###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 25.6 December 2025 ## ## ## ## Copyright (c) Jay William Ponder 1990-2025 ## ### 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 25.6 December 2025 ## ## ## ## Copyright (c) Jay William Ponder 1990-2025 ## ### 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 25.6 December 2025 ## ## ## ## Copyright (c) Jay William Ponder 1990-2025 ## ### 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 0.0065 0.0000 0.0149 25 NegCurve 27 8 -160.0513 0.0495 0.0002 0.0725 36 NegCurve 42 9 -160.0519 0.0506 0.0006 0.1175 48 NegCurve 57 10 -160.0522 0.0018 0.0003 0.0026 53 TruncNewt 63 11 -160.0523 0.0030 0.0001 0.0634 85 NegCurve 96 12 -160.0523 0.0000 0.0000 0.0033 102 TruncNewt 114 TNCG -- Normal Termination due to SmallGrad Final Function Value : -160.0523 Final RMS Gradient : 0.4324D-05 Final Gradient Norm : 0.2118D-04 ###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 25.6 December 2025 ## ## ## ## Copyright (c) Jay William Ponder 1990-2025 ## ### 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 1558.5483 19941.1592 19941.1592 2 3 Parameters and Scaled Derivatives at Iteration 0 : ( 1) Atomic Radius Atom Type 178 1.6612 -28115.7624 ( 2) Well Depth Atom Type 178 0.2100 -2191.7038 Residual Error Function Values at Iteration 0 : ( 1) Force a-Axis Structure 1 19.2212 ( 2) Force b-Axis Structure 1 21.2385 ( 3) Force c-Axis Structure 1 24.1115 ( 4) Force Alpha Structure 1 20.9112 ( 5) Force Beta Structure 1 29.1782 ( 6) Force Gamma Structure 1 20.6513 ( 7) Lattice Energy Structure 1 0.2881 1 63.9392 3509.5908 4945.2289 1 6 Parameters and Scaled Derivatives at Iteration 1 : ( 1) Atomic Radius Atom Type 178 1.7361 -4945.2289 ( 2) Well Depth Atom Type 178 0.3150 -423.2803 Residual Error Function Values at Iteration 1 : ( 1) Force a-Axis Structure 1 0.9374 ( 2) Force b-Axis Structure 1 -1.0251 ( 3) Force c-Axis Structure 1 4.0036 ( 4) Force Alpha Structure 1 7.5010 ( 5) Force Beta Structure 1 1.9230 ( 6) Force Gamma Structure 1 6.9175 ( 7) Lattice Energy Structure 1 1.4510 2 44.2843 85.6259 116.7120 1 9 Parameters and Scaled Derivatives at Iteration 2 : ( 1) Atomic Radius Atom Type 178 1.7500 116.7120 ( 2) Well Depth Atom Type 178 0.3150 -32.2783 Residual Error Function Values at Iteration 2 : ( 1) Force a-Axis Structure 1 -1.7399 ( 2) Force b-Axis Structure 1 -4.0078 ( 3) Force c-Axis Structure 1 1.2561 ( 4) Force Alpha Structure 1 5.8512 ( 5) Force Beta Structure 1 -1.4403 ( 6) Force Gamma Structure 1 5.2238 ( 7) Lattice Energy Structure 1 2.0741 3 44.2742 29.2464 0.5724 1 12 Parameters and Scaled Derivatives at Iteration 3 : ( 1) Atomic Radius Atom Type 178 1.7497 -0.5724 ( 2) Well Depth Atom Type 178 0.3150 -41.3568 Residual Error Function Values at Iteration 3 : ( 1) Force a-Axis Structure 1 -1.6801 ( 2) Force b-Axis Structure 1 -3.9414 ( 3) Force c-Axis Structure 1 1.3173 ( 4) Force Alpha Structure 1 5.8877 ( 5) Force Beta Structure 1 -1.3656 ( 6) Force Gamma Structure 1 5.2613 ( 7) Lattice Energy Structure 1 2.0600 4 44.2742 29.2121 0.0030 1 15 SQUARE -- Normal Termination of Least Squares Final Values of Parameters and Scaled Derivatives : ( 1) Atomic Radius Atom Type 178 1.7497 0.0017 ( 2) Well Depth Atom Type 178 0.3150 -131.1498 Final Residual Error Function Values : ( 1) Force a-Axis Structure 1 -1.6804 ( 2) Force b-Axis Structure 1 -3.9418 ( 3) Force c-Axis Structure 1 1.3170 ( 4) Force Alpha Structure 1 5.8876 ( 5) Force Beta Structure 1 -1.3659 ( 6) Force Gamma Structure 1 5.2612 ( 7) Lattice Energy Structure 1 2.0601