Optimization of parameters, 21 optimization steps


starting with original Kimball parameters; C++ routine used

Nbr. of function evaluations:    55
#  1
     g3/6-311         Calc.       Difference     Values 
     -0.625889      -0.610106      0.015783    382.8     kcal/mol
      1.089400       0.990600     -0.098800      0.990600
      2.982031       3.133194      0.151162   -126.712098
     -0.648804      -0.767643     -0.118839     31.044894
  Sum Squares:         0.04698333
  Parameters determined:
  1.00900000  1.01100000  0.40440000  0.40400000
   ekin          vnn           vee           vne            vir
   40.4418350    14.7835337    31.0448943   -126.7120981    2.0000000
    P            Q            R
   0.2611508    1.1278072    1.3477466

Nbr. of function evaluations:   550
#  2
     g3/6-311         Calc.       Difference     Values 
     -0.625889      -0.711473     -0.085584    446.5     kcal/mol
      1.089400       1.010439     -0.078961      1.010439
      2.982031       3.102371      0.120339   -125.780039
     -0.648804      -0.744893     -0.096090     30.200355
  Sum Squares:         0.03727424
  Parameters determined:
  1.00830238  1.05328983  0.38748407  0.38724046
   ekin          vnn           vee           vne            vir
   40.5432007    14.4932817    30.2003550   -125.7800393    2.0000000
    P            Q            R
   0.2605556    1.1533955    1.3504376

Nbr. of function evaluations:   645
#  3
     g3/6-311         Calc.       Difference     Values 
     -0.625889      -0.617034      0.008855    387.2     kcal/mol
      1.089400       1.013292     -0.076108      1.013292
      2.982031       3.102483      0.120452   -125.491592
     -0.648804      -0.745179     -0.096376     30.141585
  Sum Squares:         0.02966777
  Parameters determined:
  1.00998939  1.05593325  0.38845653  0.38816603
   ekin          vnn           vee           vne            vir
   40.4487647    14.4524787    30.1415853   -125.4915920    2.0000000
    P            Q            R
   0.2610494    1.1567764    1.3505492

Nbr. of function evaluations:  5216
#  4
     g3/6-311         Calc.       Difference     Values 
     -0.625889      -0.699694     -0.073805    439.1     kcal/mol
      1.089400       1.036982     -0.052418      1.036982
      2.982031       3.068967      0.086936   -124.389588
     -0.648804      -0.720538     -0.071734     29.204433
  Sum Squares:         0.02089844
  Parameters determined:
  1.00965557  1.10566565  0.37016098  0.36990021
   ekin          vnn           vee           vne            vir
   40.5314220    14.1223103    29.2044327   -124.3895877    2.0000000
    P            Q            R
   0.2605189    1.1872388    1.3535490

Nbr. of function evaluations:  5775
#  5
     g3/6-311         Calc.       Difference     Values 
     -0.625889      -0.620212      0.005677    389.2     kcal/mol
      1.089400       1.039313     -0.050087      1.039313
      2.982031       3.069132      0.087101   -124.152367
     -0.648804      -0.720802     -0.071999     29.157848
  Sum Squares:         0.01531141
  Parameters determined:
  1.01116969  1.10782907  0.37088527  0.37061870
   ekin          vnn           vee           vne            vir
   40.4519416    14.0906359    29.1578482   -124.1523669    2.0000000
    P            Q            R
   0.2609508    1.1899868    1.3536185

Nbr. of function evaluations: 45774
#  6
     g3/6-311         Calc.       Difference     Values 
     -0.625889      -0.681982     -0.056093    428.0     kcal/mol
      1.089400       1.065759     -0.023641      1.065759
      2.982031       3.035107      0.053076   -122.963452
     -0.648804      -0.695938     -0.047135     28.195044
  Sum Squares:         0.00874407
  Parameters determined:
  1.01095501  1.16251044  0.35257873  0.35232715
   ekin          vnn           vee           vne            vir
   40.5137096    13.7409871    28.1950441   -122.9634517    2.0000000
    P            Q            R
   0.2604617    1.2239393    1.3567707

Nbr. of function evaluations: 49109
#  7
     g3/6-311         Calc.       Difference     Values 
     -0.625889      -0.622921      0.002968    390.9     kcal/mol
      1.089400       1.067497     -0.021903      1.067497
      2.982031       3.035243      0.053212   -122.789695
     -0.648804      -0.696132     -0.047329     28.161790
  Sum Squares:         0.00556003
  Parameters determined:
  1.01211804  1.16415934  0.35307883  0.35282629
   ekin          vnn           vee           vne            vir
   40.4546500    13.7186040    28.1617905   -122.7896950    2.0000000
    P            Q            R
   0.2607890    1.2259865    1.3568139

