0.42
        |       0.43      0.44      0.46      0.48      0.49      0.50
        |       0.52      0.58      0.61      0.61      0.67      0.70
        |       0.73      0.74      0.77      0.79      0.82      0.84
        |       0.88      0.93      0.95      0.96      1.05      1.09
        |       1.11      1.13      1.20      1.20      1.23      1.24
        |       1.30      1.37      1.38      1.39      1.40      1.42
        |       1.48      1.49      1.55      1.61      1.64      1.65
        |       1.69      1.71      1.72      1.74      1.76      1.76
        |       1.82      1.83      1.86      1.88      1.89      1.91
        |       1.97      1.98      2.00      2.01      2.04      2.12
        |       2.14      2.14      2.16      2.17      2.19      2.24
        |       2.25      2.38      2.40      2.42      2.43      4.36
        |       4.37      4.46      4.47      4.48      4.52      4.54
        |       4.57      4.59      4.60      4.61      4.63      5.51
        |       5.52      5.53      5.61
        | Vibrational zero-point energy:    +0.28636851 hartree  = 
        |                                       +179.70 kcal/mol = 
        |                                         +7.79 eV       = 
        |                                     +62850.62 cm^-1 
        | V0 + zero-point energy (V1)  :  -881.90206499 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 |  4.771E+06 | 5.733E-127 |  3.010E+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 | 1.645E-117 |  8.636E+14 |  1.110E-92 |  5.828E+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 |  -881.98851794 |  -881.94637258 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.3C.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:38 |
                                                            | Elapsed time: 28.4 msecs |
                                                            ----------------------------
