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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)   : 13:23:40
  Python interpreter version: 3.10.12
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   --------------------------------
    Analysis of STRUC: TS_4A_4B_w1 
   --------------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_4A_4B_w1.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) = -959.74895760 hartree
          min(V1) = -959.41932407 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  |  206.85 |    280.13  |    1   |   C1  |   -268.98  
          -------------------------------------------------------------------------------------
          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(20)O(5)
        | Number of atoms       : 40
        | Number of electrons   : 150
        | Vibrational DOFs      : 114
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -959.74895760 hartree
        | Total mass [root]     : 280.1310 amu
        | Total mass            : 280.1310 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +0.86342009   +0.02567319   -1.20019826  [ 12.000 amu]
        |    C    +0.71886537   +0.77155661   +0.03860529  [ 12.000 amu]
        |    C    +1.23956341   +0.16215202   +1.25079721  [ 12.000 amu]
        |    C    +1.90460904   -0.99458946   +1.20934624  [ 12.000 amu]
        |    C    +2.27317969   -1.71209658   -0.06325787  [ 12.000 amu]
        |    C    +1.53657825   -1.12643086   -1.23974494  [ 12.000 amu]
        |    C    -0.47527860   +1.73290462   +0.14973006  [ 12.000 amu]
        |    C    -0.48111870   +2.52827901   +1.46220473  [ 12.000 amu]
        |    O    +1.89714701   -3.07933827   +0.06642214  [ 15.995 amu]
        |    C    -1.69476713   +0.79245347   +0.08125811  [ 12.000 amu]
        |    C    -2.50909969   +0.71863543   -1.04247487  [ 12.000 amu]
        |    C    -3.58915382   -0.14759224   -1.10183352  [ 12.000 amu]
        |    C    -3.87459599   -0.97715212   -0.02765690  [ 12.000 amu]
        |    C    -3.06779617   -0.92853284   +1.10186368  [ 12.000 amu]
        |    C    -1.99870746   -0.05736207   +1.14562794  [ 12.000 amu]
        |    O    -4.91478416   -1.84481451   -0.02334495  [ 15.995 amu]
        |    C    -0.50041739   +2.76792389   -0.98341200  [ 12.000 amu]
        |    O    +3.59449427   -1.57681790   -0.26561327  [ 15.995 amu]
        |    H    -5.38030266   -1.80046049   -0.85831575  [  1.008 amu]
        |    H    -4.20784990   -0.17552602   -1.99128133  [  1.008 amu]
        |    H    -2.31703674   +1.34271236   -1.90293588  [  1.008 amu]
        |    H    -1.38092560   -0.05993218   +2.03236439  [  1.008 amu]
        |    H    -3.28555692   -1.58277881   +1.93432137  [  1.008 amu]
        |    H    +0.25848783   +3.52662156   -0.80432385  [  1.008 amu]
        |    H    -0.33880290   +2.34574705   -1.97357632  [  1.008 amu]
        |    H    -1.46622294   +3.27141137   -0.99194025  [  1.008 amu]
        |    H    -0.61997126   +1.90727144   +2.34289170  [  1.008 amu]
        |    H    +0.45119996   +3.08132183   +1.57128558  [  1.008 amu]
        |    H    -1.30642631   +3.23938297   +1.43790496  [  1.008 amu]
        |    H    +1.10714794   +0.68901493   +2.18328345  [  1.008 amu]
        |    H    +2.30545800   -1.44138645   +2.11084955  [  1.008 amu]
        |    H    +1.64495772   -1.67970545   -2.16408485  [  1.008 amu]
        |    H    +0.39682047   +0.41798656   -2.09248223  [  1.008 amu]
        |    H    +2.73198690   -3.53921318   -0.05465242  [  1.008 amu]
        |    H    +4.06939438   -0.19379632   -0.23417397  [  1.008 amu]
        |    O    +2.16746434   +2.11977971   -0.17428159  [ 15.995 amu]
        |    H    +2.14138829   +2.42788941   -1.08244154  [  1.008 amu]
        |    O    +4.32421405   +0.81429497   -0.18332798  [ 15.995 amu]
        |    H    +4.92097177   +0.90611557   +0.55669878  [  1.008 amu]