Nbr. of function evaluations: 314364
#  8
     g3/6-311         Calc.       Difference     Values 
     -0.625889      -0.653373     -0.027484    410.0     kcal/mol
      1.089400       1.089888      0.000488      1.089888
      2.982031       3.008947      0.026916   -121.817528
     -0.648804      -0.677053     -0.028249     27.410548
  Sum Squares:         0.00227809
  Parameters determined:
  1.01198665  1.20970989  0.33926376  0.33902131
   ekin          vnn           vee           vne            vir
   40.4851026    13.4367752    27.4105476   -121.8175277    2.0000000
    P            Q            R
   0.2604401    1.2546978    1.3593410

Nbr. of function evaluations: 325595
#  9
     g3/6-311         Calc.       Difference     Values 
     -0.625889      -0.626394     -0.000505    393.1     kcal/mol
      1.089400       1.090627      0.001227      1.090627
      2.982031       3.009046      0.027015   -121.740351
     -0.648804      -0.677156     -0.028352     27.396446
  Sum Squares:         0.00153540
  Parameters determined:
  1.01255784  1.21040206  0.33945788  0.33921522
   ekin          vnn           vee           vne            vir
   40.4581219    13.4276604    27.3964460   -121.7403510    2.0000000
    P            Q            R
   0.2605968    1.2555598    1.3593497

Nbr. of function evaluations: 325642
# 10
     g3/6-311         Calc.       Difference     Values 
     -0.625889      -0.626398     -0.000509    393.1     kcal/mol
      1.089400       1.090628      0.001228      1.090628
      2.982031       3.009046      0.027014   -121.740345
     -0.648804      -0.677155     -0.028352     27.396437
  Sum Squares:         0.00153536
  Parameters determined:
  1.01255762  1.21040265  0.33945769  0.33921541
   ekin          vnn           vee           vne            vir
   40.4581263    13.4276550    27.3964373   -121.7403454    2.0000000
    P            Q            R
   0.2605967    1.2555605    1.3593498

Nbr. of function evaluations: 325665
# 11
     g3/6-311         Calc.       Difference     Values 
     -0.625889      -0.626397     -0.000508    393.1     kcal/mol
      1.089400       1.090628      0.001228      1.090628
      2.982031       3.009046      0.027014   -121.740342
     -0.648804      -0.677155     -0.028352     27.396436
  Sum Squares:         0.00153536
  Parameters determined:
  1.01255765  1.21040271  0.33945770  0.33921540
   ekin          vnn           vee           vne            vir
   40.4581254    13.4276545    27.3964363   -121.7403418    2.0000000
    P            Q            R
   0.2605967    1.2555605    1.3593497

Nbr. of function evaluations: 336904
# 12
     g3/6-311         Calc.       Difference     Values 
     -0.625889      -0.626658     -0.000769    393.2     kcal/mol
      1.089400       1.109225      0.019825      1.109225
      2.982031       2.994325      0.012294   -121.145550
     -0.648804      -0.668001     -0.019197     27.026242
  Sum Squares:         0.00091328
  Parameters determined:
  1.00921263  1.23319071  0.33142759  0.34723691
   ekin          vnn           vee           vne            vir
   40.4583884    13.2025328    27.0262418   -121.1455505    2.0000000
    P            Q            R
   0.2596488    1.2797460    1.3616589

Nbr. of function evaluations: 530051
# 13
     g3/6-311         Calc.       Difference     Values 
     -0.625889      -0.625960     -0.000071    392.8     kcal/mol
      1.089400       1.090521      0.001121      1.090521
      2.982031       2.982185      0.000154   -120.652313
     -0.648804      -0.650259     -0.001455     26.307963
  Sum Squares:         0.00000340
  Parameters determined:
  1.03888501  1.23759898  0.28488353  0.29839275
   ekin          vnn           vee           vne            vir
   40.4576884    13.4289727    26.3079625   -120.6523127    2.0000000
    P            Q            R
   0.2646777    1.2533224    1.3575663

Nbr. of function evaluations: 563458
# 14
     g3/6-311         Calc.       Difference     Values 
     -0.625889      -0.625917     -0.000028    392.8     kcal/mol
      1.089400       1.089965      0.000565      1.089965
      2.982031       2.981979     -0.000053   -120.643835
     -0.648804      -0.649882     -0.001079     26.292716
  Sum Squares:         0.00000149
  Parameters determined:
  1.03945211  1.23862106  0.28488410  0.29588397
   ekin          vnn           vee           vne            vir
   40.4576462    13.4358268    26.2927160   -120.6438348    2.0000000
    P            Q            R
   0.2648082    1.2525462    1.3574511

Nbr. of function evaluations: 564341
# 15
     g3/6-311         Calc.       Difference     Values 
     -0.625889      -0.625911     -0.000022    392.8     kcal/mol
      1.089400       1.089956      0.000556      1.089956
      2.982031       2.981973     -0.000058   -120.643593
     -0.648804      -0.649874     -0.001071     26.292384
  Sum Squares:         0.00000146
  Parameters determined:
  1.03946622  1.23862278  0.28486268  0.29586161
   ekin          vnn           vee           vne            vir
   40.4576385    13.4359308    26.2923842   -120.6435934    2.0000000
    P            Q            R
   0.2648106    1.2525343    1.3574491

