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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)   : 13:23:43
  Python interpreter version: 3.10.12
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   -----------------------------
    Analysis of STRUC: TS_4C_4D 
   -----------------------------
   
       Pilgrim output file: 3-PLG_OUTPUT/pfn.TS_4C_4D.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       |     -806.82562090 |     -806.84232540 *
             ---------------------------------------------------
              * 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) = -806.84232540 hartree
          min(V1) = -806.56700714 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  |  172.76 |    244.11  |    1   |   C1  |  -1700.65  
          -------------------------------------------------------------------------------------
          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(3)
        | Number of atoms       : 34
        | Number of electrons   : 130
        | Vibrational DOFs      : 96
        | Charge                : 0
        | Multiplicity          : 1
        | Electronic energy (V0): -806.84232540 hartree
        | Total mass [root]     : 244.1099 amu
        | Total mass            : 244.1099 amu
        | Point group symmetry  : C1
        | Rotational sym num    : 1
        | Cartesian coordinates (Angstrom):
        |    C    +2.10997371   +1.11166997   -0.67791931  [ 12.000 amu]
        |    C    +1.03395527   +0.87886191   +0.10005136  [ 12.000 amu]
        |    C    +1.06366135   -0.07851334   +1.19925324  [ 12.000 amu]
        |    C    +1.77050469   -1.19477827   +1.27514680  [ 12.000 amu]
        |    C    +3.68363951   -0.74152178   -0.21096331  [ 12.000 amu]
        |    C    +3.41788343   +0.50035947   -0.62779455  [ 12.000 amu]
        |    C    -0.27248137   +1.67335388   -0.02841603  [ 12.000 amu]
        |    C    -0.35663772   +2.66307360   +1.14516057  [ 12.000 amu]
        |    O    +4.62652407   -1.55751143   -0.02686506  [ 15.995 amu]
        |    C    -1.44487649   +0.68706173   -0.04369231  [ 12.000 amu]
        |    C    -2.57384597   +0.82990433   +0.74908199  [ 12.000 amu]
        |    C    -3.63025113   -0.06994043   +0.67704382  [ 12.000 amu]
        |    C    -3.57307769   -1.13930083   -0.20141493  [ 12.000 amu]
        |    C    -2.44995256   -1.30295520   -1.00429075  [ 12.000 amu]
        |    C    -1.40971943   -0.40086640   -0.91772893  [ 12.000 amu]
        |    O    -4.57132921   -2.05389789   -0.31746138  [ 15.995 amu]
        |    C    -0.34006437   +2.49426698   -1.32461716  [ 12.000 amu]
        |    O    +2.52420561   -1.64635686   +0.18083405  [ 15.995 amu]
        |    H    -5.28363036   -1.83087450   +0.28114018  [  1.008 amu]
        |    H    -4.49862820   +0.06711204   +1.31161448  [  1.008 amu]
        |    H    -2.65374649   +1.65154308   +1.44694074  [  1.008 amu]
        |    H    -0.53484388   -0.55090183   -1.53880784  [  1.008 amu]
        |    H    -2.40617905   -2.14240747   -1.68453283  [  1.008 amu]
        |    H    -0.20423469   +1.86727829   -2.20561409  [  1.008 amu]
        |    H    -1.31955279   +2.96686038   -1.39768081  [  1.008 amu]
        |    H    +0.41209664   +3.28430371   -1.33993749  [  1.008 amu]
        |    H    +0.52318998   +3.30575618   +1.13666892  [  1.008 amu]
        |    H    -1.23759099   +3.30055993   +1.05906721  [  1.008 amu]
        |    H    -0.39903707   +2.16411789   +2.11349191  [  1.008 amu]
        |    H    +0.43979677   +0.12359443   +2.06135480  [  1.008 amu]
        |    H    +1.80141675   -1.86398982   +2.12070875  [  1.008 amu]
        |    H    +4.26789078   +1.05533281   -0.99855377  [  1.008 amu]
        |    H    +2.02844033   +1.89991429   -1.41515263  [  1.008 amu]
        |    H    +3.50629295   -2.23106007   +0.34737510  [  1.008 amu]
        | Moments and product of inertia (au):
        |         +4.415E+06  +1.287E+07  +1.523E+07  [ 8.651E+20]
