###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Unit Cell Dimensions : a = 3.6040 b = 9.0410 c = 6.9940 Alpha = 90.0000 Beta = 100.5000 Gamma = 90.0000 ###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Unit Cell Dimensions : a = 3.6040 b = 9.0410 c = 6.9940 Alpha = 90.0000 Beta = 100.5000 Gamma = 90.0000 Space Group Symbol : P21/n ###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Variable-Mode Truncated-Newton Conjugate-Gradient Optimization : Algorithm : AUTO Preconditioning : AUTO RMS Grad : 0.10D-03 TN Iter F Value G RMS F Move X Move CG Iter Solve FG Call 0 -154.9749 16.9941 1 1 -158.1479 6.4434 3.1731 0.0220 1 TruncNewt 2 2 -158.7605 6.5451 0.6125 0.1077 7 TruncNewt 5 3 -159.8144 3.2380 1.0539 0.0977 8 TruncNewt 8 4 -160.0436 0.2895 0.2293 0.0318 10 TruncNewt 9 5 -160.0509 0.0464 0.0073 0.0111 13 TruncNewt 13 6 -160.0512 0.0010 0.0002 0.0024 19 TruncNewt 20 7 -160.0512 0.0064 0.0000 0.0146 25 NegCurve 27 8 -160.0512 0.0305 0.0001 0.0257 35 NegCurve 40 9 -160.0515 0.0225 0.0002 0.0579 46 NegCurve 54 10 -160.0520 0.0377 0.0006 0.1278 58 NegCurve 69 11 -160.0523 0.0008 0.0002 0.0024 64 TruncNewt 76 12 -160.0523 0.0009 0.0000 0.0187 95 NegCurve 110 13 -160.0523 0.0001 0.0000 0.0754 146 TruncNewt 168 TNCG -- Normal Termination due to SmallGrad Final Function Value : -160.0523 Final RMS Gradient : 0.6978D-04 Final Gradient Norm : 0.3419D-03 ###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### The Following Parameters can be Fit for each Atom Type : (1) Van der Waals Atomic Radius (2) Van der Waals Well Depth (3) Hydrogen Atom Reduction Factor (4) Atomic Partial Charge (5) Bond Dipole Moment Magnitude (6) Bond Dipole Moment Position (7) Atomic Polarizability Enter Parameter Type then Atom Class or Type(s) : Enter Parameter Type then Atom Class or Type(s) : Enter Parameter Type then Atom Class or Type(s) : Enter RMS Gradient Termination Criterion [0.1] : Enter Number of Structures to be Used [1] : Enter Cartesian Coordinate File Name : Target for E-Lattice or E-Inter Value [=None] : File Name of Target Structure 1 : formamide.xyz_3 Number of Molecules per Structure : 4 Target E-Lattice or E-Inter Value : -17.66 Initial Values of the Parameters : ( 1) Atomic Radius Atom Type 178 1.6612 ( 2) Well Depth Atom Type 178 0.2100 Levenberg-Marquardt Nonlinear Least Squares : LS Iter F Value Total G Active G N Active F Calls 0 1557.6549 19939.6924 19939.6924 2 3 Parameters and Scaled Derivatives at Iteration 0 : ( 1) Atomic Radius Atom Type 178 1.6612 -28113.6942 ( 2) Well Depth Atom Type 178 0.2100 -2191.5431 Residual Error Function Values at Iteration 0 : ( 1) Force a-Axis Structure 1 19.2145 ( 2) Force b-Axis Structure 1 21.2317 ( 3) Force c-Axis Structure 1 24.1049 ( 4) Force Alpha Structure 1 20.9047 ( 5) Force Beta Structure 1 29.1718 ( 6) Force Gamma Structure 1 20.6445 ( 7) Lattice Energy Structure 1 0.2881 1 63.9121 3512.6855 4949.5953 1 6 Parameters and Scaled Derivatives at Iteration 1 : ( 1) Atomic Radius Atom Type 178 1.7360 -4949.5953 ( 2) Well Depth Atom Type 178 0.3150 -423.5856 Residual Error Function Values at Iteration 1 : ( 1) Force a-Axis Structure 1 0.9392 ( 2) Force b-Axis Structure 1 -1.0219 ( 3) Force c-Axis Structure 1 4.0059 ( 4) Force Alpha Structure 1 7.4982 ( 5) Force Beta Structure 1 1.9284 ( 6) Force Gamma Structure 1 6.9146 ( 7) Lattice Energy Structure 1 1.4481 2 44.2227 85.7259 116.8706 1 9 Parameters and Scaled Derivatives at Iteration 2 : ( 1) Atomic Radius Atom Type 178 1.7499 116.8706 ( 2) Well Depth Atom Type 178 0.3150 -32.2351 Residual Error Function Values at Iteration 2 : ( 1) Force a-Axis Structure 1 -1.7403 ( 2) Force b-Axis Structure 1 -4.0072 ( 3) Force c-Axis Structure 1 1.2560 ( 4) Force Alpha Structure 1 5.8467 ( 5) Force Beta Structure 1 -1.4377 ( 6) Force Gamma Structure 1 5.2191 ( 7) Lattice Energy Structure 1 2.0716 3 44.2127 29.2246 0.5723 1 12 Parameters and Scaled Derivatives at Iteration 3 : ( 1) Atomic Radius Atom Type 178 1.7496 -0.5723 ( 2) Well Depth Atom Type 178 0.3150 -41.3258 Residual Error Function Values at Iteration 3 : ( 1) Force a-Axis Structure 1 -1.6805 ( 2) Force b-Axis Structure 1 -3.9408 ( 3) Force c-Axis Structure 1 1.3172 ( 4) Force Alpha Structure 1 5.8833 ( 5) Force Beta Structure 1 -1.3629 ( 6) Force Gamma Structure 1 5.2567 ( 7) Lattice Energy Structure 1 2.0574 4 44.2127 29.1903 0.0030 1 15 SQUARE -- Normal Termination of Least Squares Final Values of Parameters and Scaled Derivatives : ( 1) Atomic Radius Atom Type 178 1.7496 0.0017 ( 2) Well Depth Atom Type 178 0.3150 -131.0519 Final Residual Error Function Values : ( 1) Force a-Axis Structure 1 -1.6808 ( 2) Force b-Axis Structure 1 -3.9411 ( 3) Force c-Axis Structure 1 1.3169 ( 4) Force Alpha Structure 1 5.8831 ( 5) Force Beta Structure 1 -1.3633 ( 6) Force Gamma Structure 1 5.2565 ( 7) Lattice Energy Structure 1 2.0575