Forcite
-------
Task             : Geometry Optimization
Version          : 2020
Build date       : Oct 18 2019
Host             : DESKTOP-VDGFM23
Threads          : Scalar
Operating system : Windows
Task started     : Tue Dec  5 17:32:38 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                      : cvff (Version 2.4)
Charges                         : Charge using QEq
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:
    Inversion                   : (oz az ho sz), (oz ho sz az), (oz sz az ho) 

Energy contributors using automatic parameters:
    Bond Stretch                : (oz p) 
    Angle Bend                  : (p o az), (o az o), (oz az o), (oz p o), (oz p oz), 
                                : (p oz az) 
    Torsion                     : (p o az o), (az oz p o), (p o az oz), (az oz p oz) 

---- Initial structure ----

Total enthalpy                  : -2133.588259 kcal/mol
  External pressure term        : 0.000000 kcal/mol

Total energy                    :       -2133.588259 kcal/mol

Contributions to total energy (kcal/mol):
  Valence energy (diag. terms)  :         445.588
    Bond                        :         218.117
    Angle                       :         183.171
    Torsion                     :          44.300
    Inversion                   :           0.000
  Valence energy (cross terms)  :          24.804
    Stretch-Stretch             :          24.118
    Stretch-Bend-Stretch        :           0.686
    Bend-Bend                   :           0.000
    Torsion-Bend-Bend           :           0.000
  Non-bond energy               :       -2603.981
    van der Waals               :         -42.154
    Long range correction       :          -1.184
    Electrostatic               :       -2560.643
 
rms force  :  9.321E+01 kcal/mol/A     
max force  :  2.018E+02 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                  : -2487.870198 kcal/mol
  External pressure term        : 0.000000 kcal/mol

Total energy                    :       -2487.870198 kcal/mol

Contributions to total energy (kcal/mol):
  Valence energy (diag. terms)  :         142.322
    Bond                        :           5.796
    Angle                       :         100.166
    Torsion                     :          36.360
    Inversion                   :           0.000
  Valence energy (cross terms)  :           0.839
    Stretch-Stretch             :           0.299
    Stretch-Bend-Stretch        :           0.541
    Bend-Bend                   :           0.000
    Torsion-Bend-Bend           :           0.000
  Non-bond energy               :       -2631.031
    van der Waals               :         -41.362
    Long range correction       :          -1.184
    Electrostatic               :       -2588.486
 
rms force  :  6.537E-02 kcal/mol/A     
max force  :  3.714E-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 17:32:42 2023
Total CPU time used by Forcite: 3 seconds (2.52s)

Termination status : Normal
