###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### RMS Fit for All Atoms of Both Structures : 0.9819 Energy Value for Endpoint Structure 1 : 8.0830 Energy Value for Endpoint Structure 2 : 14.0799 Scan of the Synchronous Transit Pathway : N Scan F Value Path RMS G G Tan Gamma FG Call 0 8.0830 0.0000 1.3068 -0.0980 0.00562 5 1 13.4653 0.1000 25.1595 5.1486 0.04188 8 2 28.0555 0.2000 58.3018 9.2333 0.02508 11 3 46.4910 0.3000 92.0687 10.3517 0.01264 14 4 61.8824 0.4000 117.2446 7.1394 0.00371 17 5 68.3547 0.5000 126.4517 0.5533 0.00002 20 6 63.6137 0.6000 116.9951 -6.1399 0.00275 23 7 49.9410 0.7000 91.7988 -9.4341 0.01056 26 8 32.9555 0.8000 58.1622 -8.5142 0.02143 29 9 19.2334 0.9000 25.0962 -4.8439 0.03725 32 10 14.0799 1.0000 1.7917 0.0788 0.00193 35 Search for a Maximum along Synchronous Transit : ST Iter F Value Path RMS G G Tan Gamma FG Call 1 68.3351 0.4980 126.4515 0.6967 0.00003 38 2 68.3866 0.5073 126.3862 0.0009 0.00000 45 Search for a Minimum in Conjugate Directions : CG Iter F Value RMS G F Move X Move Angle FG Call Comment 0 68.3866 126.3862 45 1 38.1753 22.4887 30.2113 0.0347 24.68 49 Success 2 30.0187 26.1147 8.1567 0.0474 16.25 51 Success 3 22.5441 12.9018 7.4745 0.0596 54.40 52 Success 4 20.4115 6.7285 2.1327 0.0232 38.71 54 Success 5 20.0386 4.3260 0.3729 0.0079 38.57 56 Success Scan of the Synchronous Transit Pathway : N Scan F Value Path RMS G G Tan Gamma FG Call 0 8.0830 0.0000 1.3068 -0.0993 0.00578 59 1 9.3219 0.1000 2.6390 1.1654 0.19501 62 2 12.3311 0.2000 3.9350 1.7397 0.19547 65 3 15.6777 0.3000 4.4165 1.7097 0.14985 68 4 18.3647 0.4000 4.3999 1.2278 0.07787 71 5 19.8771 0.5000 4.3215 0.5000 0.01339 74 6 20.0655 0.6000 4.3888 -0.2673 0.00371 77 7 19.0024 0.7000 4.4172 -0.8798 0.03967 80 8 17.0499 0.8000 4.0244 -1.1366 0.07977 83 9 14.9917 0.9000 2.8837 -0.8595 0.08883 86 10 14.0799 1.0000 1.7917 0.0956 0.00285 89 Search for a Maximum along Synchronous Transit : ST Iter F Value Path RMS G G Tan Gamma FG Call 1 20.0393 0.5231 4.3252 0.3172 0.00538 92 2 20.1500 0.5640 4.3514 0.0004 0.00000 100 Search for a Minimum in Conjugate Directions : CG Iter F Value RMS G F Move X Move Angle FG Call Comment 0 20.1500 4.3514 100 1 19.9723 3.2732 0.1777 0.0046 6.65 103 Success 2 19.8083 2.2398 0.1640 0.0078 39.04 104 Success 3 19.7379 1.7708 0.0704 0.0051 47.35 106 Success 4 19.6913 1.8485 0.0466 0.0038 39.42 108 Success 5 19.6026 1.8041 0.0887 0.0094 55.31 111 Success 6 19.5541 1.7646 0.0484 0.0057 58.73 113 Success 7 19.5000 2.0966 0.0541 0.0076 63.21 116 Success 8 19.3721 1.8068 0.1279 0.0191 69.17 119 Success 9 19.3198 1.9837 0.0522 0.0087 68.24 121 Success 10 19.2533 1.2803 0.0665 0.0119 71.93 124 Success 11 19.2348 0.6111 0.0185 0.0034 61.83 126 Success 12 19.2306 0.5329 0.0043 0.0011 44.16 128 Success 13 19.2231 0.4308 0.0075 0.0025 50.92 131 Success 14 19.2213 0.2844 0.0018 0.0008 53.51 133 Success 15 19.2198 0.2701 0.0014 0.0009 50.28 135 Success 16 19.2183 0.1451 0.0015 0.0011 55.75 136 Success 17 19.2181 0.1173 0.0003 0.0002 37.00 138 Success 18 19.2178 0.1084 0.0003 0.0004 46.44 139 Success 19 19.2176 0.0644 0.0002 0.0003 48.52 141 Success SADDLE -- Normal Termination at Transition State ###################################################################### ########################################################################## ### ### ### 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 19.2176 0.0644 1 1 19.2176 0.0006 0.0000 0.0010 4 TruncNewt 6 2 19.2176 0.0000 0.0000 0.0002 15 TruncNewt 18 TNCG -- Normal Termination due to SmallGrad Final Function Value : 19.2176 Final RMS Gradient : 0.7350D-05 Final Gradient Norm : 0.3118D-04 ###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Eigenvalues of the Hessian Matrix : 1 -7.247 2 -0.000 3 0.000 4 0.000 5 0.000 6 0.000 7 0.000 8 0.074 9 13.431 10 36.946 11 52.559 12 63.153 13 83.494 14 88.633 15 105.859 16 106.412 17 115.806 18 116.539 19 117.481 20 124.811 21 125.832 22 126.301 23 140.025 24 142.061 25 143.585 26 159.069 27 171.291 28 210.746 29 219.746 30 242.370 31 255.597 32 263.207 33 290.734 34 294.632 35 308.932 36 388.001 37 612.517 38 