 input  file name : crest_rotamers_1.xyz
 output file name : crest_rotamers_2.xyz
********************************************************************************
 number of atoms                  :         3
 number of points on xyz file     :         4
 # fragment in coord              :         1
 # bonds in reference structure   :         2
 number of reliable points        :         4
********************************************************************************
 sorting energy window (EWIN)  :    3.0000 / kcal/mol
 reference state Etot          :   -5.070544E+00
Info for CREGEN sorting:
  RTHR (RMSD threshold)        :   0.12500 Å
  ETHR (energy threshold)      :  7.97E-05 Ha
  BTHR (rot. threshold)        :      1.00 %
Allocating RMSD work cache ... done.
Running CREGEN checks      ... Discarding duplicates      ... done.
 number of doubles removed by rot/RMSD :         3 ( 75.00%)
 number of unique structures remaining :         1 ( 25.00%)
 number of unique conformers identified:         1 (100.00% of 1)
********************************************************************************
               ΔE         Etot       weight  conf.weight conformer      
     id  kcal/mol      hartree         p(i)     p(group)     group degen origin
    ---- -------- ------------ ------------ ------------ --------- ----- ------
       1   0.0000    -5.070544      1.00000      1.00000         1     1
********************************************************************************
Statistics for *THIS* ensemble:
-----------------------------------
 Number of groups & total                :  1, 1
 Temperature used for populations        :     298.15 K
 Energy of lowest structure              :   -5.070544E+00
 Ensemble average energy (kcal/mol)      :      0.00000000
 Ensemble entropy (cal/mol K)            :     -0.00000000
 Ensemble free energy (kcal/mol)         :      0.00000000
 Population of lowest strucure           :    100.000 %
 Highest population & group              :    100.000 %, 1
 Accum.population of lowest 10 groups    :    100.000 %
 50% accum.population for groups         :      1 - 1
 95% accum.population for groups         :      1 - 1
********************************************************************************
Number of unique conformers for further calculation: 1
List of relative energies (kcal/mol) saved as "crest.energies"
Full ensemble file written to:    crest_rotamers_2.xyz
Unique-structure file written to: crest_conformers.xyz