        | Vibrational frequencies [1/cm] (scaled by 1.000):
        |   -1700.65     35.42     40.42     51.90     96.39    137.94
        |     177.32    212.42    239.09    261.20    265.61    294.41
        |     308.78    330.83    346.86    347.82    359.31    378.02
        |     402.59    419.61    429.90    469.93    494.40    535.20
        |     568.29    581.72    612.34    649.83    663.01    664.93
        |     711.79    757.87    764.15    774.73    779.75    816.31
        |     835.79    861.83    871.27    903.99    936.09    946.01
        |     958.51    962.27    971.15   1007.48   1011.73   1030.79
        |    1041.50   1076.09   1098.27   1136.21   1144.72   1185.81
        |    1197.96   1203.02   1219.74   1227.71   1256.82   1278.04
        |    1283.02   1317.14   1338.16   1375.19   1376.92   1403.15
        |    1410.72   1429.67   1447.11   1482.12   1493.99   1500.34
        |    1514.81   1521.02   1573.12   1664.10   1667.81   1694.91
        |    1743.98   1826.16   2200.87   3051.92   3056.28   3126.37
        |    3129.31   3137.26   3138.79   3179.76   3191.83   3196.44
        |    3197.70   3220.57   3222.61   3223.52   3253.27   3917.90
        | Vibrational zero-point energies [kcal/mol]:
        |       0.00      0.05      0.06      0.07      0.14      0.20
        |       0.25      0.30      0.34      0.37      0.38      0.42
        |       0.44      0.47      0.50      0.50      0.51      0.54
        |       0.58      0.60      0.61      0.67      0.71      0.77
        |       0.81      0.83      0.88      0.93      0.95      0.95
        |       1.02      1.08      1.09      1.11      1.11      1.17
        |       1.19      1.23      1.25      1.29      1.34      1.35
        |       1.37      1.38      1.39      1.44      1.45      1.47
        |       1.49      1.54      1.57      1.62      1.64      1.70
        |       1.71      1.72      1.74      1.76      1.80      1.83
        |       1.83      1.88      1.91      1.97      1.97      2.01
        |       2.02      2.04      2.07      2.12      2.14      2.14
        |       2.17      2.17      2.25      2.38      2.38      2.42
        |       2.49      2.61      3.15      4.36      4.37      4.47
        |       4.47      4.48      4.49      4.55      4.56      4.57
        |       4.57      4.60      4.61      4.61      4.65      5.60
        | Vibrational zero-point energy:    +0.27531826 hartree  = 
        |                                       +172.76 kcal/mol = 
        |                                         +7.49 eV       = 
        |                                     +60425.37 cm^-1 
        | V0 + zero-point energy (V1)  :  -806.56700714 hartree
        | 
        | Partition functions (pfns):
        | ------------------------------------------------------------------------------------------
        |    T (K)   |  Qtr (au)  | Qtr (cm^-3) |    Qrot    |  Qvib [V0] |  Qvib [V1] |     Qel    
        | ------------------------------------------------------------------------------------------
        |     298.15 |  5.468E+02 |   3.690E+27 |  4.278E+06 | 2.918E-122 |  1.266E+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 | 6.826E-113 |  2.962E+14 |  4.606E-88 |  1.999E+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 |  -806.65244958 |  -806.61030422 
        | -------------------------------------------
        |   v : volume per molecule
        |   p0: 1bar
        | 
   
   
                                                            ----------------------------
                                                            | Current date: 2025-07-22 |
                                                            | Current time:   13:23:43 |
                                                            | Elapsed time: 23.4 msecs |
                                                            ----------------------------
