Optimization of parameters, 9 optimization steps
Nbr. of function evaluations: 15
1
g3/6-311 Calc. Difference Values
-0.625889 -0.625726 0.000163 392.6 kcal/mol
1.089400 1.082912 -0.006488 1.082912
2.982031 2.977495 -0.004536 -120.461864
-0.648804 -0.643234 0.005569 26.023630
Sum Squares: 0.00009371
Parameters determined:
1.05518000 1.21738000 0.24406000 0.30450000
etot ekin vnn vee vne vir
-40.4574546 40.4574546 13.5233245 26.0236301 -120.4618639 2.0000000
P Q R
0.2667688 1.2425497 1.3558488
Nbr. of function evaluations: 15
2
g3/6-311 Calc. Difference Values
-0.625889 -0.625726 0.000163 392.6 kcal/mol
1.089400 1.082912 -0.006488 1.082912
2.982031 2.977495 -0.004536 -120.461864
-0.648804 -0.643234 0.005569 26.023630
Sum Squares: 0.00009371
Parameters determined:
1.05518000 1.21738000 0.24406000 0.30450000
etot ekin vnn vee vne vir
-40.4574546 40.4574546 13.5233245 26.0236301 -120.4618639 2.0000000
P Q R
0.2667688 1.2425497 1.3558488
Nbr. of function evaluations: 15
3
g3/6-311 Calc. Difference Values
-0.625889 -0.625398 0.000491 392.4 kcal/mol
1.089400 1.082914 -0.006486 1.082914
2.982031 2.977509 -0.004522 -120.461472
-0.648804 -0.643247 0.005557 26.023911
Sum Squares: 0.00009364
Parameters determined:
1.05518000 1.21738000 0.24408917 0.30450000
etot ekin vnn vee vne vir
-40.4571266 40.4571266 13.5233075 26.0239110 -120.4614718 2.0000000
P Q R
0.2667700 1.2425508 1.3558484
Nbr. of function evaluations: 15
4
g3/6-311 Calc. Difference Values
-0.625889 -0.625804 0.000085 392.7 kcal/mol
1.089400 1.082880 -0.006520 1.082880
2.982031 2.977524 -0.004507 -120.463289
-0.648804 -0.643255 0.005549 26.024493
Sum Squares: 0.00009362
Parameters determined:
1.05518000 1.21732971 0.24407908 0.30450000
etot ekin vnn vee vne vir
-40.4575332 40.4575332 13.5237294 26.0244928 -120.4632887 2.0000000
P Q R
0.2667692 1.2425081 1.3558452
Nbr. of function evaluations: 27
5
g3/6-311 Calc. Difference Values
-0.625889 -0.625459 0.000430 392.5 kcal/mol
1.089400 1.082899 -0.006501 1.082899
2.982031 2.977523 -0.004508 -120.462206
-0.648804 -0.643256 0.005547 26.024339
Sum Squares: 0.00009354
Parameters determined:
1.05518000 1.21734709 0.24408954 0.30451305
etot ekin vnn vee vne vir
-40.4571883 40.4571883 13.5234901 26.0243389 -120.4622056 2.0000000
P Q R
0.2667699 1.2425322 1.3558469
Nbr. of function evaluations: 37647
6
g3/6-311 Calc. Difference Values
-0.625889 -0.625772 0.000117 392.7 kcal/mol
1.089400 1.087481 -0.001919 1.087481
2.982031 2.980791 -0.001240 -120.595375
-0.648804 -0.647936 0.000868 26.213863
Sum Squares: 0.00000599
Parameters determined:
1.04742757 1.21479256 0.25513999 0.31865834
etot ekin vnn vee vne vir
-40.4575012 40.4575011 13.4665102 26.2138628 -120.5953752 2.0000000
P Q R
0.2654342 1.2490591 1.3569168
Nbr. of function evaluations: 64591
7
g3/6-311 Calc. Difference Values
-0.625889 -0.625862 0.000027 392.7 kcal/mol
1.089400 1.088883 -0.000517 1.088883
2.982031 2.981391 -0.000640 -120.619905
-0.648804 -0.648965 -0.000161 26.255553
Sum Squares: 0.00000070
Parameters determined:
1.04624331 1.21015263 0.25337425 0.32745781
etot ekin vnn vee vne vir
-40.4575912 40.4575912 13.4491696 26.2555528 -120.6199047 2.0000000
P Q R
0.2650910 1.2510226 1.3572143
Nbr. of function evaluations: 41695
8
g3/6-311 Calc. Difference Values
-0.625889 -0.625878 0.000011 392.7 kcal/mol
1.089400 1.089130 -0.000270 1.089130
2.982031 2.981519 -0.000513 -120.625106
-0.648804 -0.649168 -0.000364 26.263767
Sum Squares: 0.00000047
Parameters determined:
1.04607998 1.20894081 0.25273431 0.32948318
etot ekin vnn vee vne vir
-40.4576067 40.4576068 13.4461263 26.2637667 -120.6251064 2.0000000
P Q R
0.2650274 1.2513694 1.3572679
Nbr. of function evaluations: 7375
9
g3/6-311 Calc. Difference Values
-0.625889 -0.625880 0.000009 392.7 kcal/mol
1.089400 1.089162 -0.000238 1.089162
2.982031 2.981524 -0.000507 -120.625343
-0.648804 -0.649183 -0.000380 26.264400
Sum Squares: 0.00000046
Parameters determined:
1.04605075 1.20889711 0.25273353 0.32960771
etot ekin vnn vee vne vir
-40.4576087 40.4576088 13.4457247 26.2644005 -120.6253426 2.0000000
P Q R
0.2650207 1.2514143 1.3572742
Final Results of Optimization
g3/6-311 Calc. Difference Values
-0.625889 -0.625880 0.000009 392.7 kcal/mol
1.089400 1.089162 -0.000238 1.089162
2.982031 2.981524 -0.000507 -120.625343
-0.648804 -0.649183 -0.000380 26.264400
Sum Squares: 0.00000046
Parameters determined:
1.04605075 1.20889711 0.25273353 0.32960771
etot ekin vnn vee vne vir
-40.4576087 40.4576088 13.4457247 26.2644005 -120.6253426 2.0000000
P Q R
0.2650207 1.2514143 1.3572742