Nbr. of function evaluations: 564360
# 16
     g3/6-311         Calc.       Difference     Values 
     -0.625889      -0.625911     -0.000022    392.8     kcal/mol
      1.089400       1.089956      0.000556      1.089956
      2.982031       2.981973     -0.000058   -120.643593
     -0.648804      -0.649874     -0.001071     26.292384
  Sum Squares:         0.00000146
  Parameters determined:
  1.03946622  1.23862278  0.28486261  0.29586165
   ekin          vnn           vee           vne            vir
   40.4576385    13.4359308    26.2923837   -120.6435934    2.0000000
    P            Q            R
   0.2648106    1.2525343    1.3574491

Nbr. of function evaluations: 564375
# 17
     g3/6-311         Calc.       Difference     Values 
     -0.625889      -0.625911     -0.000022    392.8     kcal/mol
      1.089400       1.089956      0.000556      1.089956
      2.982031       2.981973     -0.000058   -120.643593
     -0.648804      -0.649874     -0.001071     26.292384
  Sum Squares:         0.00000146
  Parameters determined:
  1.03946622  1.23862278  0.28486261  0.29586165
   ekin          vnn           vee           vne            vir
   40.4576385    13.4359308    26.2923837   -120.6435934    2.0000000
    P            Q            R
   0.2648106    1.2525343    1.3574491

Nbr. of function evaluations: 564390
# 18
     g3/6-311         Calc.       Difference     Values 
     -0.625889      -0.625911     -0.000022    392.8     kcal/mol
      1.089400       1.089956      0.000556      1.089956
      2.982031       2.981973     -0.000058   -120.643593
     -0.648804      -0.649874     -0.001071     26.292384
  Sum Squares:         0.00000146
  Parameters determined:
  1.03946622  1.23862278  0.28486261  0.29586165
   ekin          vnn           vee           vne            vir
   40.4576385    13.4359308    26.2923837   -120.6435934    2.0000000
    P            Q            R
   0.2648106    1.2525343    1.3574491

Nbr. of function evaluations: 564409
# 19
     g3/6-311         Calc.       Difference     Values 
     -0.625889      -0.625911     -0.000022    392.8     kcal/mol
      1.089400       1.089956      0.000556      1.089956
      2.982031       2.981973     -0.000058   -120.643593
     -0.648804      -0.649874     -0.001071     26.292384
  Sum Squares:         0.00000146
  Parameters determined:
  1.03946622  1.23862278  0.28486261  0.29586164
   ekin          vnn           vee           vne            vir
   40.4576385    13.4359308    26.2923837   -120.6435934    2.0000000
    P            Q            R
   0.2648106    1.2525343    1.3574491

Nbr. of function evaluations: 564424
# 20
     g3/6-311         Calc.       Difference     Values 
     -0.625889      -0.625911     -0.000022    392.8     kcal/mol
      1.089400       1.089956      0.000556      1.089956
      2.982031       2.981973     -0.000058   -120.643593
     -0.648804      -0.649874     -0.001071     26.292384
  Sum Squares:         0.00000146
  Parameters determined:
  1.03946622  1.23862278  0.28486261  0.29586164
   ekin          vnn           vee           vne            vir
   40.4576385    13.4359308    26.2923837   -120.6435934    2.0000000
    P            Q            R
   0.2648106    1.2525343    1.3574491

Nbr. of function evaluations: 564443
# 21
     g3/6-311         Calc.       Difference     Values 
     -0.625889      -0.625911     -0.000022    392.8     kcal/mol
      1.089400       1.089956      0.000556      1.089956
      2.982031       2.981973     -0.000058   -120.643593
     -0.648804      -0.649874     -0.001071     26.292384
  Sum Squares:         0.00000146
  Parameters determined:
  1.03946623  1.23862278  0.28486261  0.29586164
   ekin          vnn           vee           vne            vir
   40.4576385    13.4359308    26.2923837   -120.6435934    2.0000000
    P            Q            R
   0.2648106    1.2525343    1.3574491

  Final Results of Optimization 
     g3/6-311         Calc.       Difference     Values 
     -0.625889      -0.625911     -0.000022    392.8     kcal/mol
      1.089400       1.089956      0.000556      1.089956
      2.982031       2.981973     -0.000058   -120.643593
     -0.648804      -0.649874     -0.001071     26.292384
  Sum Squares:         0.00000146
  Parameters determined:
  1.03946623  1.23862278  0.28486261  0.29586164
   ekin          vnn           vee           vne            vir
   40.4576385    13.4359308    26.2923837   -120.6435934    2.0000000
    P            Q            R
   0.2648106    1.2525343    1.3574491