814.317 39 814.339 40 1108.409 41 1116.641 42 1408.919 43 1536.173 44 1580.807 45 1683.096 46 1691.212 47 1733.915 48 1744.794 49 1788.128 50 1810.861 51 1856.661 52 1911.427 53 1983.192 54 1992.563 Vibrational Frequencies (cm-1) : 1 -235.515 2 -0.200 3 0.000 4 0.001 5 0.001 6 0.159 7 0.249 8 22.764 9 304.774 10 416.384 11 419.925 12 592.041 13 679.099 14 728.559 15 753.332 16 833.985 17 853.785 18 857.305 19 862.021 20 886.441 21 1008.327 22 1036.835 23 1066.684 24 1121.667 25 1191.616 26 1199.106 27 1228.536 28 1238.314 29 1292.161 30 1322.752 31 1343.022 32 1391.108 33 1403.747 34 1413.556 35 1422.557 36 1427.099 37 1458.006 38 1465.786 39 1467.569 40 1483.807 41 1513.087 42 1522.542 43 2871.328 44 2880.044 45 2885.271 46 2893.429 47 2896.362 48 2904.997 49 2923.444 50 2929.672 51 2938.026 52 2938.170 53 2948.719 54 2950.471 ###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### RMS Fit for Reactant and Product : 0.5758 Reactant Potential Energy : 8.0830 Product Potential Energy : 14.0799 Path Point : 1 Initial Point : 20.8539 Optimized Point : 9.0902 Target-Energy Difference : -0.178D-14 Gradient along Path : 4.7502 Path Point : 2 Initial Point : 19.3025 Optimized Point : 11.6198 Target-Energy Difference : -0.533D-14 Gradient along Path : 6.9728 Path Point : 3 Initial Point : 18.5254 Optimized Point : 14.5913 Target-Energy Difference : -0.178D-14 Gradient along Path : 6.9556 Path Point : 4 Initial Point : 18.6124 Optimized Point : 17.1806 Target-Energy Difference : 0.000D+00 Gradient along Path : 5.2368 Path Point : 5 Initial Point : 19.0138 Optimized Point : 18.8095 Target-Energy Difference : -0.711D-14 Gradient along Path : 2.4642 Path Point : 6 Initial Point : 19.3476 Optimized Point : 19.1908 Target-Energy Difference : 0.000D+00 Gradient along Path : -0.6223 Path Point : 7 Initial Point : 19.4698 Optimized Point : 18.3564 Target-Energy Difference : 0.178D-13 Gradient along Path : -3.2359 Path Point : 8 Initial Point : 19.5348 Optimized Point : 16.6715 Target-Energy Difference : 0.249D-13 Gradient along Path : -4.5667 Path Point : 9 Initial Point : 20.0277 Optimized Point : 14.8481 Target-Energy Difference : 0.249D-13 Gradient along Path : -3.7427 ###################################################################### ########################################################################## ### ### ### 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 18.8095 0.5816 1 1 19.2844 2.4323 -0.4749 0.0809 2 IntplnErr 4 2 19.2190 0.2257 0.0654 0.0055 3 TruncNewt 6 3 19.2176 0.0098 0.0014 0.0030 6 TruncNewt 10 4 19.2176 0.0098 0.0000 0.0062 15 TruncNewt 21 5 19.2176 0.0001 0.0000 0.0005 24 TruncNewt 31 TNCG -- Normal Termination due to SmallGrad Final Function Value : 19.2176 Final RMS Gradient : 0.7658D-04 Final Gradient Norm : 0.3249D-03 ###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Eigenvalues of the Hessian Matrix : 1 -7.247 2 0.000 3 0.000 4 0.000 5 0.000 6 0.000 7 0.000 8 0.074 9 13.431 10 36.946 11 52.559 12 63.153 13 83.494 14 88.633 15 105.859 16 106.412 17 115.806 18 116.539 19 117.481 20 124.811 21 125.832 22 126.301 23 140.025 24 142.061 25 143.585 26 159.069 27 171.290 28 210.747 29 219.746 30 242.370 31 255.597 32 263.207 33 290.734 34 294.632 35 308.932 36 388.001 37 612.517 38 814.316 39 814.339 40 1108.411 41 1116.639 42 1408.918 43 1536.174 44 1580.805 45 1683.097 46 1691.215 47 1733.915 48 1744.791 49 1788.130 50 1810.859 51 1856.658 52 1911.427 53 1983.190 54 1992.565 Vibrational Frequencies (cm-1) : 1 -235.516 2 0.001 3 0.001 4 0.001 5 0.156 6 0.209 7 0.234 8 22.772 9 304.773 10 416.384 11 419.925 12 592.040 13 679.098 14 728.560 15 753.331 16 833.986 17 853.784 18 857.305 19 862.020 20 886.441 21 1008.326 22 1036.835 23 1066.684 24 1121.666 25 1191.616 26 1199.106 27 1228.536 28 1238.315 29 1292.161 30 1322.752 31 1343.021 32 1391.108 33 1403.746 34 1413.556 35 1422.556 36 1427.099 37 1458.006 38 1465.785 39 1467.569 40 1483.806 41 1513.087 42 1522.540 43 2871.330 44 2880.042 45 2885.272 46 2893.430 47 2896.362 48 2904.999 49 2923.447 50 2929.674 51 2938.022 52 2938.166 53 2948.722 54 2950.474