Forcite
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Task             : Geometry Optimization
Version          : 2020
Build date       : Oct 18 2019
Host             : DESKTOP-VDGFM23
Threads          : Scalar
Operating system : Windows
Task started     : Tue Dec  5 17:27:08 2023

---- Geometry optimization parameters ----

Algorithm                       : Smart
Convergence tolerance:
  Energy                        : 0.001 kcal/mol
  Force                         : 0.5 kcal/mol/A
Maximum number of iterations    : 500
External pressure               : 0 GPa
Motion groups rigid             : NO
Optimize cell                   : NO

---- Energy parameters ----

Forcefield                      : COMPASS (Version 2.8)
Charges                         : Forcefield assigned
Electrostatic terms:
  Summation method              : Ewald
  Accuracy                      : 0.001 kcal/mol
  Buffer width                  : 0.5 A

van der Waals terms:
  Summation method              : Atom based
  Truncation method             : Cubic spline
  Cutoff distance               : 12.5 A
  Spline width                  : 1 A
  Long range correction         : YES
  Buffer width                  : 0.5 A


Energy contributors with missing parameters:
    Bond Stretch                : (al4z o2) 

Energy contributors using automatic parameters:
    Bond Stretch                : (o2 p) 
    Angle Bend                  : (al4z o2 p), (o2 p o2) 
    Torsion                     : (al4z o2 p o2) 

---- Initial structure ----

Total enthalpy                  : 10176.132726 kcal/mol
  External pressure term        : 0.000000 kcal/mol

Total energy                    :       10176.132726 kcal/mol

Contributions to total energy (kcal/mol):
  Valence energy (diag. terms)  :         682.877
    Bond                        :          35.525
    Angle                       :         626.614
    Torsion                     :          19.662
    Inversion                   :           1.075
  Valence energy (cross terms)  :          -1.921
    Stretch-Stretch             :          -1.306
    Stretch-Bend-Stretch        :          -0.615
    Stretch-Torsion-Stretch     :           0.000
    Separated-Stretch-Stretch   :           0.000
    Torsion-Stretch             :           0.000
    Bend-Bend                   :           0.000
    Torsion-Bend-Bend           :           0.000
    Bend-Torsion-Bend           :           0.000
  Non-bond energy               :        9495.178
    van der Waals               :       10166.788
    Long range correction       :          -1.783
    Electrostatic               :        -669.827
 
rms force  :  1.354E+03 kcal/mol/A     
max force  :  2.699E+03 kcal/mol/A
       
Cell parameters:    a:   9.421005 A    b:   9.421005 A    c:   9.421005 A   
                alpha:  94.200 deg  beta:  94.200 deg gamma:  94.200 deg

---- Final structure ----

Total enthalpy                  : -211.851854 kcal/mol
  External pressure term        : 0.000000 kcal/mol

Total energy                    :        -211.851854 kcal/mol

Contributions to total energy (kcal/mol):
  Valence energy (diag. terms)  :         240.450
    Bond                        :           4.245
    Angle                       :         210.856
    Torsion                     :          25.347
    Inversion                   :           0.003
  Valence energy (cross terms)  :           0.027
    Stretch-Stretch             :           0.021
    Stretch-Bend-Stretch        :           0.007
    Stretch-Torsion-Stretch     :           0.000
    Separated-Stretch-Stretch   :           0.000
    Torsion-Stretch             :           0.000
    Bend-Bend                   :           0.000
    Torsion-Bend-Bend           :           0.000
    Bend-Torsion-Bend           :           0.000
  Non-bond energy               :        -452.329
    van der Waals               :          57.970
    Long range correction       :          -1.783
    Electrostatic               :        -508.515
 
rms force  :  6.361E-02 kcal/mol/A     
max force  :  2.169E-01 kcal/mol/A
       
Cell parameters:    a:   9.421005 A    b:   9.421005 A    c:   9.421005 A   
                alpha:  94.200 deg  beta:  94.200 deg gamma:  94.200 deg



Task terminated               : Tue Dec  5 17:27:14 2023
Total CPU time used by Forcite: 5 seconds (4.67s)

Termination status : Normal
