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Minimum point optimization (MIN)

Minimum point optimization (MIN)

In GRRM17 program, you can perform a geometry optimization (Opt) calculation by specifying the job type "MIN".

An input file for formaldehyde is:

MIN/MP2/6-31G
 
0 1
C         -0.079213112255          0.000038936045         -0.592031587948
O          0.018800714554         -0.000018308130          0.717081381477
H          0.322739833191          0.909186505065         -0.947006485140
H          0.322739833191         -0.909359858691         -0.946723086445
 

An optimized structure will be printed at the bottom of xxx.log file as:

OPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTO
 
# ITR. 0
C         -0.079213112255          0.000038936045         -0.592031587948
O          0.018800714554         -0.000018308130          0.717081381477
H          0.322739833191          0.909186505065         -0.947006485140
H          0.322739833191         -0.909359858691         -0.946723086445
           Item                    Value                Threshold
           ENERGY       -113.986490193212
           Spin(**2)       0.000000000000
           LAMDA          -0.469874685286
           TRUST RADII     0.100000000000
           STEP RADII      0.099999995786
  Maximum  Force           0.161996999793          0.000060000000
  RMS      Force           0.105355486497          0.000040000000
  Maximum  Displacement    0.062733332102          0.000300000000
  RMS      Displacement    0.024937724496          0.000200000000
NORMAL MODE EIGENVALUE : N_MODE = 6
  0.112128152   0.148500706   0.163927233   0.552670438   0.960569250
  1.149334007
 
# ITR. 1
C         -0.016479780153          0.000011502594         -0.558016135180
O         -0.003051182070         -0.000000092897          0.718489226657
H          0.302298623029          0.923813352738         -0.964711501391
H          0.302299607874         -0.923977488146         -0.964441368142
           Item                    Value                Threshold
           ENERGY       -114.004796659276
           Spin(**2)       0.000000000000
           LAMDA          -0.055295426470
           TRUST RADII     0.299999987359
           STEP RADII      0.299999895796
  Maximum  Force           0.142948454244          0.000060000000
  RMS      Force           0.080392239536          0.000040000000
  Maximum  Displacement    0.178708331501          0.000300000000
  RMS      Displacement    0.071468310769          0.000200000000
NORMAL MODE EIGENVALUE : N_MODE = 6
  0.119443587   0.152767987   0.164588068   0.549426101   1.052915758
  1.150154940
 

 
# ITR. 6
C          0.150405589487         -0.000040314513         -0.465472500561
O         -0.069793373869          0.000073930297          0.772913555489
H          0.252217041524          0.934005189892         -1.038148268692
H          0.252238011539         -0.934191531387         -1.037972564295
           Item                    Value                Threshold
           ENERGY       -114.028691241253
           Spin(**2)       0.000000000000
           LAMDA           0.000000091778
           TRUST RADII     0.010000000000
           STEP RADII      0.000037812061
  Maximum  Force           0.000053926345          0.000060000000
  RMS      Force           0.000023050664          0.000040000000
  Maximum  Displacement    0.000018139980          0.000333788614
  RMS      Displacement    0.000009692509          0.000222525743
NORMAL MODE EIGENVALUE : N_MODE = 6
  0.143441036   0.149458429   0.185366995   0.391423870   1.115482473
  1.289382104
 
=========================================================================
Optimized structure, SYMMETRY = C2v 
C          0.150405589487         -0.000040314513         -0.465472500561
O         -0.069793373869          0.000073930297          0.772913555489
H          0.252217041524          0.934005189892         -1.038148268692
H          0.252238011539         -0.934191531387         -1.037972564295
ENERGY    = -114.028691241253
Spin(**2) =    0.000000000000
GRADIENT VECTOR
  -0.000006213546
   0.000000099500
   0.000023457676
   0.000003416357
   0.000000022424
  -0.000015583456
   0.000001389206
  -0.000002744885
  -0.000003883892
   0.000001407983
   0.000002622961
  -0.000003990329
 
Stationary point was found
OPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTOPTO

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Updated At:Feb. 13, 2018, 6:19 p.m.

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