###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Enter Cartesian Coordinate File Name : Enter Central Atoms for 1st Torsion : Enter Central Atoms for 2nd Torsion [Optional, =None] : Torsions Crossing the Central Bond : Torsion 1 : 1-C 5-C 8-O 9-H Torsion 2 : 6-H 5-C 8-O 9-H Torsion 3 : 7-H 5-C 8-O 9-H Choose Torsions for Fitting from Above List : Enter Total Number of Conformations : Enter the Gaussian Output File Name : Finished Reading Conformation 1 Enter the Gaussian Output File Name : Finished Reading Conformation 2 Enter the Gaussian Output File Name : Finished Reading Conformation 3 Enter the Gaussian Output File Name : Finished Reading Conformation 4 Enter the Gaussian Output File Name : Finished Reading Conformation 5 Enter the Gaussian Output File Name : Finished Reading Conformation 6 Enter the Gaussian Output File Name : Finished Reading Conformation 7 Enter the Gaussian Output File Name : Finished Reading Conformation 8 Enter the Gaussian Output File Name : Finished Reading Conformation 9 Enter the Gaussian Output File Name : Finished Reading Conformation 10 Relative Conformational Energy (QM) 1 1.7484 Kcal/mole Relative Conformational Energy (QM) 2 1.3053 Kcal/mole Relative Conformational Energy (QM) 3 0.4383 Kcal/mole Relative Conformational Energy (QM) 4 0.0000 Kcal/mole Relative Conformational Energy (QM) 5 0.3691 Kcal/mole Relative Conformational Energy (QM) 6 1.1594 Kcal/mole Relative Conformational Energy (QM) 7 1.5891 Kcal/mole Relative Conformational Energy (QM) 8 1.2678 Kcal/mole Relative Conformational Energy (QM) 9 0.6029 Kcal/mole Relative Conformational Energy (QM) 10 0.2804 Kcal/mole Initial Torsional Parameters: torsion 43 43 39 40 -1.447 0.531 0.317 0.000 0.000 0.000 Fixed Torsion 1 5 8 9 Fitting Torsion Number 1 Flag 0 Variable 1 1 Variable Flag T Variable 1 2 Variable Flag T Variable 1 3 Variable Flag T Variable 1 4 Variable Flag F Variable 1 5 Variable Flag F Variable 1 6 Variable Flag F All the Torsions Across the Bond : Fitting Torsion Number 1 Flag 0 Fitting Torsion Number 2 Flag 0 Fitting Torsion Number 3 Flag 0 Fitting Torsion Value 1 1 0.0001 Minimizing Structure 1 Fitting Torsion Value 2 1 19.9998 Minimizing Structure 2 Fitting Torsion Value 3 1 39.9998 Minimizing Structure 3 Fitting Torsion Value 4 1 59.9999 Minimizing Structure 4 Fitting Torsion Value 5 1 79.9999 Minimizing Structure 5 Fitting Torsion Value 6 1 100.0000 Minimizing Structure 6 Fitting Torsion Value 7 1 119.9999 Minimizing Structure 7 Fitting Torsion Value 8 1 140.0001 Minimizing Structure 8 Fitting Torsion Value 9 1 159.9999 Minimizing Structure 9 Fitting Torsion Value 10 1 179.9999 Minimizing Structure 10 Relative Conformational Energy (MM) 1 2.6056 Kcal/mole Relative Conformational Energy (MM) 2 2.1131 Kcal/mole Relative Conformational Energy (MM) 3 1.3912 Kcal/mole Relative Conformational Energy (MM) 4 0.9035 Kcal/mole Relative Conformational Energy (MM) 5 0.7426 Kcal/mole Relative Conformational Energy (MM) 6 0.8287 Kcal/mole Relative Conformational Energy (MM) 7 0.8569 Kcal/mole Relative Conformational Energy (MM) 8 0.5242 Kcal/mole Relative Conformational Energy (MM) 9 0.1479 Kcal/mole Relative Conformational Energy (MM) 10 0.0000 Kcal/mole Energy RMS Difference : 0.6881 Conformation 1 Weight 0.6188 Conformation 2 Weight 0.4703 Conformation 3 Weight 0.4716 Conformation 4 Weight 0.9951 Conformation 5 Weight 0.5159 Conformation 6 Weight 0.4967 Conformation 7 Weight 0.9882 Conformation 8 Weight 0.5778 Conformation 9 Weight 0.5773 Conformation 10 Weight 0.7345 Derivative : 1 1 1.0000 Derivative : 1 2 0.0000 Derivative : 1 3 1.0000 Energy Difference : 1 0.2272 Derivative : 2 1 0.9698 Derivative : 2 2 0.1170 Derivative : 2 3 0.7500 Energy Difference : 2 0.2044 Derivative : 3 1 0.8830 Derivative : 3 2 0.4132 Derivative : 3 3 0.2500 Energy Difference : 3 0.4738 Derivative : 4 1 0.7500 Derivative : 4 2 0.7500 Derivative : 4 3 0.0000 Energy Difference : 4 0.7165 Derivative : 5 1 0.5868 Derivative : 5 2 0.9698 Derivative : 5 3 0.2500 Energy Difference : 5 0.6186 Derivative : 6 1 0.4132 Derivative : 6 2 0.9698 Derivative : 6 3 0.7500 Energy Difference : 6 0.3242 Derivative : 7 1 0.2500 Derivative : 7 2 0.7500 Derivative : 7 3 1.0000 Energy Difference : 7 0.1213 Derivative : 8 1 0.1170 Derivative : 8 2 0.4132 Derivative : 8 3 0.7500 Energy Difference : 8 0.0442 Derivative : 9 1 0.0302 Derivative : 9 2 0.1170 Derivative : 9 3 0.2500 Energy Difference : 9 0.1427 Derivative : 10 1 0.0000 Derivative : 10 2 0.0000 Derivative : 10 3 0.0000 Energy Difference : 10 0.2196 Total Variable Number 4 Matrix A Elements : 2.3213 1.4930 1.5967 3.0777 1.4930 2.2615 1.5134 3.0256 1.5967 1.5134 2.5737 3.1567 3.0777 3.0256 3.1567 6.4461 Minimizing Structure 1 with New Parameters Minimizing Structure 2 with New Parameters Minimizing Structure 3 with New Parameters Minimizing Structure 4 with New Parameters Minimizing Structure 5 with New Parameters Minimizing Structure 6 with New Parameters Minimizing Structure 7 with New Parameters Minimizing Structure 8 with New Parameters Minimizing Structure 9 with New Parameters Minimizing Structure 10 with New Parameters Relative Conformational Energy (MM) 1 1.7387 Kcal/mole Relative Conformational Energy (MM) 2 1.0434 Kcal/mole Relative Conformational Energy (MM) 3 0.3101 Kcal/mole Relative Conformational Energy (MM) 4 0.0000 Kcal/mole Relative Conformational Energy (MM) 5 0.1891 Kcal/mole Relative Conformational Energy (MM) 6 0.8170 Kcal/mole Relative Conformational Energy (MM) 7 1.5132 Kcal/mole Relative Conformational Energy (MM) 8 1.0464 Kcal/mole Relative Conformational Energy (MM) 9 0.4421 Kcal/mole Relative Conformational Energy (MM) 10 0.2155 Kcal/mole Energy RMS With Fitting Parmeters : 0.1788 Optimized Torsional Parameters: torsion 43 43 39 40 -1.801 0.0 1 0.233 180.0 2 0.718 0.0 3