        |    H    +3.04961289   +1.58797175   -0.10956697  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +6.171E+06  +1.413E+07  +1.741E+07  [ 1.518E+21]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |    -268.98     33.05     40.25     56.62     73.31    110.80
        |     130.81    159.36    177.68    221.99    226.33    227.02
        |     234.63    258.10    271.75    281.71    304.51    321.69
        |     332.13    340.16    360.48    373.33    392.20    420.68
        |     424.92    432.04    434.66    449.03    476.64    480.67
        |     508.34    525.09    528.42    556.45    588.07    594.65
        |     614.69    660.54    664.03    695.20    740.04    750.33
        |     762.38    774.76    790.10    834.63    836.14    862.52
        |     871.70    936.18    955.09    973.36    975.69   1004.67
        |    1020.39   1032.27   1035.67   1041.09   1054.05   1092.66
        |    1111.34   1126.06   1137.41   1152.73   1155.96   1192.93
        |    1207.03   1213.88   1230.67   1243.00   1255.15   1284.65
        |    1317.31   1330.10   1336.01   1351.97   1355.17   1385.53
        |    1417.67   1430.72   1438.12   1465.00   1486.39   1508.86
        |    1510.42   1533.95   1540.05   1576.81   1633.32   1664.49
        |    1669.06   1693.81   1709.10   1723.32   2220.32   2618.57
        |    3071.12   3076.63   3144.02   3149.33   3158.42   3165.30
        |    3183.93   3203.48   3205.18   3215.52   3223.70   3230.17
        |    3231.69   3236.86   3865.40   3901.91   3916.96   3960.09
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.05      0.06      0.08      0.10      0.16
        |       0.19      0.23      0.25      0.32      0.32      0.32
        |       0.34      0.37      0.39      0.40      0.44      0.46
        |       0.47      0.49      0.52      0.53      0.56      0.60
        |       0.61      0.62      0.62      0.64      0.68      0.69
        |       0.73      0.75      0.76      0.80      0.84      0.85
        |       0.88      0.94      0.95      0.99      1.06      1.07
        |       1.09      1.11      1.13      1.19      1.20      1.23
        |       1.25      1.34      1.37      1.39      1.39      1.44
        |       1.46      1.48      1.48      1.49      1.51      1.56
        |       1.59      1.61      1.63      1.65      1.65      1.71
        |       1.73      1.74      1.76      1.78      1.79      1.84
        |       1.88      1.90      1.91      1.93      1.94      1.98
        |       2.03      2.05      2.06      2.09      2.12      2.16
        |       2.16      2.19      2.20      2.25      2.33      2.38
        |       2.39      2.42      2.44      2.46      3.17      3.74
        |       4.39      4.40      4.49      4.50      4.52      4.53
        |       4.55      4.58      4.58      4.60      4.61      4.62
        |       4.62      4.63      5.53      5.58      5.60      5.66
        | Vibrational zero-point energy:    +0.32963353 hartree  = 
        |                                       +206.85 kcal/mol = 
        |                                         +8.97 eV       = 
        |                                     +72346.20 cm^-1 
        | V0 + zero-point energy (V1)  :  -959.41932407 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  6.722E+02 |   4.536E+27 |  5.667E+06 | 7.698E-146 |  3.214E+06 |  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 | 2.933E-136 |  1.224E+16 | 1.979E-111 |  8.262E+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 |  -959.50828062 |  -959.46613526 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
        | file 5-MOLDEN/sp.TS_4A_4B_w1.001.molden was generated
   
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:40 |
                                                            | Elapsed time: 37.9 msecs |
                                                            ----------------------------
