###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### List of Atoms in Group 1 : 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 List of Atoms in Group 2 : 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 Active Sets of Intra- and InterGroup Interactions : Groups Type Weight 1 2 InterGroup 1.0000 Optimally Conditioned Variable Metric Optimization : VM Iter F Value G RMS F Move X Move Angle FG Call 0 -2.7217 1.5113 1 1 -7.5058 15.8560 4.7841 0.4849 0.0000 6 2 -7.6296 32.7327 0.1238 0.0390 48.6804 12 3 -8.1215 48.8982 0.4918 0.0996 54.4925 16 4 -8.7749 34.6461 0.6534 0.0926 35.6470 19 5 -10.6496 7.9404 1.8747 0.2118 35.5179 20 6 -10.9345 5.5111 0.2848 0.1762 57.9974 22 7 -11.0470 7.9908 0.1126 0.1323 50.7774 23 8 -11.2183 4.7110 0.1713 0.0573 33.6243 24 9 -11.2349 4.6654 0.0166 0.0504 56.3264 30 10 -11.2499 4.8737 0.0150 0.0056 63.5332 31 11 -11.3342 8.3847 0.0843 0.1591 85.8730 32 12 -11.3991 7.5702 0.0649 0.0692 53.9532 33 13 -11.4181 7.5810 0.0190 0.0208 88.7273 34 14 -11.4916 5.9678 0.0735 0.1061 85.2933 35 15 -11.5187 5.2885 0.0272 0.0154 60.7386 36 16 -11.5331 3.9854 0.0144 0.0391 71.6125 37 17 -11.5354 3.9432 0.0023 0.0059 104.4762 38 18 -11.6045 3.3061 0.0692 0.2625 102.0416 39 19 -11.6144 6.6825 0.0099 0.4142 91.7643 40 20 -11.6634 4.5132 0.0490 0.2044 89.4719 41 21 -11.6789 3.8811 0.0155 0.0377 101.8224 42 22 -11.7078 3.6004 0.0289 0.0595 119.8282 43 23 -11.7469 4.1741 0.0391 0.0936 103.7170 45 24 -11.7775 4.3009 0.0306 0.0131 112.0180 46 25 -12.0371 5.4246 0.2596 0.0900 91.7584 48 26 -12.1970 3.5513 0.1599 0.0681 101.8875 49 27 -12.2931 2.7539 0.0961 0.1061 90.5339 50 28 -12.3165 1.8173 0.0234 0.0196 85.9901 51 29 -12.3468 1.3452 0.0302 0.0416 71.9600 52 30 -12.3677 1.9282 0.0209 0.0516 62.8385 53 31 -12.3730 0.7351 0.0053 0.0150 84.9756 54 32 -12.3739 0.4616 0.0009 0.0155 90.1000 55 33 -12.3747 0.5359 0.0008 0.0170 79.7682 56 34 -12.3781 0.9278 0.0034 0.0936 84.8740 57 35 -12.3791 2.0044 0.0010 0.2065 91.6609 58 36 -12.3832 1.2450 0.0041 0.0895 72.7003 59 37 -12.3858 1.2188 0.0026 0.0312 88.1524 60 38 -12.3947 1.6651 0.0089 0.2658 88.3208 63 39 -12.3996 0.6919 0.0049 0.1046 73.5365 64 40 -12.4008 0.6722 0.0012 0.0297 95.4904 65 41 -12.4036 0.6041 0.0028 0.0926 95.8499 66 42 -12.4053 0.4306 0.0017 0.0210 82.7777 67 43 -12.4077 0.0792 0.0024 0.0281 83.7382 68 44 -12.4078 0.0275 0.0001 0.0156 78.8320 69 45 -12.4078 0.0054 0.0000 0.0026 111.2482 70 46 -12.4078 0.0018 0.0000 0.0000 86.7696 71 47 -12.4078 0.0000 0.0000 0.0000 94.4702 72 OCVM -- Normal Termination due to SmallGrad Final Function Value : -12.4078 Final RMS Gradient : 0.4851D-04 Final Gradient Norm : 0.6860D-04 Tinker is Exiting following Normal Termination